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His research interests include material engineering, modelling, powder technology, and nanomaterials for mechanical and biomedical applications. Her published works in national and international impacted journals and books. He is a teacher in Chemistry. Hence, he supervised several researchers in materials science and nanometerials. 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\n
1. Introduction
\n
A fabrication of high-strength metals and alloys is an emerging field of materials science and engineering originating from continuously increased demands of industry, leading to a formation of linkage between various aspects of mechanical metallurgy, the physics or material’s mechanics.
\n
According to a well-known Hall-Petch relationship, a grain refinement through a properly conducted thermomechanical processing is one of the most efficient ways to improve a mechanical strength of metallic materials. It has been already established that the best compromise between a high-strength and an acceptable ductility is generally achieved when a grain size is in the submicron (ultrafine) regime of 100–1,000 nm. Furthermore, a large fraction of high-angle grain boundaries (HAGBs) in a material’s volume is a crucial feature supporting a kinetics of diffusion-related phenomena and resulting with, e.g., an improved environmental resistance of ultrafine-grained (UFG) materials, as compared to their counterparts with a coarse-grained structure. Processing methods involving a severe plastic deformation (SPD) have been already recognized as the most efficient and thus industrially preferable techniques of the UFG material fabrication. In SPD processes, the material is subjected to a very large plastic deformation (true strain ε is even greater than 80) usually being conducted under a hydrostatic pressure and room temperature conditions. As a consequence of the imposed intense plastic straining, a mechanical fragmentation of material grains by introducing a number of mutually intersected shear bands or a formation of fine-grained structure due to an activation of structure restoration processes (i.e., a dynamic or post-dynamic recovery and recrystallization) takes place. So far, a number of hydrostatic SPD methods such as cyclic extrusion compression (CEC), equal-channel angular pressing (ECAP), and high-pressure torsion (HPT) have been developed and implemented. However, despite of a successful fabrication of various UFG materials, these SPD methods also exhibit some serious disadvantages, e.g., a poor process efficiency, small dimensions of produced (semi-) products, or a necessity of using specialized machines and tools. Therefore, a development of SPD methods that are based on highly efficient, continuous plastic deformation processes conducted on widely available conventional processing devices has generated a considerable research interest.
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\n
\n
2. Differential speed rolling (DSR): a new continuous severe plastic deformation method
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A differential speed rolling (DSR) is a modification of the rolling process which involves a deformation with different values of a rotational speed of the upper and the lower rolls. This kind of processing belongs to the group of asymmetric rolling processes that have been already introduced to a large-scale production of flat steel products [1]. The asymmetry is introduced to the rolling process by using different diameters, different materials (that generate a differentiation of friction conditions on upper and lower surface of a deformed sample), or different rotational speed of working rolls (Figure 1). From a standpoint of design simplicity, the easiest and the best solution is the differentiation of rolls speed. In the case of the DSR process, this modification gives an unequal rolling velocity imposed to upper and lower surface of the processed sample. The main characteristic of the DSR method is a value of a rolls speed differentiation coefficient R defined as a ratio of the upper to lower rolls speed.
\n
Figure 1.
A schematic drawing of (a) a normal rolling process and different variants of the asymmetric rolling (b) with an unequal rolls diameter (differential diameter rolling), (c) with a different rolls materials (a differential friction rolling), and (d) with a differential speed rolling.
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The first theoretical description of such a process was proposed in the 1940s of the last century [2], and a further development of this method was mainly devoted to the improvement of technological aspects of the rolling process. Between 1960s and 1980s, many experiments and theoretical calculations have been carried out on the roll forces, roll torques, and rolled product shape alteration due to the existed asymmetry of rolling gap [3–6]. It has been generally established that the asymmetry of the roll gap may be utilized as a factor improving work of the hydraulic gauge control in a plate-rolling mill leading to, e.g., a prominent decrease of the rolling force and torque and improvement of a rolled strip shape. Additionally, a lower rolling force and torque are not only beneficial in terms of providing a lower wearing of tools and a higher rigidity of the rolling cage but also give a better control and make a process more applicable to produce thin sheets or foils [7]. It was shown by Dyja et al. [8] on the real example of a plate mill in the steel plant, Częstochowa (Poland), that the introduction of rolls speed asymmetry to the rolling of eight different carbon-manganese steels leads to decreasing of the rolling force in the last finishing passes up to more than 70 %, depending on the applied process parameters. It has been documented that the implementation of asymmetrical rolling in the rolling mills equipped with the hydraulically controlled adjustment of rolling gap results with an improvement of plate geometry, e.g., a flatness and transverse profile or decrease of the thickness differentiation along the plate. These results are in line with those presented by Kawalek et al. [9] indicating that a lower value of the unit press decreases an elastic deflection of a rolling stand upon an asymmetric rolling pass.
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Figure 2.
A rolling gap geometry in (a) the equal speed rolling and (b) the differential speed rolling. In the case of the DSR process, a shear zone is located between neutral points (N1′:N2′) shifted to different positions (based on [10]).
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This positive effect of the DSR implementation on technological aspects of a rolling process is attributed to a change in the deformation geometry. Roumina and Sinclair [10] reported that the differentiation of rolls speed results with a shifting of so-called neutral points (the position where the sheet velocity equals the roll velocity) on upper and lower surfaces of the sample. The neutral point associated with the slow roll is shifted toward the entrance of the roll gap, while the neutral point associated with the fast roll is moved toward the exit of the roll gap (Figure 2). This situation leads to both a different distribution of rolling pressure (and thus lowering of the rolling force) and an imposition of a high through-thickness shear strain to the material. It was also confirmed by Tian et al. [11] that the extent of cross shear region increases with the increase of the speed ratio, whereas the rolling force decreases.
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Figure 3.
A schematic drawing that is used for strain and strain rate assessment in the DSR process (based on [12]).
\n\n\n\n
Based on the assumption that the deformation gradient in the DSR method is approximated by a superposition of a plane strain (which is specific for the normal rolling process) and a simple shear in the rolling direction (Eq. (1)), Ko et al. [12] proposed approximate equations for the strain and strain rate imposed by DSR (Eq. (6)). This evaluation is based on trigonometric relationships between a geometry of a sample and a rolling gap schematically shown in Figure 3. However, it is worth noted that in this attempt the friction between a sample and the rolls is neglected; thus, calculated strain values may be underestimated:
By taking into assumption that θ is a central arc angle defined by positions of inlet and outlet points of the rolling gap, ti and tf are an initial and a final thickness of the sample, and r is the rolls radius, the following calculation procedure has been proposed.
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The θ value may be calculated by using an assumption that for satisfied contact conditions the angle value is closed to its sinus, so
sinθ≈θ=rti−tf−ti−tf22rE2
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Therefore, the contact arc length L is equal to
L=r×θ=r×rti−tf−ti−tf22r=rti−tf−ti−tf22E3
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Subsequently, the average deformation time tave is calculated as follows:
tave=LvaveE4
\n
where vave is an average rolls velocity. By having calculated the tave value, the simple shear component εxz may be defined as
εxz=vG−vD⋅taveti+tf2⋅1/2E5
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Finally, the total equivalent strain is expressed as
ε=23⋅εxx2+εxz2E6
\n
where εxx is a true logarithmic strain equal to ln(tf/ti).
\n
It should be underlined that in the “technological” attempt to the DSR process, the introduced asymmetry is rather low (usually the R value is not greater than 1.2) and thus is treated as a “correction coefficient,” whereas, since the end of 1990s, a new growing direction in the research on the DSR process has been started. In these years, first works on a possible utilization of a shear deformation imposed upon the DSR process to control a microstructure and property evolution of various engineering materials were published [13, 14] starting a “material approach” to this subject. While the shear strain is found to be proportional to the rolls speed mismatch, it is assumed that extensive microstructure changes need both a large deformation and a high ratio of rolls speed asymmetry (the R values are usually higher than 2).
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Generally, there are two main purposes for using the DSR method in a material processing. The first one is to produce high-strength materials by a grain refinement through a high-plastic strain accumulation—due to the presence of additional shear deformation, the DSR method is considered as one of the SPD techniques. The second one is to control a deformation texture that affects anisotropy of mechanical properties (and also determines a recrystallization texture formed upon a subsequent annealing). Obviously, these two purposes are in many cases simultaneously achieved.
A comparison of ultimate tensile strength (UTS) of pure copper processed by various SPD methods, an equal speed rolling and the DSR technique.
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The grain refinement effect by the DSR method was previously observed in numerous pure metals and alloys. Kim et al. [15] reported that in oxygen-free copper, submicron grain size of 820 nm is obtained after the 65 % thickness reduction in a single rolling pass by the DSR method (the R = 3). This processing also leads to a formation of a large fraction of high-angle grain boundaries (HAGBs) (~60 %) and maintaining a high electrical conductivity (that proves a low level of structure defects). Furthermore, reported results of tensile tests show that the DSR-deformed copper exhibits a superior ultimate tensile strength (UTS) than that of copper subjected to the equal speed rolling, accumulative roll bonding (ARB), or hydrostatic SPD methods (the HPT and an equal-channel angular pressing (ECAP)) (Table 1). These results clearly point toward a high efficiency of the DSR process—prominently higher strength than in the case of other competitive processing methods in a large bulk material is achieved in one simple operation.
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Similar findings were shown by Jiang et al. [22] on pure aluminum subjected to the DSR process. The authors found that the cold rolling (with the R = 3) of commercially pure aluminum to 90 % of thickness reduction leads to a formation of microstructure composed of submicron-equiaxed grains and a high fraction of HAGBs (~50 %). As in the case of the copper, the DSR-processed pure aluminum exhibits a higher strength than that processed by a normal rolling and competitive SPD-based fabrication methods (Table 2), confirming a superiority of this process over hydrostatic techniques.
A comparison of ultimate tensile strength (UTS) of commercially pure aluminum processed by various SPD methods, an equal speed rolling and the DSR technique.
\n
Some works were also devoted to a fabrication of high-strength sheets made of ultrafine-grained titanium via the DSR process. Kim et al. [29] documented that this purpose may be successfully achieved by an effective grain refinement (the grain size in the range of 100–300 nm) through the differential speed rolling (with the R = 3) to 63 % of the thickness reduction obtained in one single rolling pass at room temperature. Consequently, as-received titanium was characterized by the UTS of 895–915 MPa, which is a better result than that represented by pure Ti processed by other SPD methods (Table 3). Moreover, the same authors showed in the further work [30] that a microstructure state formed upon the proposed DSR processing ensures an enhanced corrosion resistance in acid environments (H2SO4 and HCl solutions) by altering growth kinetics of passivating oxide film. Since a formation of continuous, passive surface layer is a key factor in a biomedical usage of titanium, the DSR method shows a good usefulness in the field of various human healthcare applications.
A comparison of ultimate tensile strength (UTS) of commercially pure titanium processed by various SPD methods and the DSR technique.
\n
The strengthening of metals upon the DSR deformation is related to the structure refinement by a formation of narrowly spaced shear bands distributed homogeneously over the entire section of the sheet and a high temperature rise during the rolling. It was presented by Kim et al. [15] that the temperature rise may exceed a value of 284 K upon the cold rolling (with the R = 3) of pure copper to 65 % under a non-lubricated condition. Recent results of a more detailed experimental study by Megantoro et al. [35] confirm that the temperature rise increases with increasing either the thickness reduction or the rolls speed ratio (showing a near-linear relationship). Consequently, these conditions allow activating dynamic structure restoration phenomena (namely, continuous or discontinuous dynamic recovery or recrystallization) leading to the formation of thermally stable (up to a certain temperature [36]) microstructure composed of dislocation-free volumes (grains, subgrains) with a size in the submicron range.
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The second purpose for using the DSR processing—the control of a deformation texture that affects anisotropy of mechanical properties—is especially important in the case of aluminum and magnesium alloys. These materials mainly due to their very good strength to weight ratio are considered as candidates in many car and plane body applications. However, the main drawback of these materials is their lower formability (namely, a susceptibility to deep drawing) than conventional low carbon steels. Aluminum and aluminum alloys are well known for their high-mechanical property anisotropy (a so-called earing behavior) upon a deep drawing process. The presence of this kind of shape defects of processed components generates a necessity for using additional operations and a waste of large quantity of the material. It was recognized that the main determinant of such behavior is a {1 0 0}<1 0 0> cubic crystallographic texture formed in a fully annealed state. On the other hand, it was proposed by Lequeu and Jonas [37] that formation of the undesired {1 0 0}<1 0 0> recrystallization texture component may be prominently inhibited through an application of shear deformation prior a heat treatment. Therefore, a number of works have been devoted to a development of asymmetric rolling-based processing techniques that allow for the fabrication of aluminum alloy sheets with enhanced formability.
\n
Engler et al. [38] reported that the most efficient method of the formability improvement is to introduce {1 1 1} textures (composed of crystallographic orientations that are characterized by {1 1 1} crystallographic planes parallel to a rolling plane). Since these orientations are normally found in bcc metals and alloys (and are responsible for an excellent drawability of low carbon steels), in the case of fcc metals, they may be produced only by shearing. Jin and Lloyd [39] proved that the recrystallization texture of AA5754 aluminum alloy is randomized (the {0 0 1}<1 0 0> component is prominently reduced), when a high-ratio (R = 1.5 and R = 2) asymmetric rolling is applied before the annealing treatment. The {1 1 1} shear deformation texture is maintained in the material after annealing that allows lowering a so-called planar anisotropy (that characterizes an alteration of mechanical properties in different directions lying in the rolling plane). Analogous results were also documented by Sakai et al. [40] who showed that 5052 aluminum alloy cold deformed to 75 % of thickness reduction in a two-pass asymmetric rolling process followed by recrystallization annealing at temperature of 310–460 °C exhibits almost perfectly isotropic mechanical behavior (values of the planar anisotropy coefficient were reduced to near zero). Similar findings on 5251 aluminum alloy were also presented by Polkowski and Jóźwik [41].
\n
While magnesium alloys (especially these containing Al and Zn additions—a so-called AZ series) are in many fields superior to aluminum alloys (e.g., possess a lower density and thus a better specific strength), their problematic formability concerns even a greater attention. Over a last few years, a number of scientific works have been devoted to a fabrication of Mg alloy sheets with a good drawability. It was proposed that the main reason for a very poor cold formability and a high mechanical anisotropy is an induction of a strong {0 0 0 1} basal texture in conventional plastic-forming processing [42] due to limited number of slip systems in hexagonal close-packed (hcp) crystal structure [43]. Results of an extensive study on various Mg alloys, e.g., AZ31 [44–47], AZ91 [48], AM31 [49, 50], or ZK60 [51, 52] alloys, showed that the DSR has a great impact on the intensity of the basal texture and plasticity of these materials. Generally, it was established that increasing the shear deformation by raising either the rolls speed ratio or a rolling reduction leads to weakening of the basal texture through facilitating the activation of prismatic slip during deformation. The basal texture weakening effect at high speed ratios is attributed to extensive tension twinning that occurred in the basal-oriented matrix, which in turn is exceptionally found in a conventional rolling process. Consequently, the DSR-fabricated Mg alloy sheets are characterized not only by more isotropic properties but also by the enhanced plasticity combined with exceptionally high strength (that is related to the simultaneous structure refinement [53–55]). Therefore, the DSR process is considered to be one of the most efficient techniques for processing these materials.
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A newly proposed interesting usage of the DSR process is a fabrication of composite materials via a powder compaction [56] or an improvement of properties of these materials in the additional step of a manufacturing process. It was recently reported by Yoo et al. [57] on the example of carbon nanotube/copper and by Kim et al. [58] in a study on TiC/aluminum metal matrix composites that the large amount of redundant shear strain induced during the DSR significantly facilitates the dispersion of the reinforcement (through breaking up their clusters), having also a positive impact on mechanical properties of processed materials. It is believed that this research direction will become more and more important in a near future.
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By summarizing, it should be again underlined that the DSR process exhibits a great potential in a large-scale fabrication of bulk metal components with enhanced mechanical properties and formability. The high imposed shear strain leads to an extensive structural evolution involving a grain refinement, affecting a crystallographic texture and a distribution of “second-phase” particles. What is very important, resulting mechanical properties of DSRed materials are much better than those of conventionally cold-rolled materials and at least not worse than those of counterparts subjected to hydrostatic SPD methods while having an undeniable advantage of a better efficiency in terms of a larger quantity of processed material and a lower number of needed operations.
\n
\n\n',keywords:"Sheet forming, Ultrafine-grained materials, Severe plastic deformation, Differential speed rolling, Formability",chapterPDFUrl:"https://cdn.intechopen.com/pdfs/51546.pdf",chapterXML:"https://mts.intechopen.com/source/xml/51546.xml",downloadPdfUrl:"/chapter/pdf-download/51546",previewPdfUrl:"/chapter/pdf-preview/51546",totalDownloads:2213,totalViews:419,totalCrossrefCites:5,totalDimensionsCites:10,totalAltmetricsMentions:0,impactScore:4,impactScorePercentile:91,impactScoreQuartile:4,hasAltmetrics:0,dateSubmitted:"February 2nd 2016",dateReviewed:"May 30th 2016",datePrePublished:null,datePublished:"October 19th 2016",dateFinished:"July 2nd 2016",readingETA:"0",abstract:"This chapter presents an actual progress in the usage of a new processing method called differential speed rolling (DSR) to a fabrication of metallic sheet materials with enhanced mechanical properties. An introduction of the rolls speed differentiation to a rolling process results with qualitative and quantitative changes of imposed strain and thus to new structural effects as compared to a conventional rolling. The presence of additional high through-thickness shear strain in the DSR technique is utilized to a substantial grain refinement (to a fabrication of high-strength ultrafine-grained materials) and therefore is regarded as one of the severe plastic deformation (SPD) methods. In this chapter, mechanical properties of selected DSRed metals are compared to those of their counterparts processed by competitive hydrostatic SPD methods. Moreover, the imposed complex strain state in the DSR method significantly affects a crystallographic texture of fabricated sheet materials leading to more favorable anisotropic characteristics and to an improved formability that is especially important in the case of aluminum and magnesium alloys.",reviewType:"peer-reviewed",bibtexUrl:"/chapter/bibtex/51546",risUrl:"/chapter/ris/51546",book:{id:"5262",slug:"progress-in-metallic-alloys"},signatures:"Wojciech Polkowski",authors:[{id:"185068",title:"Dr.",name:"Wojciech",middleName:null,surname:"Polkowski",fullName:"Wojciech Polkowski",slug:"wojciech-polkowski",email:"wpolkowski@wat.edu.pl",position:null,profilePictureURL:"//cdnintech.com/web/frontend/www/assets/author.svg",institution:{name:"Foundry Research Institute",institutionURL:null,country:{name:"Poland"}}}],sections:[{id:"sec_1",title:"1. Introduction",level:"1"},{id:"sec_2",title:"2. Differential speed rolling (DSR): a new continuous severe plastic deformation method",level:"1"}],chapterReferences:[{id:"B1",body:'\nA. Nilsson, I. Salvator, P.D. Putz. Using asymmetrical rolling for increased production and improved material properties. Report of Research Programme of the Research Fund for Coal and Steel, RFSR-CT-2006-00011, 2006–2009. 2012. pp. 5–27 DOI: 10.2777/14782\n'},{id:"B2",body:'\nE. Siebel. The theory of rolling process with separately driven rolls. Archive for the Iron and Steel Industry. 1941;15:125–128.\n'},{id:"B3",body:'\nW. Johnson, G. Needham. Further experiments in asymmetrical rolling. International Journal of Mechanical Sciences. 1966;8:443–455. DOI: 10.1016/0020-7403(66)90014-2\n'},{id:"B4",body:'\nP. Dewhurst, I.F. Collins, W. Johnson. A theoretical and experimental investigation into asymmetrical hot rolling. International Journal of Mechanical Sciences. 1974;16:389–397. DOI: 10.1016/0020-7403(74)90013-7\n'},{id:"B5",body:'\nI.F. Collins. 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Formation of nano-sized grains in Cu and Cu-Fe-P alloys by accumulative roll bonding process . Metals and Materials International. 2006;12:225–231. DOI: 10.1007/BF03027535\n'},{id:"B22",body:'\nJ. Jiang, Y. Ding, F. Zuo, A. Shan. Mechanical properties and microstructures of ultrafine-grained pure aluminum by asymmetric rolling. Scripta Materialia. 2009;60:905–908. DOI: 10.1016/j.scriptamat.2009.02.016\n'},{id:"B23",body:'\nJ.W. Wang, Q.Q. Duan, C.X. Huang, S.D.Wu, Z.F. Zhang. Tensile and compressive deformation behaviors of commercially pure Al processed by equal-channel angular pressing with different dies. Materials Science and Engineering A. 2008;496:409–416. DOI: 10.1016/j.msea.2008.05.041\n'},{id:"B24",body:'\nM. Ibrahim Abd El Aal, H.Y. Um, E.Y. Yoon, H.S. Kim. Microstructure evolution and mechanical properties of pure aluminum deformed by equal channel angular pressing and direct extrusion in one step through an integrated die. Materials Science & Engineering A. 2015;625:252–263. DOI: 10.1016/j.msea.2014.11.089\n'},{id:"B25",body:'\nH. Jafarzadeh, K. Abrinia. Fabrication of ultra-fine grained aluminium tubes by RTES technique. Materials Characterization. 2015;102:1–8. DOI: 10.1016/j.matchar.2014.12.025\n'},{id:"B26",body:'\nS.S. Satheesh Kumar, T. Raghu. Structural and mechanical behaviour of severe plastically deformed high purity aluminium sheets processed by constrained groove pressing technique. Materials and Design. 2014;57:114–120. DOI: 10.1016/j.matdes.2013.12.053.\n'},{id:"B27",body:'\nA. Abdulstaar, E. A. El-Danaf, N. S. Waluyo, L. Wagner. Severe plastic deformation of commercial purity aluminum by rotary swaging: microstructure evolution and mechanical properties. Materials Science and Engineering A. 2013;565:351–358. DOI: 10.1016/j.msea.2012.12.046\n'},{id:"B28",body:'\nY. Ito, Z. Horita. Microstructural evolution in pure aluminum processed by high-pressure torsion. Materials Science and Engineering A. 2009;503:32–36. DOI: 10.1016/j.msea.2008.03.055\n'},{id:"B29",body:'\nW.J. Kim, S.J. Yoo, J.B. Lee. Microstructure and mechanical properties of pure Ti processed by high-ratio differential speed rolling at room temperature. Scripta Materialia. 2010;62:451–454. DOI: 10.1016/j.scriptamat.2009.12.008\n'},{id:"B30",body:'\nH.S. Kim, S.J. Yoob, J. W. Ahn, D. H. Kim, W.J. Kim. Ultrafine grained titanium sheets with high strength and high corrosion resistance. Materials Science and Engineering A. 2011;528:8479–8485. DOI: 10.1016/j.msea.2011.07.074\n'},{id:"B31",body:'\nX. Zhao, W. Fu, X. Yang, T.G. Langdon. Microstructure and properties of pure titanium processed by equal-channel angular pressing at room temperature. Scripta Materialia. 2008;59:542–545. DOI: 10.1016/j.scriptamat.2008.05.001\n'},{id:"B32",body:'\nD.H. Kang, T.W. Kim. 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Texture of AZ31B magnesium alloy sheets produced by differential speed rolling technologies. Rare Metals. 2012;31:415–419. DOI: 10.1007/s12598-012-0530-7\n'},{id:"B45",body:'\nJ.B. Lee, T.J. Konno, H.G. Jeong. Effect of differential speed rolling on the anisotropy of mechanical properties and texture evolution of AZ31 Mg alloys. Journal of Alloys and Compounds. 2010;499:273–277. DOI: 10.1016/j.jallcom.2010.03.186\n'},{id:"B46",body:'\nW.J. Kim, B.G. Hwang, M.J. Lee, Y.B. Park. Effect of speed-ratio on microstructure, and mechanical properties of Mg-3Al-1Zn alloy in differential speed rolling. Journal of Alloys and Compounds. 2011;509:8510–8517. DOI: 10.1016/j.jallcom.2011.05.063\n'},{id:"B47",body:'\nX. Huang, K. Suzuki, A. Watazu, I. Shigematsu, N. Saito. Improvement of formability of Mg-Al-Zn alloy sheet at low temperatures using differential speed rolling. Journal of Alloys and Compounds. 2009;470:263–268. DOI: 10.1016/j.jallcom.2008.02.029\n'},{id:"B48",body:'\nW.J. Kim, J.D. Park, W.Y. Kim. Effect of differential speed rolling on microstructure and mechanical properties of an AZ91 magnesium alloy. Journal of Alloys and Compounds. 2008;460:289–293. DOI: 10.1016/j.jallcom.2007.06.050\n'},{id:"B49",body:'\nL.L. Chang, J.H. Cho, S.K. Kang. Microstructure and mechanical properties of twin roll cast AM31 magnesium alloy sheet processed by differential speed rolling. Materials and Design. 2012;34:746–752. DOI: 10.1016/j.matdes.2011.06.060\n'},{id:"B50",body:'\nL.L. Chang, S.B. Kang, J.H. Cho. Influence of strain path on the microstructure evolution and mechanical properties in AM31 magnesium alloy sheets processed by differential speed rolling. Materials and Design. 2013;44:144–148. DOI: 10.1016/j.matdes.2012.07.052\n'},{id:"B51",body:'\nW.J. Kim, M.J. Kim, J.Y. Wang. Superplastic behavior of a fine-grained ZK60 magnesium alloy processed by high-ratio differential speed rolling. Materials Science and Engineering A. 2009;527:322–327. DOI: 10.1016/j.msea.2009.08.064\n'},{id:"B52",body:'\nX.B. Gong, S.B. Kang, S.Y. Li, J.H. Cho. Enhanced plasticity of twin-roll cast ZK60 magnesium alloy through differential speed rolling. Materials and Design. 2009;30:3345–3350. DOI: 10.1016/j.matdes.2009.03.040\n'},{id:"B53",body:'\nW.J. Kim, Y.G. Lee, M.J. Lee, J.Y. Wang, Y.B. Park. Exceptionally high strength in Mg-3Al-1Zn alloy processed by high-ratio differential speed rolling. Scripta Materialia. 2011;65:1105–1108. DOI: 10.1016/j.scriptamat.2011.09.029\n'},{id:"B54",body:'\nW.Y. Kim, W.J. Kim. Fabrication of ultrafine-grained Mg–3Al–1Zn magnesium alloy sheets using a continuous high-ratio differential speed rolling technique. Materials Science and Engineering. 2014;594:189–192. DOI: 10.1016/j.msea.2013.11.066\n'},{id:"B55",body:'\nJ.B. Lee, T.J. Konno, H.G. Jeong. Grain refinement and texture evolution in AZ31 Mg alloys sheet processed by differential speed rolling. Materials Science and Engineering B. 2009;161:166–169. DOI: 10.1016/j.mseb.2009.02.021\n'},{id:"B56",body:'\nT. Hirohata, S. Masaki, S. Shima. Experiment in metal powder compaction by differential speed rolling. Journal of Materials Processing Technology. 2001;111:113–117. DOI: 10.1016/S0924-0136(01)00492-7\n'},{id:"B57",body:'\nS.J. Yoo, S.H. Han, W.J. Kim. A combination of ball milling and high-ratio differential speed rolling for synthesizing carbon nanotube/copper composites. Carbon. 2013;61:487–500. DOI: 10.1016/j.carbon.2013.04.105\n'},{id:"B58",body:'\nW.J. Kim, S.I. Hong, J.M. Lee, S.H. Kim. Dispersion of TiC particles in an in situ aluminum matrix composite by shear plastic flow during high-ratio differential speed rolling. Materials Science and Engineering A. 2013;559:325–332. DOI: 10.1016/j.msea.2012.08.106\n'}],footnotes:[],contributors:[{corresp:"yes",contributorFullName:"Wojciech Polkowski",address:"wpolkowski@wat.edu.pl",affiliation:'
Department of Advanced Materials and Technologies, Faculty of Advanced Technologies and Chemistry, Military University of Technology, Warsaw, Poland
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1. Introduction
The DFT method developed by Walter Kohn with his collaborators more than 55 years ago is widely used for study molecular systems and solids. First, Kohn published with Hohenberg [1] their famous theorem on which the DFT theory is based. Then Kohn with Sham [2] obtained their well-known Kohn-Sham equation. The number of citations on these first Kohn and collaborators publications is increased every year [3]. In 2010 papers [1, 2] were cited 11,000 times and in 2012 14,000 times. So, we can expect that at present the number of citations will be larger.
Last years, the number of Congresses on Nanosciences and Nanotechnologies is considerably increased. In one of the reports made in Las Vegas on October 2016 by Miyazaki, it was claimed that using the modern computational facilities they were able to apply the DFT molecular dynamic simulation to systems with million atoms, see Ref. [4]. Certainly, it can be done only using the traditional Kohn-Sham (KS) formalism based on the electron density ρr and its modifications by gradients.
The electron density is the diagonal element of the spinless one-particle reduced density matrix,
ρr1=N∑σ1,…,σN∫Ψr1σ1…rNσN2dV1E1
In Eq. (1), the spin projections σi span over the whole spin space and the spatial coordinates are integrated over the N − 1 electrons excepting the first. If Ψ is defined in 4N-dimensional Gilbert space, ρr is defined in a three-dimensional space. Evidently, the calculations, in which only ρr-formalism is used, will be considerably faster than Ψ-formalism is used, and the ρr-formalism can be applied to larger systems.
Let us consider another point: what we lose, if we use ρ-formalism with the modulus of Ψ2 squared, as in Eq. (1), instead of the wave function formalism. It is evident that in the transition from the wave function formalism to the probability density Ψ2, we lose the phase of the wave function. Due to the insensitivity of the probability density to the symmetry of the state (we will discuss it in the following sections), we also lose the symmetry characteristic of the wave function and cannot determine the Pauli permitted states, on which molecular spectroscopy is based. The diagonal element of the full and all reduced density matrices, as it was proved in my studies and discussed in book [5], does not depend on the symmetry of the state and its dimensionality.
It can be expected that after integration we lose some information. In the case of electron system, the one-particle reduced density matrix must be used. This leads to loss of information connected with the two-particle correlations, which are described by the two-particle reduced density matrix.
What is not evident and deserves a special discussion: as it was proved by the author for an arbitrary many-electron system, the total spin S of the system in principle cannot be introduced in the DFT studies. This can be done at the two-particle reduced density matrix level. In the Section 2, we will discuss this problem in detail.
On the other hand, even at the framework of the two-particle reduced density matrix formalism, one cannot study the non-additive many-body effects, which determined by many-body forces, In this connection, I would like to mention that when I arrived from Moscow to Mexico by invitation of the Director of IF-UNAM Octavio Novaro and was working in his laboratory, we obtained a closed formula for the energy of N-body interactions [6].
Later on, in the author book [7], Chapter 4, different general cases for the many-body forces have been considered, see also paper [8]. In several publications, e.g., in Refs. [9, 10], it was conclusively demonstrated that the clusters built from closed-shell atoms (atoms without valence electrons) are stabilized by the three-body forces. The alkaline-earth clusters: Ben, Mgn, Can, and etc. are the typical example of such clusters. They are stabilized by the three-body forces, It is also important to mention that for the stability of rare-gas clusters the three-body dispersion forces, which are known as the Axilrod-Teller-Muto forces, play a decisive role, see Section 4.3.3 in Ref. [7] and recent review by Johnson and co-authors [11].
It is instructive to discuss shortly the physical sense of the non-additivity and many-body forces concepts. As is well known, the interaction of charge particles is described by the Coulomb law
V=∑a<bqaqbrab,E2
where charges qi are considered as points. Eq. (2) contains only two-particle interactions, so, it is additive. However, in quantum mechanics, the charge particles are not points and they are not rigid. Atoms and molecules obey quantum-mechanical laws. If we consider the Coulomb interactions between charged atoms (or charged molecules), the additivity is lost. The interaction will depend on surrounding. In the case of three atoms, the third atom can polarize the electronic structure of two others, and this leads to three-body forces, since the interaction depends on three interatomic distances.
It should be noted that the possibility of application of DFT approaches to large systems, which were not available to be studied before, induced a euphoria in the DFT community. This euphoria led to wide using DFT methods without an analysis of the limitations following from quantum mechanics.
In many publications it was revealed that the applications of DFT method in some cases lead to incorrect results. First, it was recognized in the DFT studies of intermolecular interactions. The potential curves obtained by the early created DFT functionals for many stable in experiments dimers were repulsive, since in these DFT functionals the dispersion energy was not taken into account.
Then it became clear that DFT methods meet serious difficulties in studies of transition metals with nd electrons. These problems were analyzed by many authors, e.g., by Cramer and Truhlar [12]. I would like to stress that most of difficulties discussed in their review [12] are connected with the problem of spin in DFT approach and in principle cannot be resolved in the framework of the electron density, ρ(r), which belong to the one-particle reduced density matrix, see Eq. (1). The spin problem in DFT approaches will be analyzed in detail in Sections 2 and 3.
Last years, many comparative studies of the relative precision of exchange-correlation (XC) functionals are published. Below I will discuss some important, from my viewpoint, DFT papers published on this topic in the last years. Certainly, the list of selected papers is only a little part of thousands DFT papers that are published each year.
Gillan et al. [13] analyzed different kind of XC functionals for liquid and ice water and water clusters. The conclusion was that many functionals are not satisfactory because do not describe correctly the dispersion. Let us stress that this situation takes place for such widely studied substance as water. The authors mentioned that after they included in XC functionals the non-local dispersion, the results still cannot be admitted as completely satisfactory.
In the Taylor et al. [14] paper, the precision of DFT calculations of intermolecular interactions with respect to highly accurate benchmarks for 10 dimers was analyzed. Their review is comprised 17 authors, among them are the well-known creators of XC functionals Angyán, Hirao, Scuseria, Truhlar and others.
The perspectives of DFT theory were discussed in the paper by Truhlar and collaborators [15]. The authors also analyzed recent Minnesota functionals. On the other hand, Mardirossian and Head-Gordon [16] benchmarked the Minnesota functionals using a very comprehensive database and came to conclusion that none of them are state-of-the-art for non-covalent interactions and isomerization energy.
In the article published by Medvedev et al. in collaboration with Perdue [17], 128 XC functionals created in period 1974–2015 were analyzed. The authors [17] made the comparison of the normalized error for different functionals for atoms and its ions, see Figure 1, using the CCSD approximation as a reference level. It is important to stress that according to their results the normalized error of ρr up to 2000 decreased and then increased due to the introduction of semiempirical functionals.
Figure 1.
The precision of calculating ρ using different functionals.
Kepp [18] made a comment on the conclusion by the authors [17] that after the early 2000 the functionals strayed from the path toward exactness. Kepp indicated that the “straying” is not chemically relevant to the studied systems. In their response [19], the authors performed a special calculation, from which follows that their results are valid also for heavier system, including molecules.
In the next paper published by Perdew with Medvedev et al. [20], the authors discuss the possibilities and pitfalls of statistical error analysis, taking as an example the ranking of approximate functionals by the accuracy of their self-consistent electron densities.
As mentioned above in our discussion of last publications, the DFT community is concerned on the still existing problems in some applications of DFT approaches and most of these problems are connected with the quality of XC functionals. I like and completely agree with the witty comment made by Savin [21]:
“The existing great number of different expressions for the XC functionals can be considered as evidence that we still have not satisfactory correct XC functionals”.
Among new publications, it is important to mention the very recent paper published by Perdue with collaborates [22], in which the problem of the symmetry breaking in DFT was discussed. The interesting paper was recently published by Bartlett [23]. Even the title of the paper “Adventures in DFT by a wavefunction theorist” looks quite intriguing. I also recommend readers the quite comprehensive and interesting review by Johnson and co-authors [11] published in 2021.
In my following discussions, I will analyze in detail the two problems:
The first problem is connected with the definition of spin in the KS-DFT framework. It will be shown that the concept of the total spin S of the state, in principle, cannot be defined in the frame of electron density formalism.
The second problem is related to the degenerate states in DFT. As follows from the general conceptions of quantum mechanics, at Born-Oppenheimer approximation in the case of degenerate states, the electronic and nuclear motions cannot be separated, they are mixt by so-called vibronic interactions. This problem will be discussed in Section 3.
In this chapter I will not discuss Ψ-versions of DFT that solves many problems in DFT but lost the simplicity of KS-DFT formulation. The Ψ-formalism was successfully combined with DFT approach by Gőrling, Trickey, and some other investigators. Nevertheless, the existing problems in the applications of DFT approach are still remaining actual. I will discuss them in the next two sections. The discussion will be based on two theorems proved by the author in 2007 [24].
2. Electron density ρ and the total spin S
It was recognized sufficiently long ago that the concept of the total spin of the many-electron quantum state is quite difficult to base in the frame of DFT approaches. Studying the two-electron system, McWeeny [25] came to conclusion the electron density does not allow to identify the spin state. McWeeny formulated it as the following statement:
“Electron spin is in a certain sense extraneous to the DFT”.
In their analysis of DFT foundation, Weiner and Trickey [26] came to conclusion that
“…the way that the ρ-based XC potential takes account of spin is very obscure except in the simplest configurations”.
The statements of McWeeny and Weiner-Trickey are quite cautious. I would like to formulate it more definite:
“The conception of spin in principle cannot be defined in DFT at the level of the first reduced density matrix”.
To the best of my knowledge, the concept of spin was discussed in DFT community only for two-electron systems. In my article [24], I proved the theorem that the electron density does not depend upon the total spin of the state for N-electron system. This proof was done applying the formalism of the permutation group.
I would like to mention that in the Ψ-formalism used by Slater [27], he presented the wave function as a linear combination of determinants, corresponding to a given value of the total spin S. It does not allow to obtain any conclusions about spin. On the other hand, as I noted above, in my articles, firstly in Ref. [24], I obtained the proof for N-particle system for the independency of the electron density from the total spin S of the state. It was achieved applying the permutation group apparatus. For understanding the following text, I presented in this section the short description of the formalism of permutation groups. For more detail description, see Appendix in the end of this chapter or chapter 2 in my book [28].
The permutation group is characterized by Young diagrams λ:
λ=λ1λ2…λk,
λ1≥λ2≥…≥λk,∑i=1kλi=N.E3
The rows in the Young diagram are represented in decreasing order. The presence of several rows with equal length λi is indicated by a power of λi. For example, [λ] = [2212] is depicted graphically as
I would like to mention that in Appendix, I describe the unusual biography of Alfred Young who was not a professional mathematician but was a country clergyman.
Though the concept of spin has enabled to explain the nature of chemical bond, the electron spins are not involved directly in the formation of the latter. The interactions responsible for chemical bonding have a purely electrostatic nature. In non-relativistic approximation, the Hamiltonian does not depend on the spin, that means that the spin is saved, and we can operate with the value of the total spin S in the considered state.
According to PEP, the total electron wave function can be constructed as a sum of product of the spatial and spin wave functions symmetrized in respect to the irreducible representations Гλ [28].
Ψ1N=1fλ∑rΦrλΩr∼λ∼.E4
In Eq. (4), λ is the Young diagram and Гλ∼ denotes the representation conjugate to Гλ. Its matrix elements are
Γr∼t∼λ∼P=−1pΓrtλP.E5
where p is the parity of permutation P. The spin Young diagram λ∼ is dual to λ, i.e., it is obtained from the latter by replacing rows by columns. For example,
Let us return to Eq. (4), where the sum is taken over all basis functions of the representation. The normalization of the total wave function is provided by the factor 1/fλ. It should be mentioned that the electron spin has only two projections sz=±½, therefore the spin Young diagram λ∼ must have no more than two boxes per columns. In one box, the projection of spin sz=½ in the other box sz=−½. It means that the total spin of this column equals 0. It is evident that the contribution to the total spin of the system of electrons will come only from uncoupled electron spins, that is, from the length of rows. The value of the total spin corresponding to spin Young diagram λ∼ is equal to
S=12λ∼1−λ∼2.E6
Eq. (6) enables one to find easily the values of the spin S for each spin Young diagram. For example, the spin corresponding to the spin Young diagram λ∼=31, is equal to S=1.
Let us mention that in the case of particles with s>½, for a given Young diagram can correspond several values of S.If spin of the particle s=1, to λ=31 can be attributed three values of S=1,2, and 3, see Table 2 in Section C4 in Appendix C of my book on PEP [5].
As follows from experiment, the wave function of elementary particles can be only completely symmetric or antisymmetric. It allowed to generalize the PEP, primary formulated by Pauli only for electrons, for all elementary particles:
The only possible states of a system of identical particles possessing spin s are those for which the total wave function transforms upon interchange of any two particles as
PijΨ1…i…j…N=−12sΨ1…i…j…N.E7
That is, it is symmetric for integer values of s (the Bose-Einstein statistics) and antisymmetric for half-integer values of s (the Fermi-Dirac statistics).
According to Ehrenfest and Oppenheimer [29], this formulation is valid not only for elementary particles, but it is valid for different composite particles as well. As examples of composite particles, the authors considered atoms, molecules, and nuclei composed by electrons and protons (at that time the neutron had not been discovered). According to the presented above the general formulation of PEP for elementary particles, the wave-functions that described them can have only two types of symmetry: completely symmetric or antisymmetric, depending on their intrinsic value of spins.
The composite particles considered by Ehrenfest and Oppenheimer [29], were composed by fermions, that is, from particles with spin ½. So, the even number of particles leads to the Bose-Einstein statistics and odd number to the Fermi-Dirac statistics,
To the best of my knowledge, the scientists that had developed methods allowing to use the conception of spin in DFT calculations considered only two-particle systems. The general case of the N-electron system was considered firstly by the author in Ref. [24] where it was proved the theorem named by some authors as the Kaplan Theorem 2. This theorem was formulated in the following manner:
“The electron density of an arbitrary N-electron system, characterized by the N-electron wave function corresponding to the total spin S and constructed on some orthonormal orbital set, does not depend upon the total spin S and always preserves the same form as it is for a single-determinantal wave function.”
According to this theorem, for any permutation symmetry of the spatial wave function described by the Young diagram [λ] that correspond to a definite value of spin S, the electron density is equal
ρtλr=∑n=1Nφn2.E8
It is a well-known expression of the electron density for the state described by the one-determinantal function with single-occupied orbitals. It can be shown that in the case of orbital configuration with arbitrary occupation numbers, the final expression (6) has not changed and will also correspond to the electron density for the one-determinantal function.
As follows from the discussion in the beginning of this section, at the first reduced density matrix approximation the concept of spin in principle cannot be introduced in the frame of traditional KS approach and at the gradient correction level as well. In more detail see the discussion based on the theory of permutation group in my paper, Ref. [24] or in some earlier papers.
From the analysis of the discussed above theorem follows that for different values of the total spin S, the expression for obtained electron density does not changed and have the same value as for wave function presented as a single Slater determinant. In this connection, it should be mentioned that about the ambiguity of the description by the electron density was known many years ago. I will cite two publications: more than 40 years ago Harriman [30] demonstrated that for each electron density ρ it can be constructed an arbitrary number of orthonormal orbitals, while in 2001 Cappelle and Vignale [31] showed that at the LSDA approximation it can be constructed different sets of potentials having the same ground state density.
Mean-while, different methods allowing taking into account the spin multiplet structure were developed, see Ref. [24] and references therein. In next section, I will discuss two groups of these methods.
3. Methods allowing take into account the spin multiplet structure within the DFT approach
It should be mentioned that the methods, taking into account the spin multiplet structure, are beyond the KS formalism. In most of these methods the Ψ-formalism is used. I will consider two widely used approaches:
One of the first publications, in which the spin multiplet structure was taken into account in the frame of DFT, was the paper by Ziegler et al. [32]. For each value of the total spin S, they built the appropriate combinations of the Slater determinants. The factor giving the value of spin was obtained by correcting the exchange energy, EX. In publications [33, 34, 35], in which scientists applied the Ziegler et al. approach, only the exchange energy was considered. Mineva et al. [36] are stressed that the scientists [33, 34, 35] developing after Ziegler et al. the methods that allows to take into account the conception of spin in the DFT studies, are considered only the exchange energy, EX, and did not consider the correlation energy, EC. This led to the incorrect multiplet structure. To the best of my knowledge, this drawback has not been discussed in the DFT community.
In some applications, the Ziegler et al. method was named as Multiplet Structure Method, or shortly MSM. In the following text, I will use this abbreviation. Usually the exchange-correlation functional, EXC, is presented as a sum of exchange, EX, and correlation EC, energies:
Exc=Ex+Ec.E9
In the studies based or developing MSM approach [32, 33, 34, 35], the value of the total spin S was found using only the exchange energy EX, and then applied to the total Exc. It is evident that the contribution of the correlation energy EX, is not the same as the exchange energy. Therefore, if Ec is multiplied by the same factor as it was found for Ex then it will give a wrong multiplet structure, because the exchange and correlations functionals should have a different dependence on S.
In the second group of methods [37, 38, 39, 40, 41], designated as restricted open-shell Kohn-Sham (ROKS) method, the open-shell theory of Roothaan [42] was used. In the first publication by Russo et al. [37], the Hamiltonian of Roothaan [42] was used, but the exchange term was replaced by the exchange-correlation functional. The authors [38, 39, 40, 41], combined the ROKS methods with the MSM approach. As a result, the methods elaborated in publications [38, 39, 40, 41] carried the same mistakes as the first ROKS method created by Russo et al. [37]. They do not provide the correct spin value for the correlation functional.
As stated above, both approaches MSM and ROKS, do not provide the correct total spin S for the correlation functionals.
According to calculations by Illas et al. [43], the ferromagnetic coupling is exaggerated, if the DFT method approaches are used. This agreed with our precise Mn2 calculations performed with Mavridis group [44]. In most of calculations, Mn2 had the ferromagnetic ground state with maximum value of the total spin, S=5. I would like also to mention that in the following article [45] Illas and collaborators, using the Filatov-Shaik ROKS method [39, 40], failed to improve the agreement with experiment. The reason is that, as we noted above, in the ROKS calculation, the correlation energy was not considered.
The definition of the correlation energy was given by Löwdin [46] many years ago. According to it:
Ecorr=Eexact+EHF.E10
The exact quantum-mechanical calculations can be performed only for small electron systems, for larger systems, the “exact” energy will depend upon the method used for its calculation. Thus, the correlation energy is method dependent. It should be also mentioned that the correlation energy has not an analytical expression, which leads to some problems in its applications, see Ref. [24].
As it was noted in Introduction, the total spin S of the system can be introduced only at the two-particle reduced density matrix level. The modern state of the development of the two-particle reduced density matrix formalism was discussed in a large number of articles [47, 48, 49, 50, 51, 52, 53, 54, 55]. Unfortunately, the spin problem still has not been considered by the DFT community.
4. Symmetry properties of the density matrix; degenerate states
In an elegant proof, Hohenberg and Kohn [1] laid down the theoretical foundation of the DFT theory. In their fundamental paper, the degeneracy was not treated, since they considered the ground state, which very rare is degenerated, as it is in the case of O2 molecule.
Very soon, in the DFT community it was accepted that the Levy-Lieb [56, 57] constraint search procedure allows to study the degenerate states in the DFT calculations. First, it was shown by Levy [56] in 1969 and then in 1983 by Lieb [57], who applied more abstract mathematical approach. I would like to mention that Bersuker [58] was the first who criticized the possibility of application of the DFT approach to degenerate states. Bersuker considered it on the special case of the Jahn-Teller effect. Let us mention that according to the following from quantum mechanics the Born-Oppenheimer approximation (the molecules can be calculated only at this approximation) the vibronic interaction mixed the electronic and nuclear motions, and the electron and nuclear densities may not be constructed. Thus, the Levy-Lieb [56, 57] constraint search procedure contradicts quantum mechanics.
In Section 2, we already discussed that the author proved, see Ref. [24], the theorem that the electron density of the arbitrary N-electron system, defined in Eq. (1), does not depend upon the total spin S and always preserves the same form as it is for a single-determinantal wave function. From this theorem follows that the wave function of N-electron system does not depend on the degeneracy of the state and on its symmetry as well. It was proved using the permutation group apparatus, described in detail in chapter 2 of my book [28], see also Appendix to this chapter.
In general, it can be two types of degenerate states, the spatial and the spin degeneracy. In the case of the spatial degeneracy, the particles are described by spatial wave functions, although when they are degenerated in the spin space, they are described by spin wave functions. For constructing the degenerate in space wave function, the point group formalism should be used. Let us consider a point group G with g elements. In the book [28], the author constructed the wave functions belonging to the fα-dimensional representation Гα of an arbitrary point group G as:
Ψikα=fαg∑RΓikαR∗RΨ0,E11
where ΓikαR are the matrix elements of the representation Гα and the sum in Eq. (11) is taken over all g elements of the group G. The operations R of the group G are acting on some non-symmetrized product Ψ0 of one-electron orbitals. If in Ψikα the second index k is fixed, then fα function form a basis for the representation Гα, each different indices k enumerates different bases.
If we have a fα degenerate state, each of its fα functions describe the system with the same probability and a pure state (the state described by wave function) cannot be selected. Therefore, the degenerate state must be considered as a mixed state, in which its basis functions enter the density with the same weight factors. The diagonal element of the density matrix in the case of degenerate state is written as:
Dkα=1fα∑i=1fαΨikα2.E12
Using expression (12), I proved the theorem [24], according to which, the diagonal elements of the full density matrix is invariant for all operations of the group symmetry of the state, that is, it is a group invariant. It was proved that for every operation R of group G and all its irreducible representations Гα
RDkα=Dkα.E13
This means that the diagonal element of the full density matrix (and all reduced density matrices as well) transforms according to the totally symmetric one-dimensional representation A1 of G regardless of the dimension of representation Гα. It was proved for an arbitrary point group, but it is correct for any finite group. For the permutation group, this result was used in my publications [24, 59, 60] in analysis of the foundations of PEP. In these articles, I analyzed the case when PEP is not fulfilled and except of symmetrical and antisymmetrical states, an arbitrary permutation symmetry, including degenerate permutation states, are permitted. I have showed that if PEP is not fulfilled, this leads to contradictions with the concepts of particle independence and their identity. It was rigorously proved that the particles, described by wave functions with the permutation symmetry not allowed by PEP, may not exist in our Nature.
The arguments presented in Refs. [24, 59, 60], see also book [5], can be considered as a theoretical substantiation of PEP. They explained why in our Nature only completely symmetric or antisymmetric states, corresponding to one-dimensional representations of the permutation group, are realized. From this result, the important consequence follows
We may not expect that in future some unknown elementary particles can be discovered that are not fermions or bosons.
On the other hand, according to the so-called fractional statistics, which is valid in the 2D-space, a continuum of intermedium cases between boson and fermion particles can exist, see subsection 5.4 in book [5]. As was showed by Leinaas and Myrheim [61] in their pioneer paper, in 2D-space can exist a continuum of states between boson and fermion symmetry. After Leinaas and Myrheim [61], Wilczek [62] introduced in 2D-space the anyons, which obey any statistics. However, we should take into account that anyons are quasiparticles defined in 2D-space. The real particles can exist only in 3D-space, and according to PEP, formulated for all elementary particles, see Eq. (7), the elementary particles can obey only the boson or fermion symmetry. It is important to stress that the discovery of the fractional statistics does not contradict PEP.
All experimental data, see my recent review [63], confirm the Pauli Exclusion Principle. Different very precise experiments did not show any Pauli-forbidden transitions.
This is confirmed also by very precise calculations of H2 molecule [7], in which, certainly, PEP was taken into account. The quantum mechanical calculations of the H2 dissociation energy and its first ionization potential [64, 65] are in a complete agreement with very precise experimental values, see Table 1.1 in [7]. From this follows not only an additional confirmation of PEP, but also a rather general conclusion that molecules obey the same quantum-mechanical laws that obey traditionally physical objects: atoms and solids; at nanoscale we should not distinguish between chemical and physical systems.
In the end, I would like to note that in some papers the authors claimed that they developed the non-Born-Oppenheimer DFT in the frame of the electron density approach. These publications were analyzed in my first paper on DFT limits [24], where it was shown that in spite of the authors claims, their formalisms must be attributed to the Born-Oppenheimer approximation.
Acknowledgments
I am grateful to Maestro Ronald Columbié-Leyva for new references and for the technical and software support.
Conflict of interest
No potential conflict of interest was reported by the author.
The permutation symmetry is classified according to the irreducible representations of the permutation group πN.1 The latter are labeled by the Young diagrams
λ=λ1λ2…λk,
λ1≥λ2≥…≥λk,∑i=1kλi=N.E14
where λi is represented by a row of λi cells. The presence of several rows of equal length λi is convenient to indicate by a power of λi. For example,
At present, the apparatus of permutations groups cannot be described without using the Young diagrams, I would like to note here some unusual details of the biography of Alfred Young. He was a country clergyman and has not any mathematical education. Young published studies were extending from 1900 to 1935, and in total he published 8 papers. The keystone of his studies was the reduction of the permutation groups to its irreducible representations in an explicit form. It is quite remarkable the gap of 25 years between his second paper in 1902 and the third in 1927. This gap will not be surprising, if we take into account that Young was a clergyman with numerous clerical duties.
It is obvious that one can form from two cells only two Young diagrams:
For the permutation group of three elements, π3, one can form from three cells three Young diagrams:
The group π4 has five Young diagrams:
As we mentioned in the beginning of this Appendix, the representation of the permutation group πN are labeled by the Young diagram λ. The rules how to find from a given Young diagram the matrices of representation of the permutation group were formulated by Young, but they were very complex. The Japanese mathematician Yamanouchi considerably simplified these rules. At present, it is called Young-Yamanouchi representation, which is described in detail in my book [28].
For each irreducible representation Γλ, the normalized basis functions can be easily constructed by the Young operator,
ωrtλ=fλN!∑PΓrtλPP.E15
In Eq. (15), ΓrtλP are the matrix elements of the representation Γλ, fλ is the dimension of Γλ and the sum over operations P are taken for all N! permutations of the group πN. The normalized functions are obtained by acting the operator (15) on some non-symmetrized product of one-electron orbitals,
Φ0=φ11φ22…φNN.E16
The normalized functions
Φrtλ=ωrtλΦ0=fλN!∑PΓrtλPPΦ0,E17
are transformed in accordance with the representation Γλ. If in Φrtλ, Eq. (17), the second index t is fixed, then fλ function form a basis for the representation Γλ, each different index k enumerates different bases. Let us prove this statement applying an arbitrary permutation Q of the group πN to the function (17):
QΦrtλ=fλN!∑PΓrtλPQPΦ0=fλN!∑PΓrtλPQ−1RRΦ0.E18
Using the invariance properties of a sum over all group elements and the property of orthogonal matrices, we obtain the matrix element of the product of permutations as a product of matrix elements.
ΓrtλPQ−1R=∑uΓruλQ−1ΓutλR=∑uΓurλQΓutλR.E19
In Eq. (19) we denoted the permutation QP by R. Substituting (19) in (18), we obtain finally
QΦrtλ=fλN!∑uΓurλQ∑RΓutλRRΦ0=∑uΓurλQΦutλ.E20
Thus, if the second index t is fixed, then fλ functions form a basis for the representation Γλ, and each different index k enumerates different bases. It is also important to mention that in the function Φrtλ, index r characterizes the symmetry under permutation of the arguments, while index t characterizes the symmetry under permutation of the one-particle functions φa.
\n',keywords:"DFT, problem of spin in DFT, methods taking into account spin-multiplet structure, problem of degenerate states in DFT, vibronic interaction",chapterPDFUrl:"https://cdn.intechopen.com/pdfs/81267.pdf",chapterXML:"https://mts.intechopen.com/source/xml/81267.xml",downloadPdfUrl:"/chapter/pdf-download/81267",previewPdfUrl:"/chapter/pdf-preview/81267",totalDownloads:15,totalViews:0,totalCrossrefCites:0,dateSubmitted:"November 17th 2021",dateReviewed:"January 14th 2022",datePrePublished:"April 21st 2022",datePublished:"May 18th 2022",dateFinished:"April 14th 2022",readingETA:"0",abstract:"At present, the density functional theory (DFT) approach became the most widely used method for study molecules and solids. In the atmosphere of such great popularity, it is particularly important to know the limits of the applicability of DFT methods. In this chapter, I will discuss the modern state of DFT studies basing on the last publications and will consider in detail two cases when the conventional DFT approaches, in which used only electron density and its modifications by gradients, cannot be applied. First, the case related to the total spin S of the state. As I rigorously proved for an arbitrary N-electron state by group theoretical methods, the electron density does not depend on the total spin S of the state. From this follows that the Kohn-Sham equations have the same form for states with different S. The critical survey of elaborated DFT procedures, in which the spin is taken into account, shows that they modified only exchange functionals, and the correlation functionals do not correspond to the spin of the state. The point is that the conception of spin in principle cannot be defined in the framework of the electron density formalism, and this is the main reason of the problems arising in the study by DFT approaches the magnetic properties of the transition metals. The possible way of resolving spin problems can be found in the two-particle reduced density matrix formulation of DFT. In the end, it will be considered the case of the degenerated states, in which, as follows from the adiabatic approximation, the electron density may not be defined, since electronic and nuclear motions cannot be separated, since, the vibronic interaction mixed them.",reviewType:"peer-reviewed",bibtexUrl:"/chapter/bibtex/81267",risUrl:"/chapter/ris/81267",signatures:"Ilya G. Kaplan",book:{id:"11001",type:"book",title:"Density Functional Theory",subtitle:"Recent Advances, New Perspectives and Applications",fullTitle:"Density Functional Theory - Recent Advances, New Perspectives and Applications",slug:"density-functional-theory-recent-advances-new-perspectives-and-applications",publishedDate:"May 18th 2022",bookSignature:"Daniel Glossman-Mitnik",coverURL:"https://cdn.intechopen.com/books/images_new/11001.jpg",licenceType:"CC BY 3.0",editedByType:"Edited by",isbn:"978-1-83969-846-0",printIsbn:"978-1-83969-845-3",pdfIsbn:"978-1-83969-847-7",isAvailableForWebshopOrdering:!0,editors:[{id:"198499",title:"Dr.",name:"Daniel",middleName:null,surname:"Glossman-Mitnik",slug:"daniel-glossman-mitnik",fullName:"Daniel Glossman-Mitnik"}],productType:{id:"1",title:"Edited Volume",chapterContentType:"chapter",authoredCaption:"Edited by"}},authors:[{id:"452521",title:"Prof.",name:"Ilya G.",middleName:null,surname:"Kaplan",fullName:"Ilya G. Kaplan",slug:"ilya-g.-kaplan",email:"vassilik@gmail.com",position:null,profilePictureURL:"//cdnintech.com/web/frontend/www/assets/author.svg",institution:null}],sections:[{id:"sec_1",title:"1. Introduction",level:"1"},{id:"sec_2",title:"2. Electron density ρ and the total spin S",level:"1"},{id:"sec_3",title:"3. Methods allowing take into account the spin multiplet structure within the DFT approach",level:"1"},{id:"sec_4",title:"4. Symmetry properties of the density matrix; degenerate states",level:"1"},{id:"sec_5",title:"Acknowledgments",level:"1"},{id:"sec_8",title:"Conflict of interest",level:"1"},{id:"sec_6",title:"",level:"1"}],chapterReferences:[{id:"B1",body:'Hohenberg P, Kohn W. Inhomogeneous electron gas. Physics Review. 1964;136:B864. DOI: 10.1103/PhysRev.136.B864'},{id:"B2",body:'Kohn W, Sham LJ. Self-consistent equations including exchange and correlation effects. Physics Review. 1965;140:A1133. DOI: 10.1103/PhysRev.140.A1133'},{id:"B3",body:'Zangwill A. 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DOI: 10.1103/PhysRevLett.48.1144'},{id:"B63",body:'Kaplan IG. The Pauli exclusion principle and the problems of its experimental verification. Symmetry. 2020;12:1-15. DOI: 10.3390/sym12020320'},{id:"B64",body:'Kolos W, Rychlewski J. Improved theoretical dissociation energy and ionization potential for the ground state of the hydrogen molecule. The Journal of Chemical Physics. 1993;98:3960-3967. DOI: 10.1063/1.464023'},{id:"B65",body:'Wolniewicz L. Nonadiabatic energies of the ground state of the hydrogen molecule. The Journal of Chemical Physics. 1995;103:1792-1799. DOI: 10.1063/1.469753'},{id:"B66",body:'Rutherford DE. Substitutional Analysis. London, UK: Hafner Publishing Co.; 1968'}],footnotes:[{id:"fn1",explanation:"For a more detailed treatise see books by Rutherford [66], Chapter 2 in book [28] or Appendix B in book [5]."}],contributors:[{corresp:"yes",contributorFullName:"Ilya G. Kaplan",address:"kaplan@unam.mx",affiliation:'
Materials Research Institute, Universidad Nacional Autónoma de México, Ciudad de México, Mexico
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Copyright is the term used to describe the rights related to the publication and distribution of original Works. Most importantly from a publisher's perspective, copyright governs how Authors, publishers and the general public can use, publish, and distribute publications.
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IntechOpen only publishes manuscripts for which it has publishing rights. This is governed by a publication agreement between the Author and IntechOpen. This agreement is accepted by the Author when the manuscript is submitted and deals with both the rights of the publisher and Author, as well as any obligations concerning a particular manuscript. However, in accepting this agreement, Authors continue to retain significant rights to use and share their publications.
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Depending on the type of publication (Chapter or Long Form Monograph/Compacts; see definitions below), IntechOpen applies a Creative Commons license to the publication, allowing readers to use and share it freely.
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The influence of metal ions, chemical agents, and organic compounds on these enzyme activities are addressed in this chapter, based on data available in the scientific literature.",book:{id:"5540",slug:"enzyme-inhibitors-and-activators",title:"Enzyme Inhibitors and Activators",fullTitle:"Enzyme Inhibitors and Activators"},signatures:"Josiani de Cassia Pereira, Ellen Cristine Giese, Marcia Maria de Souza\nMoretti, Ana Carolina dos Santos Gomes, Olavo Micali Perrone,\nMaurício Boscolo, Roberto da Silva, Eleni Gomes and Daniela\nAlonso Bocchini Martins",authors:[{id:"58745",title:"Prof.",name:"Eleni",middleName:null,surname:"Gomes",slug:"eleni-gomes",fullName:"Eleni Gomes"},{id:"126536",title:"Dr.",name:"Marcia Maria de Souza",middleName:null,surname:"Moretti",slug:"marcia-maria-de-souza-moretti",fullName:"Marcia Maria de Souza Moretti"},{id:"139595",title:"Dr.",name:"Ellen",middleName:"Cristine",surname:"Giese",slug:"ellen-giese",fullName:"Ellen Giese"},{id:"192443",title:"Ph.D. Student",name:"Josiani",middleName:null,surname:"De Cassia Pereira",slug:"josiani-de-cassia-pereira",fullName:"Josiani De Cassia Pereira"},{id:"193381",title:"MSc.",name:"Ana Carolina",middleName:null,surname:"Dos Santos Gomes",slug:"ana-carolina-dos-santos-gomes",fullName:"Ana Carolina Dos Santos Gomes"},{id:"193382",title:"Dr.",name:"Daniela",middleName:null,surname:"Alonso Bocchini Martins",slug:"daniela-alonso-bocchini-martins",fullName:"Daniela Alonso Bocchini Martins"},{id:"195332",title:"Dr.",name:"Olavo",middleName:null,surname:"Micali Perrone",slug:"olavo-micali-perrone",fullName:"Olavo Micali Perrone"}]},{id:"54038",doi:"10.5772/67376",title:"Natural Products as a Potential Enzyme Inhibitors from Medicinal Plants",slug:"natural-products-as-a-potential-enzyme-inhibitors-from-medicinal-plants",totalDownloads:2497,totalCrossrefCites:13,totalDimensionsCites:44,abstract:"Enzyme inhibitory agents are attractive because of their application in treating different ailments. The absence of enzymes produce a number of diseases. Medicinal plants are a rich source of producing secondary metabolites which showed broad-spectrum enzyme inhibitory potential. The position of enzyme inhibitors as new drugs is vast since these compounds have been used for the treatment of various physiological disorders. Bioactive secondary metabolites can deliver excellent pharmacophore patterns for drugs related to numerous illnesses. This book chapter is planned to document the enzyme inhibitory potential of natural compounds, medicinal plant extract, and its isolated compounds.",book:{id:"5540",slug:"enzyme-inhibitors-and-activators",title:"Enzyme Inhibitors and Activators",fullTitle:"Enzyme Inhibitors and Activators"},signatures:"Abdur Rauf and Noor Jehan",authors:[{id:"192295",title:"Dr.",name:"Abdur",middleName:null,surname:"Rauf",slug:"abdur-rauf",fullName:"Abdur Rauf"}]},{id:"52877",doi:"10.5772/65936",title:"Inhibitors and Activators of SOD, GSH‐Px, and CAT",slug:"inhibitors-and-activators-of-sod-gsh-px-and-cat",totalDownloads:3682,totalCrossrefCites:18,totalDimensionsCites:42,abstract:"Reactive oxygen species (ROS) is harmful to our health, and SOD, CAT, and GPX are the major antioxidant enzymes that defend us from effects of ROS. In medicine, food, and dairy industries, antioxidant enzymes often surround complex environments. For better utilization of these enzymes, the inhibitors (including competitive inhibitors and noncompetitive inhibitors) and activators of SOD, CAT, and GPX are descripted in detail in this chapter. Also, the structure and catalytic mechanism of these antioxidants are summarized.",book:{id:"5540",slug:"enzyme-inhibitors-and-activators",title:"Enzyme Inhibitors and Activators",fullTitle:"Enzyme Inhibitors and Activators"},signatures:"Xianyong Ma, Dun Deng and Weidong Chen",authors:[{id:"193346",title:"Prof.",name:"Xianyong",middleName:null,surname:"Ma",slug:"xianyong-ma",fullName:"Xianyong Ma"},{id:"193352",title:"Dr.",name:"Dun",middleName:null,surname:"Deng",slug:"dun-deng",fullName:"Dun Deng"}]},{id:"39560",doi:"10.5772/50782",title:"Assay Guided Comparison for Enzymatic and Non-Enzymatic Antioxidant Activities with Special Reference to Medicinal Plants",slug:"assay-guided-comparison-for-enzymatic-and-non-enzymatic-antioxidant-activities-with-special-referenc",totalDownloads:8773,totalCrossrefCites:7,totalDimensionsCites:30,abstract:null,book:{id:"2516",slug:"antioxidant-enzyme",title:"Antioxidant Enzyme",fullTitle:"Antioxidant Enzyme"},signatures:"Sujogya Kumar Panda",authors:[{id:"154335",title:"Dr.",name:"Sujogya",middleName:null,surname:"Panda",slug:"sujogya-panda",fullName:"Sujogya Panda"}]}],mostDownloadedChaptersLast30Days:[{id:"54390",title:"Enzyme Inhibitors and Activators",slug:"enzyme-inhibitors-and-activators",totalDownloads:6101,totalCrossrefCites:13,totalDimensionsCites:17,abstract:"Enzymes are very effective biological catalysts that accelerate almost all metabolic reactions in living organisms. Enzyme inhibitors and activators that modulate the velocity of enzymatic reactions play an important role in the regulation of metabolism. Enzyme inhibitors are also useful tool for study of enzymatic reaction as well as for design of new medicine drugs. In this chapter, we focused on the properties of enzyme inhibitors and activators. Here we present canonical inhibitor classification based on their kinetic behavior and mechanism of action. We also considered enzyme inhibitors that were used for design of various types of pharmacological drugs and natural inhibitors as a plausible source for design of future drugs. Mechanisms of action of enzyme activators and some features of allosteric modulators are considered.",book:{id:"5540",slug:"enzyme-inhibitors-and-activators",title:"Enzyme Inhibitors and Activators",fullTitle:"Enzyme Inhibitors and Activators"},signatures:"Olga D. Lopina",authors:[{id:"193286",title:"Prof.",name:"Olga",middleName:null,surname:"Lopina",slug:"olga-lopina",fullName:"Olga Lopina"}]},{id:"54515",title:"Kinetic Modelling of Enzyme Catalyzed Biotransformation Involving Activations and Inhibitions",slug:"kinetic-modelling-of-enzyme-catalyzed-biotransformation-involving-activations-and-inhibitions",totalDownloads:4313,totalCrossrefCites:1,totalDimensionsCites:6,abstract:"To achieve transition from lab scale enzyme studies to industrial applications, understanding of enzyme kinetics plays a critical role. The widely applied Michaelis Menten equation of the single substrate kinetics, sequential and double replacement mechanism of bisubstrate reaction and the relevant kinetics, inhibition and activation of enzyme are all integral parts of this discussion. In this chapter, we have discussed different types of inhibition and kinetic modelling. Systematic approach to generate data and its interpretation as well as designing of inhibitors is also explained.",book:{id:"5540",slug:"enzyme-inhibitors-and-activators",title:"Enzyme Inhibitors and Activators",fullTitle:"Enzyme Inhibitors and Activators"},signatures:"Ganapati D. Yadav and Deepali B. Magadum",authors:[{id:"49324",title:"Prof.",name:"Ganapati",middleName:"D",surname:"Yadav",slug:"ganapati-yadav",fullName:"Ganapati Yadav"},{id:"193953",title:"Ms.",name:"Deepali",middleName:null,surname:"Magadum",slug:"deepali-magadum",fullName:"Deepali Magadum"}]},{id:"52877",title:"Inhibitors and Activators of SOD, GSH‐Px, and CAT",slug:"inhibitors-and-activators-of-sod-gsh-px-and-cat",totalDownloads:3683,totalCrossrefCites:18,totalDimensionsCites:42,abstract:"Reactive oxygen species (ROS) is harmful to our health, and SOD, CAT, and GPX are the major antioxidant enzymes that defend us from effects of ROS. In medicine, food, and dairy industries, antioxidant enzymes often surround complex environments. For better utilization of these enzymes, the inhibitors (including competitive inhibitors and noncompetitive inhibitors) and activators of SOD, CAT, and GPX are descripted in detail in this chapter. Also, the structure and catalytic mechanism of these antioxidants are summarized.",book:{id:"5540",slug:"enzyme-inhibitors-and-activators",title:"Enzyme Inhibitors and Activators",fullTitle:"Enzyme Inhibitors and Activators"},signatures:"Xianyong Ma, Dun Deng and Weidong Chen",authors:[{id:"193346",title:"Prof.",name:"Xianyong",middleName:null,surname:"Ma",slug:"xianyong-ma",fullName:"Xianyong Ma"},{id:"193352",title:"Dr.",name:"Dun",middleName:null,surname:"Deng",slug:"dun-deng",fullName:"Dun Deng"}]},{id:"55893",title:"Lysosomal Degradation of Junctional Proteins",slug:"lysosomal-degradation-of-junctional-proteins",totalDownloads:2129,totalCrossrefCites:4,totalDimensionsCites:5,abstract:"Epithelial cells develop tight junctions (TJs) and cell polarity. Both properties are sensitive to environmental signals such as the epidermal growth factor (EGF) and the cardiotonic steroid ouabain. EGF is regarded as the main protector against injuries in epithelia, and ouabain is a hormone that regulates blood pressure, natriuresis, cell survival, and cell adhesion. After treatment with epidermal growth factor or ouabain, epithelial dog kidney MDCK cells undergo a drastic remodeling that includes changes in the transcription, translation, localization, and degradation of cell junction proteins. Degradation of these proteins involves selective and nonselective autophagy as well as endocytic lysosomal and proteasomal routes. The remodeling mechanism of tight junction’s proteins includes the activation of Src and ERK1/ERK2 kinases, the phosphorylation and translocation into the nucleus of the transcription factor STAT3, the activation of PKC to induce the endocytosis of claudin-2, and the delivery of this protein to the lysosomes. Whole communicating junctions and desmosomes are internalized by one cell and sent to degradation by nonselective autophagy. Nonselective and selective autophagies in epithelial cells are very context dependent; nevertheless, it is clear that, together with endocytic lysosomal and proteasomal degradation, they play a key role in the remodeling and functioning of cell junctions.",book:{id:"5771",slug:"lysosomes-associated-diseases-and-methods-to-study-their-function",title:"Lysosomes",fullTitle:"Lysosomes - Associated Diseases and Methods to Study Their Function"},signatures:"Catalina Flores-Maldonado, Odette Verdejo-Torres, Jessica Campos-\nBlázquez, Agustín Ruiz Cabrera, Vicky García-Hernández, Ruth\nRincón-Heredia and Rubén G. Contreras",authors:[{id:"197919",title:"Dr.",name:"Rubén G.",middleName:null,surname:"Contreras",slug:"ruben-g.-contreras",fullName:"Rubén G. Contreras"},{id:"197921",title:"Dr.",name:"Catalina",middleName:null,surname:"Flores-Maldonado",slug:"catalina-flores-maldonado",fullName:"Catalina Flores-Maldonado"},{id:"197923",title:"M.Sc.",name:"Jessica",middleName:"Paulina",surname:"Campos-Blázquez",slug:"jessica-campos-blazquez",fullName:"Jessica Campos-Blázquez"},{id:"205467",title:"Dr.",name:"Ruth",middleName:null,surname:"Rincón-Heredia",slug:"ruth-rincon-heredia",fullName:"Ruth Rincón-Heredia"},{id:"205468",title:"Dr.",name:"Vicky",middleName:null,surname:"García Hernández",slug:"vicky-garcia-hernandez",fullName:"Vicky García Hernández"},{id:"205470",title:"Mrs.",name:"Odette",middleName:null,surname:"Verdejo-Torres",slug:"odette-verdejo-torres",fullName:"Odette Verdejo-Torres"},{id:"212801",title:"Dr.",name:"Agustin",middleName:null,surname:"Ruiz-Cabrera",slug:"agustin-ruiz-cabrera",fullName:"Agustin Ruiz-Cabrera"}]},{id:"74857",title:"Neurodegeneration: Diagnosis, Prevention, and Therapy",slug:"neurodegeneration-diagnosis-prevention-and-therapy",totalDownloads:635,totalCrossrefCites:0,totalDimensionsCites:2,abstract:"Neurodegenerative disorders (NDDs) are a broad range of pathological conditions which target the neurons, creating problems in movements and mental functions. The NDDs have drawn a lot of attention among the diseases because of its complexity in causes and symptoms, lack of proper effective treatment(s), no report of irreversibility, and poor impact on social and financial aspects. Individual’s vulnerability towards the stress-related biochemical alterations including increase in oxidase enzymes’ activities and generation of free radicals, abnormal protein dynamics, mitochondrial dysfunctions, and neuroinflammation often lead to degeneration of neuronal cells. Some advanced techniques are now able to detect the development and progression of different NDDs’ complications. The current focus of research on NDDs is to establish convenient therapeutic strategies by targeting different aspects including upliftment of cellular defense mechanisms, especially oxidoreductases as a protective tool. This chapter focused on those updated information on the development, diagnosis, prevention, and therapeutic strategies of NDDs.",book:{id:"9731",slug:"oxidoreductase",title:"Oxidoreductase",fullTitle:"Oxidoreductase"},signatures:"Mrinal K. Poddar, Apala Chakraborty and Soumyabrata Banerjee",authors:[{id:"318618",title:"Emeritus Prof.",name:"Mrinal K.",middleName:"Kanti",surname:"Poddar",slug:"mrinal-k.-poddar",fullName:"Mrinal K. Poddar"},{id:"318620",title:"Dr.",name:"Soumyabrata",middleName:null,surname:"Banerjee",slug:"soumyabrata-banerjee",fullName:"Soumyabrata Banerjee"},{id:"338670",title:"Ms.",name:"Apala",middleName:null,surname:"Chakraborty",slug:"apala-chakraborty",fullName:"Apala Chakraborty"}]}],onlineFirstChaptersFilter:{topicId:"50",limit:6,offset:0},onlineFirstChaptersCollection:[],onlineFirstChaptersTotal:0},preDownload:{success:null,errors:{}},subscriptionForm:{success:null,errors:{}},aboutIntechopen:{},privacyPolicy:{},peerReviewing:{},howOpenAccessPublishingWithIntechopenWorks:{},sponsorshipBooks:{sponsorshipBooks:[],offset:0,limit:8,total:null},allSeries:{pteSeriesList:[{id:"14",title:"Artificial Intelligence",numberOfPublishedBooks:9,numberOfPublishedChapters:87,numberOfOpenTopics:6,numberOfUpcomingTopics:0,issn:"2633-1403",doi:"10.5772/intechopen.79920",isOpenForSubmission:!0},{id:"7",title:"Biomedical Engineering",numberOfPublishedBooks:12,numberOfPublishedChapters:99,numberOfOpenTopics:3,numberOfUpcomingTopics:0,issn:"2631-5343",doi:"10.5772/intechopen.71985",isOpenForSubmission:!0}],lsSeriesList:[{id:"11",title:"Biochemistry",numberOfPublishedBooks:27,numberOfPublishedChapters:288,numberOfOpenTopics:4,numberOfUpcomingTopics:0,issn:"2632-0983",doi:"10.5772/intechopen.72877",isOpenForSubmission:!0},{id:"25",title:"Environmental Sciences",numberOfPublishedBooks:1,numberOfPublishedChapters:9,numberOfOpenTopics:4,numberOfUpcomingTopics:0,issn:"2754-6713",doi:"10.5772/intechopen.100362",isOpenForSubmission:!0},{id:"10",title:"Physiology",numberOfPublishedBooks:11,numberOfPublishedChapters:139,numberOfOpenTopics:4,numberOfUpcomingTopics:0,issn:"2631-8261",doi:"10.5772/intechopen.72796",isOpenForSubmission:!0}],hsSeriesList:[{id:"3",title:"Dentistry",numberOfPublishedBooks:8,numberOfPublishedChapters:129,numberOfOpenTopics:0,numberOfUpcomingTopics:2,issn:"2631-6218",doi:"10.5772/intechopen.71199",isOpenForSubmission:!1},{id:"6",title:"Infectious Diseases",numberOfPublishedBooks:13,numberOfPublishedChapters:107,numberOfOpenTopics:3,numberOfUpcomingTopics:1,issn:"2631-6188",doi:"10.5772/intechopen.71852",isOpenForSubmission:!0},{id:"13",title:"Veterinary Medicine and Science",numberOfPublishedBooks:11,numberOfPublishedChapters:104,numberOfOpenTopics:3,numberOfUpcomingTopics:0,issn:"2632-0517",doi:"10.5772/intechopen.73681",isOpenForSubmission:!0}],sshSeriesList:[{id:"22",title:"Business, Management and Economics",numberOfPublishedBooks:1,numberOfPublishedChapters:12,numberOfOpenTopics:2,numberOfUpcomingTopics:1,issn:"2753-894X",doi:"10.5772/intechopen.100359",isOpenForSubmission:!0},{id:"23",title:"Education and Human Development",numberOfPublishedBooks:0,numberOfPublishedChapters:0,numberOfOpenTopics:2,numberOfUpcomingTopics:0,issn:null,doi:"10.5772/intechopen.100360",isOpenForSubmission:!1},{id:"24",title:"Sustainable Development",numberOfPublishedBooks:0,numberOfPublishedChapters:11,numberOfOpenTopics:4,numberOfUpcomingTopics:1,issn:null,doi:"10.5772/intechopen.100361",isOpenForSubmission:!0}],testimonialsList:[{id:"6",text:"It is great to work with the IntechOpen to produce a worthwhile collection of research that also becomes a great educational resource and guide for future research endeavors.",author:{id:"259298",name:"Edward",surname:"Narayan",institutionString:null,profilePictureURL:"https://mts.intechopen.com/storage/users/259298/images/system/259298.jpeg",slug:"edward-narayan",institution:{id:"3",name:"University of Queensland",country:{id:null,name:"Australia"}}}},{id:"13",text:"The collaboration with and support of the technical staff of IntechOpen is fantastic. The whole process of submitting an article and editing of the submitted article goes extremely smooth and fast, the number of reads and downloads of chapters is high, and the contributions are also frequently cited.",author:{id:"55578",name:"Antonio",surname:"Jurado-Navas",institutionString:null,profilePictureURL:"https://s3.us-east-1.amazonaws.com/intech-files/0030O00002bRisIQAS/Profile_Picture_1626166543950",slug:"antonio-jurado-navas",institution:{id:"720",name:"University of Malaga",country:{id:null,name:"Spain"}}}}]},series:{item:{id:"24",title:"Sustainable Development",doi:"10.5772/intechopen.100361",issn:null,scope:"
\r\n\tTransforming our World: the 2030 Agenda for Sustainable Development endorsed by United Nations and 193 Member States, came into effect on Jan 1, 2016, to guide decision making and actions to the year 2030 and beyond. Central to this Agenda are 17 Goals, 169 associated targets and over 230 indicators that are reviewed annually. The vision envisaged in the implementation of the SDGs is centered on the five Ps: People, Planet, Prosperity, Peace and Partnership. This call for renewed focused efforts ensure we have a safe and healthy planet for current and future generations.
\r\n
\r\n\t
\r\n
\r\n\tThis Series focuses on covering research and applied research involving the five Ps through the following topics:
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\r\n\t
\r\n
\r\n\t1. Sustainable Economy and Fair Society that relates to SDG 1 on No Poverty, SDG 2 on Zero Hunger, SDG 8 on Decent Work and Economic Growth, SDG 10 on Reduced Inequalities, SDG 12 on Responsible Consumption and Production, and SDG 17 Partnership for the Goals
\r\n
\r\n\t
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\r\n\t2. Health and Wellbeing focusing on SDG 3 on Good Health and Wellbeing and SDG 6 on Clean Water and Sanitation
\r\n
\r\n\t
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\r\n\t3. Inclusivity and Social Equality involving SDG 4 on Quality Education, SDG 5 on Gender Equality, and SDG 16 on Peace, Justice and Strong Institutions
\r\n
\r\n\t
\r\n
\r\n\t4. Climate Change and Environmental Sustainability comprising SDG 13 on Climate Action, SDG 14 on Life Below Water, and SDG 15 on Life on Land
\r\n
\r\n\t
\r\n
\r\n\t5. Urban Planning and Environmental Management embracing SDG 7 on Affordable Clean Energy, SDG 9 on Industry, Innovation and Infrastructure, and SDG 11 on Sustainable Cities and Communities.
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\r\n\t
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\r\n\tThe series also seeks to support the use of cross cutting SDGs, as many of the goals listed above, targets and indicators are all interconnected to impact our lives and the decisions we make on a daily basis, making them impossible to tie to a single topic.
",coverUrl:"https://cdn.intechopen.com/series/covers/24.jpg",latestPublicationDate:"May 23rd, 2022",hasOnlineFirst:!0,numberOfPublishedBooks:0,editor:{id:"262440",title:"Prof.",name:"Usha",middleName:null,surname:"Iyer-Raniga",slug:"usha-iyer-raniga",fullName:"Usha Iyer-Raniga",profilePictureURL:"https://s3.us-east-1.amazonaws.com/intech-files/0030O00002bRYSXQA4/Profile_Picture_2022-02-28T13:55:36.jpeg",biography:"Usha Iyer-Raniga is a professor in the School of Property and Construction Management at RMIT University. Usha co-leads the One Planet Network’s Sustainable Buildings and Construction Programme (SBC), a United Nations 10 Year Framework of Programmes on Sustainable Consumption and Production (UN 10FYP SCP) aligned with Sustainable Development Goal 12. The work also directly impacts SDG 11 on Sustainable Cities and Communities. She completed her undergraduate degree as an architect before obtaining her Masters degree from Canada and her Doctorate in Australia. Usha has been a keynote speaker as well as an invited speaker at national and international conferences, seminars and workshops. Her teaching experience includes teaching in Asian countries. She has advised Austrade, APEC, national, state and local governments. She serves as a reviewer and a member of the scientific committee for national and international refereed journals and refereed conferences. She is on the editorial board for refereed journals and has worked on Special Issues. Usha has served and continues to serve on the Boards of several not-for-profit organisations and she has also served as panel judge for a number of awards including the Premiers Sustainability Award in Victoria and the International Green Gown Awards. Usha has published over 100 publications, including research and consulting reports. Her publications cover a wide range of scientific and technical research publications that include edited books, book chapters, refereed journals, refereed conference papers and reports for local, state and federal government clients. She has also produced podcasts for various organisations and participated in media interviews. She has received state, national and international funding worth over USD $25 million. Usha has been awarded the Quarterly Franklin Membership by London Journals Press (UK). Her biography has been included in the Marquis Who's Who in the World® 2018, 2016 (33rd Edition), along with approximately 55,000 of the most accomplished men and women from around the world, including luminaries as U.N. Secretary-General Ban Ki-moon. In 2017, Usha was awarded the Marquis Who’s Who Lifetime Achiever Award.",institutionString:null,institution:{name:"RMIT University",institutionURL:null,country:{name:"Australia"}}},editorTwo:null,editorThree:null},subseries:{paginationCount:5,paginationItems:[{id:"91",title:"Sustainable Economy and Fair Society",coverUrl:"https://cdn.intechopen.com/series_topics/covers/91.jpg",isOpenForSubmission:!0,editor:{id:"181603",title:"Dr.",name:"Antonella",middleName:null,surname:"Petrillo",slug:"antonella-petrillo",fullName:"Antonella Petrillo",profilePictureURL:"https://mts.intechopen.com/storage/users/181603/images/system/181603.jpg",biography:"Antonella Petrillo is a Professor at the Department of Engineering of the University of Naples “Parthenope”, Italy. She received her Ph.D. in Mechanical Engineering from the University of Cassino. Her research interests include multi-criteria decision analysis, industrial plant, logistics, manufacturing and safety. She serves as an Associate Editor for the International Journal of the Analytic Hierarchy Process. She is a member of AHP Academy and a member of several editorial boards. She has over 160 Scientific Publications in International Journals and Conferences and she is the author of 5 books on Innovation and Decision Making in Industrial Applications and Engineering.",institutionString:null,institution:{name:"Parthenope University of Naples",institutionURL:null,country:{name:"Italy"}}},editorTwo:null,editorThree:null},{id:"92",title:"Health and Wellbeing",coverUrl:"https://cdn.intechopen.com/series_topics/covers/92.jpg",isOpenForSubmission:!0,editor:{id:"348225",title:"Prof.",name:"Ann",middleName:null,surname:"Hemingway",slug:"ann-hemingway",fullName:"Ann Hemingway",profilePictureURL:"https://s3.us-east-1.amazonaws.com/intech-files/0033Y000035LZFoQAO/Profile_Picture_2022-04-11T14:55:40.jpg",biography:"Professor Hemingway is a public health researcher, Bournemouth University, undertaking international and UK research focused on reducing inequalities in health outcomes for marginalised and excluded populations and more recently focused on equine assisted interventions.",institutionString:null,institution:{name:"Bournemouth University",institutionURL:null,country:{name:"United Kingdom"}}},editorTwo:null,editorThree:null},{id:"93",title:"Inclusivity and Social Equity",coverUrl:"https://cdn.intechopen.com/series_topics/covers/93.jpg",isOpenForSubmission:!0,editor:{id:"210060",title:"Prof. Dr.",name:"Ebba",middleName:null,surname:"Ossiannilsson",slug:"ebba-ossiannilsson",fullName:"Ebba Ossiannilsson",profilePictureURL:"https://s3.us-east-1.amazonaws.com/intech-files/0030O00002g6LkBQAU/Profile_Picture_2022-02-28T13:31:48.png",biography:'Professor Dr. Ebba Ossiannilsson is an independent researcher, expert, consultant, quality auditor and influencer in the fields of open, flexible online and distance learning (OFDL) and the "new normal". Her focus is on quality, innovation, leadership, and personalised learning. She works primarily at the strategic and policy levels, both nationally and internationally, and with key international organisations. She is committed to promoting and improving OFDL in the context of SDG4 and the future of education. Ossiannilsson has more than 20 years of experience in her current field, but more than 40 years in the education sector. She works as a reviewer and expert for the European Commission and collaborates with the Joint Research Centre for Quality in Open Education. Ossiannilsson also collaborates with ITCILO and ICoBC (International Council on Badges and Credentials). She is a member of the ICDE Board of Directors and has previously served on the boards of EDEN and EUCEN. Ossiannilsson is a quality expert and reviewer for ICDE, EDEN and the EADTU. She chairs the ICDE OER Advocacy Committee and is a member of the ICDE Quality Network. She is regularly invited as a keynote speaker at conferences. She is a guest editor for several special issues and a member of the editorial board of several scientific journals. She has published more than 200 articles and is currently working on book projects in the field of OFDL. Ossiannilsson is a visiting professor at several international universities and was recently appointed Professor and Research Fellow at Victoria University of Wellington, NZ. Ossiannilsson has been awarded the following fellowships: EDEN Fellows, EDEN Council of Fellows, and Open Education Europe. She is a ICDE OER Ambassador, Open Education Europe Ambassador, GIZ Ambassador for Quality in Digital Learning, and part of the Globe-Community of Digital Learning and Champion of SPARC Europe. On a national level, she is a quality developer at the Swedish Institute for Standards (SIS) and for ISO. She is a member of the Digital Skills and Jobs Coalition Sweden and Vice President of the Swedish Association for Distance Education. She is currently working on a government initiative on quality in distance education at the National Council for Higher Education. She holds a Ph.D. from the University of Oulu, Finland.',institutionString:"Swedish Association for Distance Education, Sweden",institution:null},editorTwo:null,editorThree:null},{id:"94",title:"Climate Change and Environmental Sustainability",coverUrl:"https://cdn.intechopen.com/series_topics/covers/94.jpg",isOpenForSubmission:!1,editor:null,editorTwo:null,editorThree:null},{id:"95",title:"Urban Planning and Environmental Management",coverUrl:"https://cdn.intechopen.com/series_topics/covers/95.jpg",isOpenForSubmission:!0,editor:{id:"181079",title:"Dr.",name:"Christoph",middleName:null,surname:"Lüthi",slug:"christoph-luthi",fullName:"Christoph Lüthi",profilePictureURL:"https://s3.us-east-1.amazonaws.com/intech-files/0030O00002bRHSqQAO/Profile_Picture_2022-04-12T15:51:33.png",biography:"Dr. Christoph Lüthi is an urban infrastructure planner with over 25 years of experience in planning and design of urban infrastructure in middle and low-income countries. He holds a Master’s Degree in Urban Development Planning from the University College of London (UCL), and a Ph.D. in Urban Planning & Engineering from TU Berlin. He has conducted applied research on urban planning and infrastructure issues in over 20 countries in Africa and Asia. In 2005 he joined Eawag-Sandec as Leader of the Strategic Environmental Sanitation Planning Group. Since 2015 he heads the research department Sanitation, Water and Solid Waste for Development (Sandec) at the Swiss Federal Institute of Aquatic Research and Technology (Eawag).",institutionString:"Swiss Federal Institute of Aquatic Science and Technology, Switzerland",institution:null},editorTwo:{id:"290571",title:"Dr.",name:"Rui Alexandre",middleName:null,surname:"Castanho",slug:"rui-alexandre-castanho",fullName:"Rui Alexandre Castanho",profilePictureURL:"https://mts.intechopen.com/storage/users/290571/images/system/290571.jpg",biography:"Rui Alexandre Castanho has a master\\'s degree in Planning, Audit, and Control in Urban Green Spaces and an international Ph.D. in Sustainable Planning in Borderlands. Currently, he is a professor at WSB University, Poland, and a visiting professor at the University of Johannesburg, South Africa. Dr. Castanho is a post-doc researcher on the GREAT Project, University of Azores, Ponta Delgada, Portugal. He collaborates with the Environmental Resources Analysis Research Group (ARAM), University of Extremadura (UEx), Spain; VALORIZA - Research Center for the Enhancement of Endogenous Resources, Polytechnic Institute of Portalegre (IPP), Portugal; Centre for Tourism Research, Development and Innovation (CITUR), Madeira, Portugal; and AQUAGEO Research Group, University of Campinas (UNICAMP), Brazil.",institutionString:"University of Johannesburg, South Africa and WSB University, Poland",institution:{name:"University of Johannesburg",institutionURL:null,country:{name:"South Africa"}}},editorThree:null}]},overviewPageOFChapters:{paginationCount:11,paginationItems:[{id:"81920",title:"Rethinking an Approach for Sustainable Globalization",doi:"10.5772/intechopen.105141",signatures:"Parakram Pyakurel",slug:"rethinking-an-approach-for-sustainable-globalization",totalDownloads:5,totalCrossrefCites:0,totalDimensionsCites:0,authors:null,book:{title:"Globalization and Sustainability - Recent Advances, New Perspectives and Emerging Issues",coverURL:"https://cdn.intechopen.com/books/images_new/11476.jpg",subseries:{id:"91",title:"Sustainable Economy and Fair Society"}}},{id:"81297",title:"Legumes Cropping and Nitrogen Fixation under Mediterranean Climate",doi:"10.5772/intechopen.104473",signatures:"Fernando Teixeira",slug:"legumes-cropping-and-nitrogen-fixation-under-mediterranean-climate",totalDownloads:3,totalCrossrefCites:0,totalDimensionsCites:0,authors:null,book:{title:"Food Systems Resilience",coverURL:"https://cdn.intechopen.com/books/images_new/10897.jpg",subseries:{id:"91",title:"Sustainable Economy and Fair Society"}}},{id:"81493",title:"Rust Disease Classification Using Deep Learning Based Algorithm: The Case of Wheat",doi:"10.5772/intechopen.104426",signatures:"Shivani Sood, Harjeet Singh and Suruchi Jindal",slug:"rust-disease-classification-using-deep-learning-based-algorithm-the-case-of-wheat",totalDownloads:42,totalCrossrefCites:0,totalDimensionsCites:0,authors:null,book:{title:"Food Systems Resilience",coverURL:"https://cdn.intechopen.com/books/images_new/10897.jpg",subseries:{id:"91",title:"Sustainable Economy and Fair Society"}}},{id:"81428",title:"Observatory of Sustainable Development in Postgraduate Study Programs in Baja California",doi:"10.5772/intechopen.104641",signatures:"Rodolfo Martinez-Gutierrez, Maria Marcela Solis-Quinteros, Maria Esther Ibarra-Estrada and Angel Ernesto Jimenez-Bernardino",slug:"observatory-of-sustainable-development-in-postgraduate-study-programs-in-baja-california",totalDownloads:9,totalCrossrefCites:0,totalDimensionsCites:0,authors:null,book:{title:"Globalization and Sustainability - Recent Advances, New Perspectives and Emerging Issues",coverURL:"https://cdn.intechopen.com/books/images_new/11476.jpg",subseries:{id:"91",title:"Sustainable Economy and Fair Society"}}}]},overviewPagePublishedBooks:{paginationCount:0,paginationItems:[]},openForSubmissionBooks:{},onlineFirstChapters:{paginationCount:17,paginationItems:[{id:"81791",title:"Self-Supervised Contrastive Representation Learning in Computer Vision",doi:"10.5772/intechopen.104785",signatures:"Yalin Bastanlar and Semih Orhan",slug:"self-supervised-contrastive-representation-learning-in-computer-vision",totalDownloads:12,totalCrossrefCites:0,totalDimensionsCites:0,authors:null,book:{title:"Pattern Recognition - New Insights",coverURL:"https://cdn.intechopen.com/books/images_new/11442.jpg",subseries:{id:"26",title:"Machine Learning and Data Mining"}}},{id:"79345",title:"Application of Jump Diffusion Models in Insurance Claim Estimation",doi:"10.5772/intechopen.99853",signatures:"Leonard Mushunje, Chiedza Elvina Mashiri, Edina Chandiwana and Maxwell Mashasha",slug:"application-of-jump-diffusion-models-in-insurance-claim-estimation-1",totalDownloads:2,totalCrossrefCites:0,totalDimensionsCites:0,authors:null,book:{title:"Data Clustering",coverURL:"https://cdn.intechopen.com/books/images_new/10820.jpg",subseries:{id:"26",title:"Machine Learning and Data Mining"}}},{id:"81557",title:"Object Tracking Using Adapted Optical Flow",doi:"10.5772/intechopen.102863",signatures:"Ronaldo Ferreira, Joaquim José de Castro Ferreira and António José Ribeiro Neves",slug:"object-tracking-using-adapted-optical-flow",totalDownloads:10,totalCrossrefCites:0,totalDimensionsCites:0,authors:null,book:{title:"Information Extraction and Object Tracking in Digital Video",coverURL:"https://cdn.intechopen.com/books/images_new/10652.jpg",subseries:{id:"24",title:"Computer Vision"}}},{id:"81558",title:"Thresholding Image Techniques for Plant Segmentation",doi:"10.5772/intechopen.104587",signatures:"Miguel Ángel Castillo-Martínez, Francisco Javier Gallegos-Funes, Blanca E. 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He has both an MS and Ph.D. in Biomedical Engineering. He was previously a research scientist at the University of California Los Angeles (UCLA) and visiting professor and researcher at the University of North Dakota. He is currently working in artificial intelligence and its applications in medical signal processing. In addition, he is using digital signal processing in medical imaging and speech processing. Dr. Asadpour has developed brain-computer interfacing algorithms and has published books, book chapters, and several journal and conference papers in this field and other areas of intelligent signal processing. He has also designed medical devices, including a laser Doppler monitoring system.",institutionString:"Kaiser Permanente Southern California",institution:null},{id:"169608",title:"Prof.",name:"Marian",middleName:null,surname:"Găiceanu",slug:"marian-gaiceanu",fullName:"Marian Găiceanu",position:null,profilePictureURL:"https://mts.intechopen.com/storage/users/169608/images/system/169608.png",biography:"Prof. Dr. Marian Gaiceanu graduated from the Naval and Electrical Engineering Faculty, Dunarea de Jos University of Galati, Romania, in 1997. He received a Ph.D. (Magna Cum Laude) in Electrical Engineering in 2002. Since 2017, Dr. Gaiceanu has been a Ph.D. supervisor for students in Electrical Engineering. He has been employed at Dunarea de Jos University of Galati since 1996, where he is currently a professor. Dr. Gaiceanu is a member of the National Council for Attesting Titles, Diplomas and Certificates, an expert of the Executive Agency for Higher Education, Research Funding, and a member of the Senate of the Dunarea de Jos University of Galati. He has been the head of the Integrated Energy Conversion Systems and Advanced Control of Complex Processes Research Center, Romania, since 2016. He has conducted several projects in power converter systems for electrical drives, power quality, PEM and SOFC fuel cell power converters for utilities, electric vehicles, and marine applications with the Department of Regulation and Control, SIEI S.pA. (2002–2004) and the Polytechnic University of Turin, Italy (2002–2004, 2006–2007). He is a member of the Institute of Electrical and Electronics Engineers (IEEE) and cofounder-member of the IEEE Power Electronics Romanian Chapter. He is a guest editor at Energies and an academic book editor for IntechOpen. He is also a member of the editorial boards of the Journal of Electrical Engineering, Electronics, Control and Computer Science and Sustainability. Dr. Gaiceanu has been General Chairman of the IEEE International Symposium on Electrical and Electronics Engineering in the last six editions.",institutionString:'"Dunarea de Jos" University of Galati',institution:{name:'"Dunarea de Jos" University of Galati',country:{name:"Romania"}}},{id:"4519",title:"Prof.",name:"Jaydip",middleName:null,surname:"Sen",slug:"jaydip-sen",fullName:"Jaydip Sen",position:null,profilePictureURL:"https://mts.intechopen.com/storage/users/4519/images/system/4519.jpeg",biography:"Jaydip Sen is associated with Praxis Business School, Kolkata, India, as a professor in the Department of Data Science. His research areas include security and privacy issues in computing and communication, intrusion detection systems, machine learning, deep learning, and artificial intelligence in the financial domain. He has more than 200 publications in reputed international journals, refereed conference proceedings, and 20 book chapters in books published by internationally renowned publishing houses, such as Springer, CRC press, IGI Global, etc. Currently, he is serving on the editorial board of the prestigious journal Frontiers in Communications and Networks and in the technical program committees of a number of high-ranked international conferences organized by the IEEE, USA, and the ACM, USA. He has been listed among the top 2% of scientists in the world for the last three consecutive years, 2019 to 2021 as per studies conducted by the Stanford University, USA.",institutionString:"Praxis Business School",institution:null},{id:"320071",title:"Dr.",name:"Sidra",middleName:null,surname:"Mehtab",slug:"sidra-mehtab",fullName:"Sidra Mehtab",position:null,profilePictureURL:"https://s3.us-east-1.amazonaws.com/intech-files/0033Y00002v6KHoQAM/Profile_Picture_1584512086360",biography:"Sidra Mehtab has completed her BS with honors in Physics from Calcutta University, India in 2018. She has done MS in Data Science and Analytics from Maulana Abul Kalam Azad University of Technology (MAKAUT), Kolkata, India in 2020. Her research areas include Econometrics, Time Series Analysis, Machine Learning, Deep Learning, Artificial Intelligence, and Computer and Network Security with a particular focus on Cyber Security Analytics. Ms. Mehtab has published seven papers in international conferences and one of her papers has been accepted for publication in a reputable international journal. She has won the best paper awards in two prestigious international conferences – BAICONF 2019, and ICADCML 2021, organized in the Indian Institute of Management, Bangalore, India in December 2019, and SOA University, Bhubaneswar, India in January 2021. Besides, Ms. Mehtab has also published two book chapters in two books. Seven of her book chapters will be published in a volume shortly in 2021 by Cambridge Scholars’ Press, UK. Currently, she is working as the joint editor of two edited volumes on Time Series Analysis and Forecasting to be published in the first half of 2021 by an international house. Currently, she is working as a Data Scientist with an MNC in Delhi, India.",institutionString:"NSHM College of Management and Technology",institution:null},{id:"226240",title:"Dr.",name:"Andri Irfan",middleName:null,surname:"Rifai",slug:"andri-irfan-rifai",fullName:"Andri Irfan Rifai",position:null,profilePictureURL:"https://mts.intechopen.com/storage/users/226240/images/7412_n.jpg",biography:"Andri IRFAN is a Senior Lecturer of Civil Engineering and Planning. He completed the PhD at the Universitas Indonesia & Universidade do Minho with Sandwich Program Scholarship from the Directorate General of Higher Education and LPDP scholarship. He has been teaching for more than 19 years and much active to applied his knowledge in the project construction in Indonesia. His research interest ranges from pavement management system to advanced data mining techniques for transportation engineering. He has published more than 50 papers in journals and 2 books.",institutionString:null,institution:{name:"Universitas Internasional Batam",country:{name:"Indonesia"}}},{id:"314576",title:"Dr.",name:"Ibai",middleName:null,surname:"Laña",slug:"ibai-lana",fullName:"Ibai Laña",position:null,profilePictureURL:"https://mts.intechopen.com/storage/users/314576/images/system/314576.jpg",biography:"Dr. Ibai Laña works at TECNALIA as a data analyst. He received his Ph.D. in Artificial Intelligence from the University of the Basque Country (UPV/EHU), Spain, in 2018. He is currently a senior researcher at TECNALIA. His research interests fall within the intersection of intelligent transportation systems, machine learning, traffic data analysis, and data science. He has dealt with urban traffic forecasting problems, applying machine learning models and evolutionary algorithms. He has experience in origin-destination matrix estimation or point of interest and trajectory detection. Working with large volumes of data has given him a good command of big data processing tools and NoSQL databases. He has also been a visiting scholar at the Knowledge Engineering and Discovery Research Institute, Auckland University of Technology.",institutionString:"TECNALIA Research & Innovation",institution:{name:"Tecnalia",country:{name:"Spain"}}},{id:"314575",title:"Dr.",name:"Jesus",middleName:null,surname:"L. Lobo",slug:"jesus-l.-lobo",fullName:"Jesus L. Lobo",position:null,profilePictureURL:"https://mts.intechopen.com/storage/users/314575/images/system/314575.png",biography:"Dr. Jesús López is currently based in Bilbao (Spain) working at TECNALIA as Artificial Intelligence Research Scientist. In most cases, a project idea or a new research line needs to be investigated to see if it is good enough to take into production or to focus on it. That is exactly what he does, diving into Machine Learning algorithms and technologies to help TECNALIA to decide whether something is great in theory or will actually impact on the product or processes of its projects. So, he is expert at framing experiments, developing hypotheses, and proving whether they’re true or not, in order to investigate fundamental problems with a longer time horizon. He is also able to design and develop PoCs and system prototypes in simulation. He has participated in several national and internacional R&D projects.\n\nAs another relevant part of his everyday research work, he usually publishes his findings in reputed scientific refereed journals and international conferences, occasionally acting as reviewer and Programme Commitee member. Concretely, since 2018 he has published 9 JCR (8 Q1) journal papers, 9 conference papers (e.g. ECML PKDD 2021), and he has co-edited a book. He is also active in popular science writing data science stories for reputed blogs (KDNuggets, TowardsDataScience, Naukas). Besides, he has recently embarked on mentoring programmes as mentor, and has also worked as data science trainer.",institutionString:"TECNALIA Research & Innovation",institution:{name:"Tecnalia",country:{name:"Spain"}}},{id:"103779",title:"Prof.",name:"Yalcin",middleName:null,surname:"Isler",slug:"yalcin-isler",fullName:"Yalcin Isler",position:null,profilePictureURL:"https://s3.us-east-1.amazonaws.com/intech-files/0030O00002bRyQ8QAK/Profile_Picture_1628834958734",biography:"Yalcin Isler (1971 - Burdur / Turkey) received the B.Sc. degree in the Department of Electrical and Electronics Engineering from Anadolu University, Eskisehir, Turkey, in 1993, the M.Sc. degree from the Department of Electronics and Communication Engineering, Suleyman Demirel University, Isparta, Turkey, in 1996, the Ph.D. degree from the Department of Electrical and Electronics Engineering, Dokuz Eylul University, Izmir, Turkey, in 2009, and the Competence of Associate Professorship from the Turkish Interuniversity Council in 2019.\n\nHe was Lecturer at Burdur Vocational School in Suleyman Demirel University (1993-2000, Burdur / Turkey), Software Engineer (2000-2002, Izmir / Turkey), Research Assistant in Bulent Ecevit University (2002-2003, Zonguldak / Turkey), Research Assistant in Dokuz Eylul University (2003-2010, Izmir / Turkey), Assistant Professor at the Department of Electrical and Electronics Engineering in Bulent Ecevit University (2010-2012, Zonguldak / Turkey), Assistant Professor at the Department of Biomedical Engineering in Izmir Katip Celebi University (2012-2019, Izmir / Turkey). He is an Associate Professor at the Department of Biomedical Engineering at Izmir Katip Celebi University, Izmir / Turkey, since 2019. In addition to academics, he has also founded Islerya Medical and Information Technologies Company, Izmir / Turkey, since 2017.\n\nHis main research interests cover biomedical signal processing, pattern recognition, medical device design, programming, and embedded systems. He has many scientific papers and participated in several projects in these study fields. He was an IEEE Student Member (2009-2011) and IEEE Member (2011-2014) and has been IEEE Senior Member since 2014.",institutionString:null,institution:{name:"Izmir Kâtip Çelebi University",country:{name:"Turkey"}}},{id:"339677",title:"Dr.",name:"Mrinmoy",middleName:null,surname:"Roy",slug:"mrinmoy-roy",fullName:"Mrinmoy Roy",position:null,profilePictureURL:"https://mts.intechopen.com/storage/users/339677/images/16768_n.jpg",biography:"An accomplished Sales & Marketing professional with 12 years of cross-functional experience in well-known organisations such as CIPLA, LUPIN, GLENMARK, ASTRAZENECA across different segment of Sales & Marketing, International Business, Institutional Business, Product Management, Strategic Marketing of HIV, Oncology, Derma, Respiratory, Anti-Diabetic, Nutraceutical & Stomatological Product Portfolio and Generic as well as Chronic Critical Care Portfolio. A First Class MBA in International Business & Strategic Marketing, B.Pharm, D.Pharm, Google Certified Digital Marketing Professional. Qualified PhD Candidate in Operations and Management with special focus on Artificial Intelligence and Machine Learning adoption, analysis and use in Healthcare, Hospital & Pharma Domain. Seasoned with diverse therapy area of Pharmaceutical Sales & Marketing ranging from generating revenue through generating prescriptions, launching new products, and making them big brands with continuous strategy execution at the Physician and Patients level. Moved from Sales to Marketing and Business Development for 3.5 years in South East Asian Market operating from Manila, Philippines. Came back to India and handled and developed Brands such as Gluconorm, Lupisulin, Supracal, Absolut Woman, Hemozink, Fabiflu (For COVID 19), and many more. In my previous assignment I used to develop and execute strategies on Sales & Marketing, Commercialization & Business Development for Institution and Corporate Hospital Business portfolio of Oncology Therapy Area for AstraZeneca Pharma India Ltd. Being a Research Scholar and Student of ‘Operations Research & Management: Artificial Intelligence’ I published several pioneer research papers and book chapters on the same in Internationally reputed journals and Books indexed in Scopus, Springer and Ei Compendex, Google Scholar etc. Currently, I am launching PGDM Pharmaceutical Management Program in IIHMR Bangalore and spearheading the course curriculum and structure of the same. I am interested in Collaboration for Healthcare Innovation, Pharma AI Innovation, Future trend in Marketing and Management with incubation on Healthcare, Healthcare IT startups, AI-ML Modelling and Healthcare Algorithm based training module development. I am also an affiliated member of the Institute of Management Consultant of India, looking forward to Healthcare, Healthcare IT and Innovation, Pharma and Hospital Management Consulting works.",institutionString:null,institution:{name:"Lovely Professional University",country:{name:"India"}}},{id:"1063",title:"Prof.",name:"Constantin",middleName:null,surname:"Volosencu",slug:"constantin-volosencu",fullName:"Constantin Volosencu",position:null,profilePictureURL:"https://mts.intechopen.com/storage/users/1063/images/system/1063.png",biography:"Prof. Dr. Constantin Voloşencu graduated as an engineer from\nPolitehnica University of Timișoara, Romania, where he also\nobtained a doctorate degree. He is currently a full professor in\nthe Department of Automation and Applied Informatics at the\nsame university. Dr. Voloşencu is the author of ten books, seven\nbook chapters, and more than 160 papers published in journals\nand conference proceedings. He has also edited twelve books and\nhas twenty-seven patents to his name. He is a manager of research grants, editor in\nchief and member of international journal editorial boards, a former plenary speaker, a member of scientific committees, and chair at international conferences. His\nresearch is in the fields of control systems, control of electric drives, fuzzy control\nsystems, neural network applications, fault detection and diagnosis, sensor network\napplications, monitoring of distributed parameter systems, and power ultrasound\napplications. He has developed automation equipment for machine tools, spooling\nmachines, high-power ultrasound processes, and more.",institutionString:"Polytechnic University of Timişoara",institution:{name:"Polytechnic University of Timişoara",country:{name:"Romania"}}},{id:"221364",title:"Dr.",name:"Eneko",middleName:null,surname:"Osaba",slug:"eneko-osaba",fullName:"Eneko Osaba",position:null,profilePictureURL:"https://mts.intechopen.com/storage/users/221364/images/system/221364.jpg",biography:"Dr. Eneko Osaba works at TECNALIA as a senior researcher. He obtained his Ph.D. in Artificial Intelligence in 2015. He has participated in more than twenty-five local and European research projects, and in the publication of more than 130 papers. He has performed several stays at universities in the United Kingdom, Italy, and Malta. Dr. Osaba has served as a program committee member in more than forty international conferences and participated in organizing activities in more than ten international conferences. He is a member of the editorial board of the International Journal of Artificial Intelligence, Data in Brief, and Journal of Advanced Transportation. He is also a guest editor for the Journal of Computational Science, Neurocomputing, Swarm, and Evolutionary Computation and IEEE ITS Magazine.",institutionString:"TECNALIA Research & Innovation",institution:{name:"Tecnalia",country:{name:"Spain"}}},{id:"275829",title:"Dr.",name:"Esther",middleName:null,surname:"Villar-Rodriguez",slug:"esther-villar-rodriguez",fullName:"Esther Villar-Rodriguez",position:null,profilePictureURL:"https://mts.intechopen.com/storage/users/275829/images/system/275829.jpg",biography:"Dr. Esther Villar obtained a Ph.D. in Information and Communication Technologies from the University of Alcalá, Spain, in 2015. She obtained a degree in Computer Science from the University of Deusto, Spain, in 2010, and an MSc in Computer Languages and Systems from the National University of Distance Education, Spain, in 2012. Her areas of interest and knowledge include natural language processing (NLP), detection of impersonation in social networks, semantic web, and machine learning. Dr. Esther Villar made several contributions at conferences and publishing in various journals in those fields. Currently, she is working within the OPTIMA (Optimization Modeling & Analytics) business of TECNALIA’s ICT Division as a data scientist in projects related to the prediction and optimization of management and industrial processes (resource planning, energy efficiency, etc).",institutionString:"TECNALIA Research & Innovation",institution:{name:"Tecnalia",country:{name:"Spain"}}},{id:"49813",title:"Dr.",name:"Javier",middleName:null,surname:"Del Ser",slug:"javier-del-ser",fullName:"Javier Del Ser",position:null,profilePictureURL:"https://mts.intechopen.com/storage/users/49813/images/system/49813.png",biography:"Prof. Dr. Javier Del Ser received his first PhD in Telecommunication Engineering (Cum Laude) from the University of Navarra, Spain, in 2006, and a second PhD in Computational Intelligence (Summa Cum Laude) from the University of Alcala, Spain, in 2013. He is currently a principal researcher in data analytics and optimisation at TECNALIA (Spain), a visiting fellow at the Basque Center for Applied Mathematics (BCAM) and a part-time lecturer at the University of the Basque Country (UPV/EHU). His research interests gravitate on the use of descriptive, prescriptive and predictive algorithms for data mining and optimization in a diverse range of application fields such as Energy, Transport, Telecommunications, Health and Industry, among others. In these fields he has published more than 240 articles, co-supervised 8 Ph.D. theses, edited 6 books, coauthored 7 patents and participated/led more than 40 research projects. He is a Senior Member of the IEEE, and a recipient of the Biscay Talent prize for his academic career.",institutionString:"Tecnalia Research & Innovation",institution:null},{id:"278948",title:"Dr.",name:"Carlos Pedro",middleName:null,surname:"Gonçalves",slug:"carlos-pedro-goncalves",fullName:"Carlos Pedro Gonçalves",position:null,profilePictureURL:"https://s3.us-east-1.amazonaws.com/intech-files/0030O00002bRcmyQAC/Profile_Picture_1564224512145",biography:'Carlos Pedro Gonçalves (PhD) is an Associate Professor at Lusophone University of Humanities and Technologies and a researcher on Complexity Sciences, Quantum Technologies, Artificial Intelligence, Strategic Studies, Studies in Intelligence and Security, FinTech and Financial Risk Modeling. He is also a progammer with programming experience in:\n\nA) Quantum Computing using Qiskit Python module and IBM Quantum Experience Platform, with software developed on the simulation of Quantum Artificial Neural Networks and Quantum Cybersecurity;\n\nB) Artificial Intelligence and Machine learning programming in Python;\n\nC) Artificial Intelligence, Multiagent Systems Modeling and System Dynamics Modeling in Netlogo, with models developed in the areas of Chaos Theory, Econophysics, Artificial Intelligence, Classical and Quantum Complex Systems Science, with the Econophysics models having been cited worldwide and incorporated in PhD programs by different Universities.\n\nReceived an Arctic Code Vault Contributor status by GitHub, due to having developed open source software preserved in the \\"Arctic Code Vault\\" for future generations (https://archiveprogram.github.com/arctic-vault/), with the Strategy Analyzer A.I. module for decision making support (based on his PhD thesis, used in his Classes on Decision Making and in Strategic Intelligence Consulting Activities) and QNeural Python Quantum Neural Network simulator also preserved in the \\"Arctic Code Vault\\", for access to these software modules see: https://github.com/cpgoncalves. He is also a peer reviewer with outsanding review status from Elsevier journals, including Physica A, Neurocomputing and Engineering Applications of Artificial Intelligence. Science CV available at: https://www.cienciavitae.pt//pt/8E1C-A8B3-78C5 and ORCID: https://orcid.org/0000-0002-0298-3974',institutionString:"University of Lisbon",institution:{name:"Universidade Lusófona",country:{name:"Portugal"}}},{id:"241400",title:"Prof.",name:"Mohammed",middleName:null,surname:"Bsiss",slug:"mohammed-bsiss",fullName:"Mohammed Bsiss",position:null,profilePictureURL:"https://mts.intechopen.com/storage/users/241400/images/8062_n.jpg",biography:null,institutionString:null,institution:null},{id:"276128",title:"Dr.",name:"Hira",middleName:null,surname:"Fatima",slug:"hira-fatima",fullName:"Hira Fatima",position:null,profilePictureURL:"https://mts.intechopen.com/storage/users/276128/images/14420_n.jpg",biography:"Dr. Hira Fatima\nAssistant Professor\nDepartment of Mathematics\nInstitute of Applied Science\nMangalayatan University, Aligarh\nMobile: no : 8532041179\nhirafatima2014@gmal.com\n\nDr. Hira Fatima has received his Ph.D. degree in pure Mathematics from Aligarh Muslim University, Aligarh India. Currently working as an Assistant Professor in the Department of Mathematics, Institute of Applied Science, Mangalayatan University, Aligarh. She taught so many courses of Mathematics of UG and PG level. Her research Area of Expertise is Functional Analysis & Sequence Spaces. She has been working on Ideal Convergence of double sequence. She has published 17 research papers in National and International Journals including Cogent Mathematics, Filomat, Journal of Intelligent and Fuzzy Systems, Advances in Difference Equations, Journal of Mathematical Analysis, Journal of Mathematical & Computer Science etc. She has also reviewed few research papers for the and international journals. 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Medical, animal, cell, and comparative physiology and allied fields such as anatomy, histology, and pathology with physiology links will be covered in this topic. Physiology research may be linked to development, aging, environment, regular and pathological processes, adaptation and evolution, exercise, or several other factors affecting, or involved with, animal physiology.",coverUrl:"https://cdn.intechopen.com/series_topics/covers/10.jpg",hasOnlineFirst:!1,hasPublishedBooks:!1,annualVolume:11406,editor:{id:"202192",title:"Dr.",name:"Catrin",middleName:null,surname:"Rutland",slug:"catrin-rutland",fullName:"Catrin Rutland",profilePictureURL:"https://mts.intechopen.com/storage/users/202192/images/system/202192.png",biography:"Catrin Rutland is an Associate Professor of Anatomy and Developmental Genetics at the University of Nottingham, UK. 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Biochemistry examines macromolecules - proteins, nucleic acids, carbohydrates, and lipids – and their building blocks, structures, functions, and interactions. Much of biochemistry is devoted to enzymes, proteins that catalyze chemical reactions, enzyme structures, mechanisms of action and their roles within cells. Biochemistry also studies small signaling molecules, coenzymes, inhibitors, vitamins, and hormones, which play roles in life processes. Biochemical experimentation, besides coopting classical chemistry methods, e.g., chromatography, adopted new techniques, e.g., X-ray diffraction, electron microscopy, NMR, radioisotopes, and developed sophisticated microbial genetic tools, e.g., auxotroph mutants and their revertants, fermentation, etc. More recently, biochemistry embraced the ‘big data’ omics systems. Initial biochemical studies have been exclusively analytic: dissecting, purifying, and examining individual components of a biological system; in the apt words of Efraim Racker (1913 –1991), “Don’t waste clean thinking on dirty enzymes.” Today, however, biochemistry is becoming more agglomerative and comprehensive, setting out to integrate and describe entirely particular biological systems. The ‘big data’ metabolomics can define the complement of small molecules, e.g., in a soil or biofilm sample; proteomics can distinguish all the comprising proteins, e.g., serum; metagenomics can identify all the genes in a complex environment, e.g., the bovine rumen. 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Dr. Blumenberg’s research is focused on the epidermis, expression of keratin genes, transcription profiling, keratinocyte differentiation, inflammatory diseases and cancers, and most recently the effects of the microbiome on the skin. 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We encourage the submission of manuscripts that provide novel and mechanistic insights that report significant advances in the fields. 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Behind these definitions are hidden all the aspects of normal and pathological functioning of all processes that the topic ‘Metabolism’ will cover within the Biochemistry Series. 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Thus proteomics, an area of research that detects all protein forms expressed in an organism, including splice isoforms and post-translational modifications, is more suitable than genomics for a comprehensive understanding of the biochemical processes that govern life. The most common proteomics applications are currently in the clinical field for the identification, in a variety of biological matrices, of biomarkers for diagnosis and therapeutic intervention of disorders. From the comparison of proteomic profiles of control and disease or different physiological states, which may emerge, changes in protein expression can provide new insights into the roles played by some proteins in human pathologies. Understanding how proteins function and interact with each other is another goal of proteomics that makes this approach even more intriguing. Specialized technology and expertise are required to assess the proteome of any biological sample. Currently, proteomics relies mainly on mass spectrometry (MS) combined with electrophoretic (1 or 2-DE-MS) and/or chromatographic techniques (LC-MS/MS). MS is an excellent tool that has gained popularity in proteomics because of its ability to gather a complex body of information such as cataloging protein expression, identifying protein modification sites, and defining protein interactions. 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