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\r\n\tThis book is intended to serve as a guide and support to those undergraduate, postgraduate students, and researchers interested in understanding the process of dynamical evaluation of discrete and continuous systems with behavior from fixed points to chaos and vice-versa, and also to those who are interested in the most recent knowledge about fixed points evolution to chaos. Some dynamical systems are designated to have well-defined behavior but under certain not previewed conditions, the behavior of those systems could evolve into a very complex dynamical response. By the use of adequate mathematical tools, the complex behavior produced by unstable fixed points could be studied, characterized, and in most cases controlled. Moreover, it is well known that systems evaluated from fractional calculus models are capable to present stable, and unstable fixed points, and variations of them under parametric modification or variation in the integration order, which also could be controlled under different control mechanisms.
",isbn:"978-1-83768-436-6",printIsbn:"978-1-83768-435-9",pdfIsbn:"978-1-83768-437-3",doi:null,price:0,priceEur:0,priceUsd:0,slug:null,numberOfPages:0,isOpenForSubmission:!0,isSalesforceBook:!1,isNomenclature:!1,hash:"256aaeeb2cfa765c6a37c73e4fe7402f",bookSignature:"Dr. Guillermo Huerta-Cuellar",publishedDate:null,coverURL:"https://cdn.intechopen.com/books/images_new/12020.jpg",keywords:"Stability of Fixed Points, Banach Fixed Points Theorem, Fractional Calculus, Discontinuity of Fixed Points, Stability of Systems, Route to Chaos, Multistability, Perturbations Theory, Unstable Fixed Points, Adaptive Control, Control of Discrete-Time Chaotic Systems, Pseudo-Random Bit Generator",numberOfDownloads:null,numberOfWosCitations:0,numberOfCrossrefCitations:null,numberOfDimensionsCitations:null,numberOfTotalCitations:null,isAvailableForWebshopOrdering:!0,dateEndFirstStepPublish:"June 17th 2022",dateEndSecondStepPublish:"July 15th 2022",dateEndThirdStepPublish:"September 13th 2022",dateEndFourthStepPublish:"December 2nd 2022",dateEndFifthStepPublish:"January 31st 2023",dateConfirmationOfParticipation:null,remainingDaysToSecondStep:"16 days",secondStepPassed:!1,areRegistrationsClosed:!1,currentStepOfPublishingProcess:2,editedByType:null,kuFlag:!1,biosketch:"Dr. Guillermo Huerta Cuellar is a researcher in the area of nonlinear dynamics and chaotic systems, with experimental and theoretical results. Has been an author of more than 40 high-level papers, and academic editor in 4 journals, and 3 books.",coeditorOneBiosketch:null,coeditorTwoBiosketch:null,coeditorThreeBiosketch:null,coeditorFourBiosketch:null,coeditorFiveBiosketch:null,editors:[{id:"237167",title:"Dr.",name:"Guillermo",middleName:null,surname:"Huerta-Cuellar",slug:"guillermo-huerta-cuellar",fullName:"Guillermo Huerta-Cuellar",profilePictureURL:"https://mts.intechopen.com/storage/users/237167/images/system/237167.jpg",biography:"Guillermo Huerta Cuellar received a B.Sc. degree from Instituto de Investigación en\r\nComunicaciones Ópticas (IICO), from the Universidad Autónoma de San Luis Potosí, San Luis\r\nPotosí in 2004. After, he received a Ph.D. degrees from Centro de Investigaciones en Óptica\r\n(CIO), León Guanajuato, Mexico, in 2009. During 2010 to present he have been working at the\r\nExact Sciences and Technology Department in Centro Universitario de los Lagos, Universidad de\r\nGuadalajara. He has been Visiting Researcher in the department of Applied Mathematics at\r\nInstituto Potosino de Investigación Científica y Tecnológica, San Luis Potosí, México (2012-\r\n2014), in Department of Theory of Oscillations and Automatic Control, Faculty of Radiophysics,\r\nLobachevsky State University of Nizhny Novgorod, Russia (2016), sabbatical stay in the\r\nDepartment of Physics and Environmental Science at St. Mary's University, San Antonio, TX, US\r\n(2018-2019), and in División de Matemáticas Aplicadas, Instituto Potosino de Investigación\r\nCientífica y Tecnológica (IPICYT), in San Luis Potosí, S. L. P., México (2019-2020). He has\r\neditor of 3 books, and coauthor of 6 book chapters, international journals and conferences, and\r\nmore of 40 high impact publications. He is member in the National System for Researchers (SNI-\r\nCONACyT-México). He participates as Academic Editor in the Journal Complexity (2021),\r\nFrontiers in Applied Mathematics and Statistics (2022), and Axioms (2022). He has participations\r\nas a reviewer in high impact-factor journals. His research interests include study, characterization,\r\ndynamical behavior and design in nonlinear dynamical systems as lasers, electronics, and in\r\nnumerical models.",institutionString:"University of Guadalajara",position:null,outsideEditionCount:0,totalCites:0,totalAuthoredChapters:"2",totalChapterViews:"0",totalEditedBooks:"2",institution:{name:"University of Guadalajara",institutionURL:null,country:{name:"Mexico"}}}],coeditorOne:null,coeditorTwo:null,coeditorThree:null,coeditorFour:null,coeditorFive:null,topics:[{id:"15",title:"Mathematics",slug:"mathematics"}],chapters:null,productType:{id:"1",title:"Edited Volume",chapterContentType:"chapter",authoredCaption:"Edited by"},personalPublishingAssistant:{id:"478197",firstName:"Veronika",lastName:"Radosavac",middleName:null,title:"Dr.",imageUrl:"//cdnintech.com/web/frontend/www/assets/author.svg",email:"veronika@intechopen.com",biography:null}},relatedBooks:[{type:"book",id:"1591",title:"Infrared Spectroscopy",subtitle:"Materials Science, Engineering and Technology",isOpenForSubmission:!1,hash:"99b4b7b71a8caeb693ed762b40b017f4",slug:"infrared-spectroscopy-materials-science-engineering-and-technology",bookSignature:"Theophile Theophanides",coverURL:"https://cdn.intechopen.com/books/images_new/1591.jpg",editedByType:"Edited by",editors:[{id:"37194",title:"Dr.",name:"Theophile",surname:"Theophanides",slug:"theophile-theophanides",fullName:"Theophile Theophanides"}],productType:{id:"1",chapterContentType:"chapter",authoredCaption:"Edited by"}},{type:"book",id:"3161",title:"Frontiers in Guided Wave Optics and Optoelectronics",subtitle:null,isOpenForSubmission:!1,hash:"deb44e9c99f82bbce1083abea743146c",slug:"frontiers-in-guided-wave-optics-and-optoelectronics",bookSignature:"Bishnu Pal",coverURL:"https://cdn.intechopen.com/books/images_new/3161.jpg",editedByType:"Edited by",editors:[{id:"4782",title:"Prof.",name:"Bishnu",surname:"Pal",slug:"bishnu-pal",fullName:"Bishnu Pal"}],productType:{id:"1",chapterContentType:"chapter",authoredCaption:"Edited by"}},{type:"book",id:"3092",title:"Anopheles mosquitoes",subtitle:"New insights into malaria vectors",isOpenForSubmission:!1,hash:"c9e622485316d5e296288bf24d2b0d64",slug:"anopheles-mosquitoes-new-insights-into-malaria-vectors",bookSignature:"Sylvie Manguin",coverURL:"https://cdn.intechopen.com/books/images_new/3092.jpg",editedByType:"Edited by",editors:[{id:"50017",title:"Prof.",name:"Sylvie",surname:"Manguin",slug:"sylvie-manguin",fullName:"Sylvie Manguin"}],productType:{id:"1",chapterContentType:"chapter",authoredCaption:"Edited by"}},{type:"book",id:"371",title:"Abiotic Stress in Plants",subtitle:"Mechanisms and Adaptations",isOpenForSubmission:!1,hash:"588466f487e307619849d72389178a74",slug:"abiotic-stress-in-plants-mechanisms-and-adaptations",bookSignature:"Arun Shanker and B. 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\n
1. Introduction
\n
In 1972, the first report of successful extracorporeal membrane oxygenation (ECMO) was published [1]. Since then extracorporeal membrane oxygenation (ECMO) has emerged as a central method for supporting acute severe heart and lung failure. The current broad use of ECMO was made possible by many technical improvements of tubings, surfaces, oxygenators, and other parts of the circuit. Recently, randomized and observational studies have demonstrated that the so far widely used intra-aortic balloon pumps are not as beneficial as expected in patients with shock [2, 3]. Thus, the frequency of use of ECMO will likely further increase in the future.
\n
\n
\n
\n
\n
\n
\n\n
\n
Strategy
\n
Indication (example)
\n
Principle
\n
Exit
\n
Reference
\n
\n\n\n
\n
Bridge to recovery
\n
Myocarditis
\n
Replacement of organ function until recovery allows weaning of ECMO
Replacement of organ function with the intention to gain time until decision on the final strategy can be made
\n
Improve end organ function, assess neurological outcome on ECMO support, to evaluate the patient for a reasonable exit strategy (e.g., potential LVAD implantation)
Strategies of ECMO support for heart and/or lung failure.
ARDS, acute respiratory distress syndrome; LVAD, left ventricular assist device.
\n
The most common ECMO configuration is “dual-cannulation,” i.e., veno-venous (VV) or veno-arterial (VA) cannulation with two large-bore cannulae. VV-ECMO drains desaturated blood from the right atrium and returns it after oxygenation and decarboxylation again to the right atrium. By this, it works like an extracorporeal lung and is classically used in patients with severe acute respiratory distress syndrome (ARDS). In contrast, VA-ECMO drains blood from the right atrium and returns it after passing the ECMO device to the patient’s arterial system, usually via the femoral artery toward the aorta. By this, VA-ECMO generates a large extracorporeal right-to-left shunt and primarily provides hemodynamic support, whereas the effect on oxygenation depends on several factors such as cannulation sites, the patient’s cardiac output, and respiratory function. Thus, considering the profound effects on hemodynamics and gas exchange, VA-ECMO is essentially different from VV-ECMO, and each has its own indications.
\n
Regardless of the cannulation mode, ECMO can be used with different strategies (Table 1): bridge-to-recovery, bridge-to-transplantation, bridge-to-destination, or bridge-to-decision.
\n
However, notwithstanding today’s very quick setup of the system due to major technical improvements, ECMO is an invasive life support system potentially leading to vascular complications, bleeding, thromboembolic events, and infection [4]. ECMO support can be easily initiated, but its termination in a bridge-to-recovery strategy requires careful weaning. Therefore, an experienced team of cardiologists, cardiac surgeons and intensive care specialists (and pulmonologists on the case of lung failure) should evaluate every patient before ECMO initiation, in order to reach consensus on the individualized therapeutic concept. Guidelines on indications, use, and weaning from ECMO support in children and adults are available from the Extracorporeal Life Support Organization (ELSO) [5]. In general and compared to other invasive therapies, the level of evidence is limited for ECMO. Large prospective trials are sparse, even if several smaller studies, case series, and registries are available. This is in part due to the acute lifesaving nature of the device, where the clinical need has passed the chance to conduct prospective studies.
\n
Table 2.
ECMO cannulation modes.
\n
The clinical need has also led to innovative applications for ECMO under special circumstances, beyond classical dual cannulation. The novel concept of triple cannulation addresses inadequate draining during veno-arterial ECMO and combined cardiopulmonary failure on either veno-arterial or veno-venous ECMO. As triple cannulation resulted in a confusing use of multiple abbreviations during clinical routine, we have recently proposed a unifying terminology of ECMO cannulation modes [6].
\n
In this chapter, we very briefly review the features of dual cannulation ECMO and then summarize current indications, pathophysiology, and strategies for percutaneous triple cannulation ECMO support. An overview on cannulation modes is given in Table 2. It should not remain unmentioned that other extracorporeal systems beyond ECMO are available, but these are off the focus of this chapter and are described elsewhere [7, 8].
\n
\n
\n
2. Dual cannulation ECMO
\n
Dual cannulation ECMO may be instituted as veno-venous or veno-arterial ECMO. Both are essentially different in terms of setup, support, and monitoring.
\n
\n
2.1. Veno-venous cannulation (VV)
\n
During VV-ECMO, deoxygenated blood is drained from the right atrium and returned after extracorporeal reoxygenation and decarboxylation again to the right atrium (Figure 1). ECMO-derived preoxygenated blood enters the pulmonary circuit and provides systemic oxygenation, thus allowing for establishing lung-protective respirator settings. The most common indication for VV-ECMO is ARDS [9–14]. In ARDS, ECMO is considered with a Horovitz index below 100 to 150 or uncompensated acidosis (pH <7.2) and has already been applied in awake patients [15–17] or even to fully avoid invasive ventilation [18]. Notwithstanding the need of prospective controlled trials, VV-ECMO has already entered center stage in severe ARDS in tertiary centers, which was further promoted by the recent H1N1 wave [19–22]. VV-ECMO should not be initiated in patients with terminal respiratory failure, when there is no perspective of organ recovery or lung transplantation.
\n
VV-ECMO cannulae are usually introduced via the femoral and jugular veins (Figure 1), with upper-body cannulation by using a bicaval dual lumen cannula [6, 23] only through the right-sided jugular vein as an elegant alternative. With femoral-jugular cannulation, it is essential to position the tips of both cannulae at the border between the right atrium and the caval veins (Figure 1) to minimize recirculation. On VV-ECMO, oxygen saturation in the central aorta results from a mixture of reoxygenation in the ECMO and remaining gas exchange in the lungs. Improvement of end organ supply often results in a reduction of vasopressors, but VV-ECMO does not influence hemodynamics per se, as equal blood volumes are drained from and supplied to the right atrium (Table 1). Right or left heart failure in patients on VV-ECMO is a potential indication for triple cannulation (see below), thus echocardiographic monitoring is very important during support.
\n
Figure 1.
Veno-venous ECMO (VV). VV-ECMO drains venous blood (blue) from the right atrium and the inferior vena cava and returns an equal volume after reoxygenation and decarboxylation (red) again to the right atrium. PaPmean denotes the mean pulmonary arterial pressure, LVEDP left-end diastolic pressure, RaP mean right atrial pressure, and SBP systemic blood pressure. Pressure and medication changes given in the figures are mainly derived from clinical experience and remain to be validated by dedicated studies. LVEDP denotes left ventricular end diastolic pressure, PaP pulmonary arterial pressure, RaP right atrial pressure, and SBP systolic blood pressure.
\n
\n
\n
2.2. Veno-pulmonary-arterial cannulation (VPa)
\n
This is a very recent modification of VV-ECMO, which has not been validated in studies und is just described here for the purpose of completeness. VPa cannulation intends to provide similar support as VV-ECMO, i.e., to drain venous blood from the right atrium and to supply reoxygenated and decarboxylated blood back toward the pulmonary circulation. The difference to VV-ECMO is that the supplying cannula does not end at the right atrium but is forwarded through the tricuspid valve, the right ventricle, and the pulmonary valve to the pulmonary artery (Figure 2). This has to be performed under angiographic (or transesophageal echocardiographic) guidance, and for this purpose a flexible 17-French cannula is necessary. Furthermore, the draining cannula tip should be positioned in the mid right atrium to facilitate homogenous drainage of the upper and lower body.
\n
Figure 2.
Veno-pulmonary-arterial ECMO (VPa). VPa-ECMO drains venous blood (blue) from the right atrium and returns an equal volume after reoxygenation and decarboxylation (red) to the pulmonary artery. Note the modified position of the draining venous cannula tip compared to VV-ECMO.
\n
The main advantage of VPa cannulation is the bypass of the right ventricle, which in turn requires a competent pulmonary valve. As such, this type of cannulation may be used in patients with isolated right heart failure or with right heart failure while on VV-ECMO support. Again, it has to be noted that this type of ECMO is novel and has not been validated in clinical trials. It further requires sufficient left ventricular function, and left heart failure on VPa-ECMO may be an indication for triple cannulation (see below). In general, isolated right heart failure may also be bridged by a novel dedicated microaxial right heart assist device (Impella RP®, Abiomed) [24]. However, in contrast to VPa-ECMO, this approach provides mere hemodynamic assistance but no respiratory support by reoxygenation and decarboxylation of venous blood.
\n
\n
\n
2.3. Veno-arterial cannulation (VA)
\n
The second major indication for ECMO is hemodynamic support in severe heart failure, which has already been introduced to current guidelines [25]. For hemodynamic support, VA-cannulation is performed. Here blood is drained from the right atrium similar to VV-ECMO but returned to a large artery toward the aorta (Figure 3). This institutes an extracorporeal right-to-left-shunt in order to reduce preload and to increase aortic blood flow for end organ perfusion (Figure 3). That leads to the stabilization of blood pressure in most cases, but this secondary effect depends on vascular resistance and filling. As such, vasopressor dosing and volume supplementation have to be carefully adjusted during VA-ECMO.
\n
Figure 3.
Veno-arterial ECMO (VA). VA-ECMO drains venous blood (blue) from the right atrium and returns an equal volume after reoxygenation and decarboxylation (red) to the iliac artery toward the aorta. Note the modified position of the draining venous cannula tip compared to VV-ECMO. Femoral arterial cannulation requires an extra sheath for antegrade perfusion of the leg (inset).
\n
VA-ECMO has successfully been used in various conditions such as post-cardiotomy cardiogenic shock [26], shock caused by myocardial infarction [27], decompensated non-ischemic heart failure [28], fulminant myocarditis [29, 30], or pulmonary embolism prior to embolectomy [31, 32] in all of the aforementioned cases in a bridge-to-recovery strategy. As with VV-ECMO, VA-ECMO has successfully been used in awake patients avoiding mechanical ventilation [33]. VA-ECMO is further used in a bridge-to-transplantation strategy for right ventricular failure during decompensated pulmonary arterial hypertension before lung transplantation [34]. Transportable ECMO systems are available for the stabilization of patients with cardiogenic shock in order to transfer them to a tertiary cardiovascular center [35]. While elective high-risk percutaneous coronary intervention has been successfully performed under VA-ECMO support [36], a percutaneous microaxial pump (Impella®) appears to be equally effective with lower procedural risk [37]. VA-ECMO can further be useful for preconditioning prior to implantation of a permanent left ventricular assist device (LVAD) in a bridge-to-destination strategy [38]. Regarding donor organ shortage, this approach will be increasingly important in the future compared to a bridge-to-transplantation strategy. A bridge-to-decision strategy [39] is followed in patients after resuscitation, with the intention to gain time, while end organ perfusion is improved until neurological outcome after resuscitation can be evaluated. The use of VA-ECMO is further beneficial during the early postoperative phase after lung transplantation, while the heart is not ready to manage reconstituted left ventricular preload [40]. As in recent years, efforts are made to improve the outcome after out-of-hospital resuscitation, and VA-ECMO will also play an important role here [41], since available outcome data suggest a benefit in this context [42, 43]. Notwithstanding the broad use of VA-ECMO, and promising results from smaller studies, large prospective studies are missing.
\n
VA-ECMO cannulae are usually introduced via the femoral vein and artery (Figure 3), but the venous cannula may also drain blood via a jugular vein, especially when VV-ECMO with existing jugular access is switched to VA-ECMO. In contrast to VV-ECMO, the venous cannula tip should be placed in the mid right atrium (Figure 3) to enable homogenous drainage of the upper and lower body. Upper-body cannulation via the jugular vein and subclavian artery is also possible [6].
\n
Arterial cannulation introduces several important differences to VV-ECMO, which have to be considered in both VA- and triple cannulation ECMO. One of the most important issues is the so-called watershed phenomenon, i.e., an artificial competition zone between antegrade blood flow from the heart and retrograde blood flow from the ECMO [6, 31, 44]. It is located at a region somewhere between the ascending aorta and the thoracic aorta at the diaphragm level in most cases, and varies over time [44] and between individual patients. As a result, the upper body including the brain is perfused with “heart blood” and the lower body with “ECMO blood.” Accordingly, lung failure during VA-ECMO may result in hypoxic damage to the heart and brain despite good perfusion pressure, because blood derived from the heart is incompletely saturated. This condition is a potential indication for triple cannulation ECMO (see below). Second, femoral arterial cannulation requires an additional sheath to ensure distal arterial perfusion (Figure 3, inset) [45], and arterial access may lead to substantial vascular complications [45]. Lastly, left ventricular distension and pulmonary congestion may emerge after the onset of VA-ECMO support, especially in cases of extremely low left ventricular output or aortic regurgitation. In such cases, triple cannulation for enhanced venous unloading can be helpful (see below) [5]. A novel promising solution to compensate for insufficient or missing antegrade flow across the aortic valve on VA-ECMO support is additional percutaneous left ventricular unloading by a microaxial pump (Impella®, Abiomed), which is described elsewhere [46–48].
\n
The aspects described above (watershed, antegrade perfusion sheath, LV distension/pulmonary edema) have to be considered in all patients on femoral-arterial cannulation, however, do not apply to central and only in part to subclavian arterial cannulation.
\n
\n
\n
\n
3. Triple cannulation
\n
Triple cannulation ECMO is a novel and complex form of mechanical support. In most cases, it is instituted by adding a third cannula to an existing VV- or VA-ECMO circuit. The term “triple cannulation” primarily means the use of three cannulae; however, these may be used in a veno-veno-arterial (VVA) or veno-arterio-venous (VAV) mode. As VVA and VAV modes have strongly different effects on circulatory and respiratory support as well as associated ventilator and medical management, we here describe both configurations separately. In general, triple cannulation is a promising approach for selected patients, but evidence from the available literature is limited, and it should be used by experienced centers only.
\n
\n
3.1. Veno-veno-arterial cannulation (VVA)
\n
VVA-ECMO is a special variant of VA-ECMO, in order to improve drainage with a second venous cannula. In general, VA-ECMO intends to provide hemodynamic support and cardiac unloading during severe left-sided, right-sided, or biventricular heart failure. In this context, filling pressures, i.e., pulmonary arterial and capillary wedge pressures, serve as robust markers of VA-ECMO efficacy. However, in some patients, venous drainage is not sufficient, resulting in either reduced ECMO flow or upper body hypoxemia (also termed differential hypoxia or two-circulation syndrome) [49, 50]. This may occur by using insufficient cannula diameters or in very large patients. Then, the addition of a second draining cannula aims to improve venous drainage, resulting in triple cannulation (two for drainage and one for supply, Figure 4).
\n
Unloading by standard VA-ECMO may further be insufficient in special situations, e.g., congenital heart defects or coexisting intracardiac shunts and pulmonary arterial hypertension. Then intracardiac right-to-left shunt may result in myocardial and cerebral hypoxia. A third cannula which drains blood from the right atrium or the right ventricle (Figure 4) is often sufficient to optimize unloading, increase upper body drainage, and reduce intracardiac shunts. Left ventricular distension during VA-ECMO represents another indication for enhanced drainage by VVA triple cannulation. Furthermore, in patients with insufficient flow through the draining cannula or hemolysis due to high flows, VVA may be helpful to enable high flows and reduce hemolysis [51, 52].
\n
While standard VA-cannulation is often performed on the ward with post-hoc imaging to verify cannula position, the second venous draining cannula should always be placed under live imaging, such as fluoroscopy or transesophageal echocardiography. Flows from both venous cannulae are then merged with a Y-connector outside of the body to return to the ECMO unit via a single tubing (Figure 4). As VVA ECMO is a special form of VA-ECMO with enhanced drainage, hemodynamic consequences are comparable to VA cannulation (Figure 4).
\n
Figure 4.
Veno-veno-arterial ECMO (VVA). VVA-ECMO drains venous blood (blue) via the jugular and femoral vein from the right atrium and returns all drained blood after reoxygenation and decarboxylation (red) to the iliac artery toward the aorta. The draining flows from the two venous cannulae are merged by a Y-connector.
Respiratory failure from congenital diaphragmal hernia in a 3000-g newborn. After 24 h, VA-ECMO support was insufficient due to limited drainage. After upgrade to VVA cannulation, central venous oxygen saturation improved, indicating improvement of drainage and subsequent supply
\n
Surgery for repair of hernia was performed, ECMO could be removed after weaning. The child was discharged home after 31 days.
Animal study investigating the role of different locations of drainage during ECMO support. Acute respiratory failure was induced while VA-ECMO with inferior vena cava drainage was running. Severe upper body hypoxemia developed, with no significant effect on blood pressure. The venous drainage cannula was repositioned to the superior vena cava, and aortic oxygen saturation increased from 35 to 75%, by this reverting upper body hypoxemia. This proof-of-principle study demonstrates that bicaval drainage is sufficient to disrupt “two-circulation syndrome.”
The ELSO guideline for ECMO support in adults describes the option to change VA-cannulation to VVA-cannulation for improving venous drainage
\n
\n\n
Table 3.
Publications on VVA ECMO support.
\n
At present, VVA-ECMO has been used in selected cases only (Table 3), and robust study data do not exist.
\n
\n
\n
3.2. Veno-arterio-venous cannulation (VAV)
\n\n
This type of triple cannulation is probably one of the most promising steps forward in complex clinical situations. VAV-ECMO is used in patients with coexisting severe lung and heart failure. While the drainage cannula draws blood from the right atrium, the ECMO outflow is divided into two parts: One toward the aorta and one toward the right atrium (Figure 5). As such, VAV-ECMO represents a mixture of both VV- and VA-ECMO and provides hemodynamic and respiratory support at the same time. This approach is sufficient to rescue combined heart and lung failure in selected cases, such as severe left ventricular failure with secondary ARDS or right heart decompensation during ARDS.
\n
Figure 5.
Veno-arterio-venous ECMO (VAV). VAV-ECMO drains venous blood (blue) from the right atrium and returns balanced volumes blood after reoxygenation and decarboxylation (red) to the iliac artery toward the aorta and to the right atrium toward the pulmonary circulation. For this purpose, the ECMO outflow is divided by a Y-connector. Flow through the returning cannulae is balanced with an adjustable clamp and monitored with a separate flow sensor on the upper return cannula.
30 pts. with ARDS. Of these 18 with VV, 9 with VA and 3 with primary VAV cannulation. 8 were upgraded from VV or VA to VAV, and 2 were switched from VV to VA. 11 pts. had subclavian arterial cannulation
\n
Bleeding in 8 pts., hyperperfusion/leg ischemia/wound healing complications in 1 pt. each. 15 pts. died on ECMO, 1 pt. died after ECMO removal. Mortality was higher in the VV (63%) and the VA cohort (75%) than in the VAV cohort (27%). Overall, 30-day mortality was 53%. 1 pt. was bridged to lung transplantation. During a mean follow-up of 21 months, 3 pts. died
30-year-old pt. with pneumonia, ARDS, and severe septic cardiomyopathy. VA-ECMO was expanded to VAV cannulation due to persistently low Horovitz index on VA-ECMO
\n
Recovery, weaning from ECMO and invasive ventilation
74-year-old pt. with pulmonary hypertension and pulmonary fibrosis, pneumonia, sepsis, and shock. VA-ECMO was expanded to VAV-ECMO via a jugular Shaldon catheter for ARDS. 59-year-old obese pt. with cardiogenic shock, resuscitation during cardiac catheterization and IABP. VA-ECMO was expanded to VAV-ECMO via a jugular Shaldon catheter for ARDS. A third pt. received VAV-ECMO with standard ECMO cannulae.
\n
Successful ECMO weaning in all patients. Pt. 1 died from lung fibrosis, pts. 2 and 3 survived with good clinical result
39-year old pt. with acute myocardial infarction. VA-ECMO during resuscitation, after 5 days secondary respiratory failure and upper-body hypoxemia. Upgrade to VAV-ECMO
\n
Successful ECMO and ventilator weaning, rehabilitation, uneventful recovery at 13 month follow-up
9 pts. with ECMO after resuscitation for near-drowning. 7 pts. with VA-ECMO, 1 was converted to VV. 1 pt. patient initially received VAV-ECMO
\n
All pts. were successfully weaned from ECMO, 7 pts. survived with a favorable neurological outcome, 2 pts. had irreversible hypoxic brain damage and died. Outcome for the pt. with VAV-ECMO is not specifically provided.
21 pts. with VAV-ECMO. 11 with primary VAV, 8 with switching from VV to VAV, 1 had lung transplantation on VA-ECMO and received VAV-ECMO as a bridge to VV-ECMO. 1 had ARDS and upper body hypoxemia on VA-ECMO, which was subsequently expanded to VAV
\n
8 pts. died on ECMO, 4 were weaned from ECMO but died before discharge, 9 survived to discharge. 4 of 11 on primary VAV-ECMO survived, 4 of 8 converted from VV to VAV survived, 1 of 2 converted from VA to VAV survived
9 pts. with VV- and 1 with VA-ECMO, for ARDS or other forms of lung failure. All were switched to VAV cannulation for new onset heart failure (right heart failure, pericardial tamponade or mitral regurgitation).
\n
3 pts. were successfully bridged to lung transplantation, 2 of which survived to hospital discharge. 4 were successfully weaned off ECMO, 3 of which survived to discharge. 3 pts. died on ECMO
45-year old pt. with exacerbated asthma. VV-ECMO for hypoxia despite mechanical ventilation. Development of cardiogenic shock from Takotsubo syndrome, switch to VAV-ECMO, followed by reversion to VV-ECMO 3 days later
\n
Successful ECMO and ventilator weaning, rehabilitation, discharge
The ELSO guideline for ECMO support in adults describes to convert VA to VAV cannulation when severe respiratory failure occurs
\n
\n\n
Table 4.
Publications on VAV-ECMO support.
pt, patient, pts, patients.
\n
VAV cannulation is in most cases initiated as an “upgrade” from VV or VA-ECMO, either when lung failure develops during heart failure on VA-ECMO or when heart failure develops during lung failure on VV-ECMO. In the former situation, e.g., when pulmonary edema, severe pneumonia, or ventilator-associated lung injury occur on VA-ECMO, myocardial and cerebral oxygenation may be severely compromised. This is a result from the watershed phenomenon, with cyanosis in the upper body and sufficient oxygenation in the lower body distal to the watershed. This has also been termed differential hypoxia or “two-circulation syndrome” [49, 50]. Then a third cannula can be introduced for supplying preoxygenated blood to the lungs, as such adding a VV-ECMO component to a running VA-ECMO. In the latter situation, preoxygenated blood enters the pulmonary circuit, since the patient is already on VV-ECMO. However, when left-sided heart failure develops, e.g., by septic cardiomyopathy or myocarditis, insufficient cardiac output will emerge as a major problem irrespective of good oxygenation of venous blood [53, 54]. In this case, a third cannula can be introduced to supply blood toward the aorta, with the intention to add a VA-ECMO component to the running VV-ECMO. Until now, some case series and small observational studies have demonstrated that VAV-ECMO may be used with well acceptable safety and convincing efficacy [49, 53–62] (Table 4); however, prospective or controlled data are still missing.
\n
For VAV cannulation, usually the right jugular vein and the femoral vein and artery are used as vascular access. The venous cannula tips should be positioned at the border between the caval veins and the right atrium, comparable to VV-ECMO (Figures 5 and 1). VV-ECMO running with a bicaval dual-lumen cannula may also be upgraded to VAV cannulation, with the drainage lumen being connected to ECMO input and the return lumen to ECMO output. In principle, ECMO outflow is divided using a Y-connector, for one cannula returning blood toward the central aorta and one returning blood toward the right atrium (Figure 5). The flow in both cannulae, which of course also depends on cannula diameters, is balanced by using an adjustable clamp and monitored by a flow sensor (Figure 5). This is necessary, since the demand of arterialized blood flow on each return cannula varies from patient to patient and over time. Every change in flow balance will have an influence on preload, afterload, the watershed position, and oxygen saturations at the same time. Modifications of oxygenator and sweep gas settings will also influence oxygen saturation and carbon dioxide content in both reinfusion cannulae at the same time. Therefore, during VAV-ECMO support, repetitive echocardiography and continuous upper- and lower-body oxygenation surveillance are mandatory to assess right and left ventricular filling and function, respectively as well as tissue oxygenation. Respiratory support by VAV-cannulation is sufficient in most cases as it allows for lung protective ventilation, but hemodynamic support is lower compared to VA or VVA cannulation [54].
This is a special variant of VAV cannulation. It has not been validated in studies and is just described here for the purpose of completeness. While VAV-ECMO combines the features of VV and VA ECMO, VAPa ECMO intends to further support right heart failure during VAV-ECMO. For this purpose, the returning venous cannula is forwarded through the tricuspid valve, the right ventricle, and the pulmonary valve to the pulmonary artery (Figure 6). This has to be performed under angiographic (or transesophageal echocardiographic) guidance, and for this purpose a flexible 17 French cannula has to be used, as for VPa cannulation. The smaller inner diameter of that cannula intrinsically influences the flow balance of both return cannulae, which is further adjusted by a clamp and monitored by a flow sensor as with VAV-ECMO. Similar to VA and VPa cannulation, the draining cannula tip should be positioned in the mid right atrium to facilitate homogenous drainage of the upper and lower body.
\n
By VAPa-ECMO, the right heart is bypassed, and as such right-sided heart failure on VAV-ECMO or left-sided heart failure on VPa-ECMO can be bridged but requires a competent pulmonary valve. Again, it has to be noted that this type of ECMO is novel, as such experimental and has not been validated in clinical trials. An existing transfemoral venous ECMO cannulation does not allow for additional implantation of a microaxial right heart-assist device (Impella RP®, Abiomed). Thus, the combination of VA-ECMO and Impella RP® is not an option, and in contrast to VPa-ECMO, this approach would not offer oxygenation and decarboxylation of pulmonary blood.
\n
Figure 6.
Veno-arterio-pulmonary arterial ECMO (VAPa). VAPa-ECMO drains venous blood (blue) from the right atrium and returns balanced volumes blood after reoxygenation and decarboxylation (red) to the iliac artery toward the aorta and to the pulmonary artery. For this purpose, the ECMO outflow is divided by a Y-connector. Flow through the returning cannulae is balanced with an adjustable clamp and monitored with a separate flow sensor on the upper return cannula.
\n
\n
\n
\n
4. Summary
\n
VV and VA cannulation are the most common configurations of percutaneous ECMO support, serving to bridge severe respiratory and cardiac failure, respectively. VPa cannulation is a novel modification of VV ECMO to support respiratory failure complicated by right heart failure. Recently, triple cannulation ECMO has been introduced, either VVA cannulation for improved drainage or VAV cannulation for combined lung and heart failure. VAV may further be modified to VAPa cannulation, mainly for severe right heart failure during VAV-ECMO. Novel and triple cannulations expand the spectrum of ECMO in special clinical situations; however, such configurations are even more complex than standard ECMO and require most intense monitoring and awareness. Notwithstanding these promising developments, we need prospective controlled trials of standard and advanced ECMO configurations to unequivocally assess safety and efficacy and to identify predictors of initiation and weaning of mechanical support.
\n
Conflict of interest LCN and JB report no conflicts of interest related to this work.
\n
\n\n',keywords:"cardiogenic shock, heart failure, ECMO, extracorporeal circulation, mechanical circulatory support, triple cannulation",chapterPDFUrl:"https://cdn.intechopen.com/pdfs/51211.pdf",chapterXML:"https://mts.intechopen.com/source/xml/51211.xml",downloadPdfUrl:"/chapter/pdf-download/51211",previewPdfUrl:"/chapter/pdf-preview/51211",totalDownloads:4836,totalViews:1700,totalCrossrefCites:3,totalDimensionsCites:8,totalAltmetricsMentions:3,impactScore:6,impactScorePercentile:95,impactScoreQuartile:4,hasAltmetrics:1,dateSubmitted:"November 2nd 2015",dateReviewed:"March 31st 2016",datePrePublished:null,datePublished:"September 14th 2016",dateFinished:"June 16th 2016",readingETA:"0",abstract:"Extracorporeal membrane oxygenation (ECMO) has emerged as an invaluable tool for bridging severe isolated or combined failure of lung and heart. Due to massive technical improvements, the application of ECMO is growing fast. While historically ECMO was initiated and maintained by cardiac surgeons, in recent times interventional cardiologists and intensive care specialists increasingly run ECMO systems independently with great success. Percutaneous ECMO circuits are usually set up in a dual cannulation mode, either as veno-venous or as veno-arterial configuration. A novel advanced strategy is the cannulation of three large vessels (triple cannulation), resulting in veno-veno-arterial or veno-arterio-venous cannulation. Both veno-venous and veno-arterio-venous cannulation may further be upgraded to veno-pulmonary-arterial or veno-arterial-pulmonary arterial cannulation, respectively. Triple cannulation expands the field of ECMO application but substantially increases the complexity of ECMO circuits. In this chapter, we review percutaneous dual and triple cannulation strategies, featuring a recently proposed unifying nomenclature. This unequivocal code universally applies to both dual and triple cannulation strategies (VV, VPa, VA, VVA, VAV, VAPa). The technical evolution of ECMO is growing fast, but it has to be noted that current knowledge of ECMO support is mainly based on observation. Thus controlled trials are urgently needed to prospectively evaluate different ECMO modes.",reviewType:"peer-reviewed",bibtexUrl:"/chapter/bibtex/51211",risUrl:"/chapter/ris/51211",book:{id:"5202",slug:"extracorporeal-membrane-oxygenation-advances-in-therapy"},signatures:"L. Christian Napp and Johann Bauersachs",authors:[{id:"180959",title:"Dr.",name:"L. Christian",middleName:null,surname:"Napp",fullName:"L. Christian Napp",slug:"l.-christian-napp",email:"napp.christian@mh-hannover.de",position:null,profilePictureURL:"//cdnintech.com/web/frontend/www/assets/author.svg",institution:{name:"Hannover Medical School",institutionURL:null,country:{name:"Germany"}}},{id:"181634",title:"Prof.",name:"Johann",middleName:null,surname:"Bauersachs",fullName:"Johann Bauersachs",slug:"johann-bauersachs",email:"bauersachs.johann@mh-hannover.de",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. Dual cannulation ECMO",level:"1"},{id:"sec_2_2",title:"2.1. Veno-venous cannulation (VV)",level:"2"},{id:"sec_3_2",title:"2.2. Veno-pulmonary-arterial cannulation (VPa)",level:"2"},{id:"sec_4_2",title:"2.3. Veno-arterial cannulation (VA)",level:"2"},{id:"sec_6",title:"3. Triple cannulation",level:"1"},{id:"sec_6_2",title:"3.1. Veno-veno-arterial cannulation (VVA)",level:"2"},{id:"sec_7_2",title:"3.2. Veno-arterio-venous cannulation (VAV)",level:"2"},{id:"sec_8_2",title:"3.3. Veno-arterio-pulmonary-arterial cannulation (VAPa)",level:"2"},{id:"sec_10",title:"4. Summary",level:"1"}],chapterReferences:[{id:"B1",body:'\nHill JD, O’Brien TG, Murray JJ, Dontigny L, Bramson ML, Osborn JJ, et al. Prolonged extracorporeal oxygenation for acute post-traumatic respiratory failure (shock-lung syndrome). Use of the Bramson membrane lung. N Engl J Med. 1972;286(12):629–34.\n'},{id:"B2",body:'\nThiele H, Zeymer U, Neumann FJ, Ferenc M, Olbrich HG, Hausleiter J, et al. Intraaortic balloon support for myocardial infarction with cardiogenic shock. N Engl J Med. 2012;367(14):1287–96.\n'},{id:"B3",body:'\nZeymer U, Hochadel M, Hauptmann KE, Wiegand K, Schuhmacher B, Brachmann J, et al. Intra-aortic balloon pump in patients with acute myocardial infarction complicated by cardiogenic shock: results of the ALKK-PCI registry. 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Eur J Cardio-thorac Surg. 2012;41(6):1366–70.\n'},{id:"B39",body:'\nRousse N, Juthier F, Pincon C, Hysi I, Banfi C, Robin E, et al. ECMO as a bridge to decision: recovery, VAD, or heart transplantation? Int J Cardiol. 2015;187:620–7.\n'},{id:"B40",body:'\nTudorache I, Sommer W, Kuhn C, Wiesner O, Hadem J, Fuhner T, et al. Lung transplantation for severe pulmonary hypertension—awake extracorporeal membrane oxygenation for postoperative left ventricular remodelling. Transplantation. 2015;99(2):451–8.\n'},{id:"B41",body:'\nJaski BE, Ortiz B, Alla KR, Smith SC, Jr., Glaser D, Walsh C, et al. A 20-year experience with urgent percutaneous cardiopulmonary bypass for salvage of potential survivors of refractory cardiovascular collapse. J Thorac Cardiovasc Surg. 2010;139(3):753–7 e1–2.\n'},{id:"B42",body:'\nJung C, Janssen K, Kaluza M, Fuernau G, Poerner TC, Fritzenwanger M, Pfeifer R, Thiele H, Figulla HR. Outcome predictors in cardiopulmonary resuscitation facilitated by extracorporeal membrane oxygenation. Clin Res Cardiol. 2016 Mar;105(3):196-205.\n'},{id:"B43",body:'\nKagawa E, Dote K, Kato M, Sasaki S, Nakano Y, Kajikawa M, et al. Should we emergently revascularize occluded coronaries for cardiac arrest? Rapid-response extracorporeal membrane oxygenation and intra-arrest percutaneous coronary intervention. Circulation. 2012;126(13):1605–13.\n'},{id:"B44",body:'\nNapp LC, Brehm M, Kuhn C, Schafer A, Bauersachs J. Heart against veno-arterial ECMO: competition visualized. Int J Cardiol. 2015;187:164–5.\n'},{id:"B45",body:'\nBisdas T, Beutel G, Warnecke G, Hoeper MM, Kuehn C, Haverich A, et al. Vascular complications in patients undergoing femoral cannulation for extracorporeal membrane oxygenation support. Ann Thorac Surg. 2011;92(2):626–31.\n'},{id:"B46",body:'\nCheng A, Swartz MF, Massey HT. Impella to unload the left ventricle during peripheral extracorporeal membrane oxygenation. ASAIO J. 2013;59(5):533–6.\n'},{id:"B47",body:'\nChaparro SV, Badheka A, Marzouka GR, Tanawuttiwat T, Ahmed F, Sacher V, et al. Combined use of Impella left ventricular assist device and extracorporeal membrane oxygenation as a bridge to recovery in fulminant myocarditis. ASAIO J. 2012;58(3):285–7.\n'},{id:"B48",body:'\nKoeckert MS, Jorde UP, Naka Y, Moses JW, Takayama H. Impella LP 2.5 for left ventricular unloading during venoarterial extracorporeal membrane oxygenation support. J Card Surg. 2011;26(6):666–8.\n'},{id:"B49",body:'\nChoi JH, Kim SW, Kim YU, Kim SY, Kim KS, Joo SJ, et al. Application of veno-arterial-venous extracorporeal membrane oxygenation in differential hypoxia. Multidisciplin Respir Med. 2014;9(1):55.\n'},{id:"B50",body:'\nHou X, Yang X, Du Z, Xing J, Li H, Jiang C, et al. Superior vena cava drainage improves upper body oxygenation during veno-arterial extracorporeal membrane oxygenation in sheep. Crit Care. 2015;19:68.\n'},{id:"B51",body:'\nChung M, Shiloh AL, Carlese A. Monitoring of the adult patient on venoarterial extracorporeal membrane oxygenation. Sci World Jour. 2014;2014:393258.\n'},{id:"B52",body:'\nFord EG, Atkinson JB. Augmented venous access in the problematic ECMO patient: a case report. J Pediatr Surg. 1992;27(4):527–8.\n'},{id:"B53",body:'\nKustermann J, Gehrmann A, Kredel M, Wurmb T, Roewer N, Muellenbach RM. [Acute respiratory distress syndrome and septic cardiomyopathy: successful application of veno-venoarterial extracorporeal membrane oxygenation]. Der Anaesthesist. 2013;62(8):639–43.\n'},{id:"B54",body:'\nIus F, Sommer W, Tudorache I, Avsar M, Siemeni T, Salman J, et al. Veno-veno-arterial extracorporeal membrane oxygenation for respiratory failure with severe haemodynamic impairment: technique and early outcomes. Interact Cardiovasc Thorac Surg. 2015;20(6):761–7.\n'},{id:"B55",body:'\nMoravec R, Neitzel T, Stiller M, Hofmann B, Metz D, Bucher M, et al. First experiences with a combined usage of veno-arterial and veno-venous ECMO in therapy-refractory cardiogenic shock patients with cerebral hypoxemia. Perfusion. 2014;29(3):200–9.\n'},{id:"B56",body:'\nChung JC, Tsai PR, Chou NK, Chi NH, Wang SS, Ko WJ. Extracorporeal membrane oxygenation bridge to adult heart transplantation. Clin Transplant. 2010;24(3):375–80.\n'},{id:"B57",body:'\nKim KI, Lee WY, Kim HS, Jeong JH, Ko HH. Extracorporeal membrane oxygenation in near-drowning patients with cardiac or pulmonary failure. Scand J Trauma Resusc Emerg Med. 2014;22:77.\n'},{id:"B58",body:'\nMadershahian N, Wittwer T, Strauch J, Franke UF, Wippermann J, Kaluza M, et al. Application of ECMO in multitrauma patients with ARDS as rescue therapy. J Card Surg. 2007;22(3):180–4.\n'},{id:"B59",body:'\nBiscotti M, Lee A, Basner RC, Agerstrand C, Abrams D, Brodie D, et al. Hybrid configurations via percutaneous access for extracorporeal membrane oxygenation: a single-center experience. ASAIO J. 2014;60(6):635–42.\n'},{id:"B60",body:'\nStohr F, Emmert MY, Lachat ML, Stocker R, Maggiorini M, Falk V, et al. Extracorporeal membrane oxygenation for acute respiratory distress syndrome: is the configuration mode an important predictor for the outcome? Interact Cardiovasc Thorac Surg. 2011;12(5):676–80.\n'},{id:"B61",body:'\nLee JH, Park JH, Min HK, Seo GW, Song PS, Her C, et al. Veno-veno-arterial ECMO support for acute myocarditis combined with ARDS: a case report. Int J Artif Organs. 2016;38(12):667–70.\n'},{id:"B62",body:'\nJeon YJ, Byun JH, Hwang SW, Park JH, Lee JH. Successful application of veno-venoarterial extracorporeal membrane oxygenation for acute exacerbation of asthma followed by stress cardiomyopathy. Yonsei Med J. 2016;57(2):536–7.\n'}],footnotes:[],contributors:[{corresp:"yes",contributorFullName:"L. Christian Napp",address:"napp.christian@mh-hannover.de",affiliation:'
Cardiac Arrest Center, Department of Cardiology and Angiology, Hannover Medical School, Hannover, Germany
Cardiac Arrest Center, Department of Cardiology and Angiology, Hannover Medical School, Hannover, Germany
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1. Introduction
Water is the most ubiquitous substance on this planet and has probably received more scientific and technological attention than any other substance. Water clusters, in particular, the groups of water molecules held together by hydrogen bonds, have been the subject of a number of intense experimental and theoretical investigations for the past century due to their importance in chemistry [1], atmospheric chemistry [2], understanding cloud and ice formation, as well as a large number of physicochemical and biochemical processes [3]. The exploration of the structural and binding properties of water clusters is the first step to understand the properties of bulk water, the essence of life. The difficulty in obtaining a rigorous molecular scale description of the structure of liquid and solid water is mainly due to the constantly fluctuating hydrogen-bonding network therein. This cooperative hydrogen-bonding in water molecules gives rise to the fascinating arrays of anomalous properties. Also, the cooperativity in aggregates of water molecules is particularly important towards understanding the behavior of the liquid and ionic as well as molecular hydration.
A look at the available literature reveals several monographs as well as reviews [4, 5, 6, 7, 8, 9] providing detailed understanding of structures as well as binding, spectral and chemical properties of water and its related clusters. The following discussion comprises a brief review of earlier benchmarking studies on water clusters with a special reference to the structure, energetics and the spectra.
Almost six decades ago, Clementi and co-workers [10] performed benchmarking studies on the water clusters, (H2O)n, n = 2–8 within Hartree-Fock (HF) framework. The water dimer, the smallest member of the water cluster family has been studied extensively within experimental [11, 12, 13] as well as theoretical framework [9, 14, 15, 16, 17] (ΔE = 5.5 ± 0.7 kcal.mol−1 and Cs symmetry) since it forms a classical case of hydrogen bond.
According to several experimental [18, 19, 20, 21, 22] as well as theoretical studies, the energetically most favorable structure of the water trimer has been confirmed to be cyclic with C1 symmetry. This structure has one external hydrogen atoms on one side of the O-O-O plane and two hydrogen bonds on the other side of the plane. Also, each monomer in this case behaves as a donor as well as an acceptor. Several ab initio quantum chemical investigations [4, 6, 7, 14, 15, 16, 23, 24, 25, 26, 27] have advocated a cyclic, homodromic structure with S4 symmetry of Water tetramer, (H2O)4 which corresponds to the global minimum. The cyclic water tetramer has the free hydrogen atoms in alternate fashion above and below the plane of the O-O-O-O ring. This structure has also been observed in IR-studies of benzene-(H2O)4 and VRT spectra of (D2O)4 and (H2O)4 [28, 29]. Pentagonal rings of (H2O)5 are quite common in clathrate hydrates and in the solvation of hydrophobic groups of small molecules as well as in proteins and in DNA molecules.
Interestingly, the most stable structure for the pentamer follows the puckered cyclic ring pattern [1, 14, 30, 31, 32] whereas the ab initio studies [4, 6, 15, 16, 23, 24, 25, 26, 27] also predicted such a ring structure. Wales [33] pointed out the existence of different ring structures that can be interconverted through low energy barrier pathways consisting of the flipping of hydrogen atoms and bifurcation mechanisms.
The hexamer of water, (H2O)6 shows a transition from cyclic to three-dimensional geometries, and could be yet another cluster which has been studied extensively by theory [4, 6, 15, 16, 24, 25, 26, 27, 34] and experiments [22, 35, 36]. Several studies [4, 6, 15, 16, 22, 24, 25, 26, 27, 34, 35, 36] have demonstrated that a large number of alternative three-dimensional structures, such as chair, boat, book, jaws, ring and cage, are likely to be of comparable energies. The study of C6H6…(H2O)6 by Pribble and Zwier [35] could be considered as the first experimental evidence for the cage structure. Later on, Liu et al. [36, 37] also have verified the cage structure of isolated water hexamer through their FIR-VRT spectroscopy. Zero-point vibrational energy (ZPE) seems to play an important role in deciding the preferred geometry of the hexamer. In a recent studies due to Bates and Tshumper [38] proposed that the prism structure is marginally by 0.06 kcal.mol-1 and 0.25 kcal.mol−1 at MP2/CBS and CCSD(T)/CBS corrected for zero-point vibrational energy (ZPE) respectively.
Size-specific IR spectra of benzene-(H2O)7 clusters [35] suggest a compact noncyclic structure for (H2O)7 whereas IR-UV and UV–UV double resonance spectra of jet-cooled phenol-(H2O)7 clusters supported a cuboid structure for the heptamer, with one corner being occupied by the phenolic oxygen atom [39]. The vibrational spectrum of pure (H2O)7 [40] indicate the existence of two isomers derived from the S4 octamer cube by the removal of either a double-donor or a double-acceptor water molecule.
Extensive ab initio calculations [4, 10, 16, 41, 42, 43, 44, 45, 46, 47] suggest that, at low temperatures, (H2O)8 would stabilize into a cube with D2d or S4 symmetry and that, at higher temperatures, entropy considerations could favor the other geometries. Experiments involving pure water clusters [48] as well as hydrated molecules, such as and phenol-(H2O)8, [39] and C6H6-(H2O)8 [49] also support the cubic structure of (H2O)8. Maeda and Ohno [30] explored 164 local minima of (H2O)8 employing MP2/6-311++G(3df,2p)//B3LYP/6-311 + G** level. They have observed that the D2d isomer was energetically most stable than the S4 isomer of (H2O)8. Thus, it may be seen that the smaller water clusters, (H2O)n, n < 8 have been subject of intense investigation within theoretical framework.
Several possible conformers of various water clusters, (H2O)n, up to nonamer were explored employing continuum solvation model by Malloum and Conradie [31]. They used MN15 DFT framework [32] with 6-31++G(d,p) basis set. According to this study the structures of (H2O)n in continuum solvation (IEF-PCM) framework qualitatively similar to their gas phase counterpart. However, the hydrogen bonds show elongation in continuum solvent. The authors also suggested the effectiveness of MN15/6-31++G(d,p) density functional theory model chemistry for studying water clusters Jensen et al. [50] explored 44 possible structures of water nonamer using extensive HF calculations using the 6-311G(d) and 6-311G(d,p) basis sets. It was observed that the energetically favorable structure of water nonamer consist of stacked pair of cyclic water tetramer and pentamer which could be thought of as an extended cube. The computational predictions are in qualitative agreement with the available experimental result [51].
About a decade ago, Shields and coworkers [52] performed a detailed investigations on (H2O)n, n = 2–10; employing a combined molecular dynamics and quantum mechanical framework. The focus of the work was on the structures and energetics of water heptamer, nonamer and decamer structures. They observed that the 30 conformers of (H2O)10 spanned within the short range of 2 kcal.mol−1 of Gibb’s free energy computed at 298 K. They used least-squares fitting based extrapolation and a new approach (MP2/CBS-e) incorporating counterpoise (CP) correction to basis set superposition error. The O-H stretch spectra [51, 53] of (H2O)10 seem to support a butterfly structure and not a fused cage.
For larger clusters viz. (H2O)n, n > 8 there exist some notable computational studies [4, 5, 6, 8, 16, 31, 54, 55, 56, 57, 58, 59] with employing different levels of theory including the Gold-Standard CCSD(T) level of theory in conjugation with complete basis set (CBS) extrapolation for some structurally important prototype clusters. Todorova and coworkers on the basis of a detailed study involving modified B3LYP, X3LYP, and PBE0 functionals concluded that the modified functionals show better agreement with the experimental structures (in terms of radial distribution function) and dynamics (in terms of self-diffusion constant) properties of liquid water.
Lee and coworkers [60] studied (H2O)11 (undecamer) and (H2O)12 (dodecamer) employing Møller–Plesset second order perturbation theory (MP2) with TZ2P++ basis set. The undecamer structure is though as a combination of cyclic (H2O)5 and (H2O)6 with 16 hydrogen bonds. Similar structure for (H2O)11 has been confirmed by Bulusu et al. [61] in their study at B3LYP/6-311+G(d,p) level. They also extended their study for (H2O)13. In case of (H2O)12, the isomer arising from stacking of three cyclic tetramers with 20 hydrogen bonds and patterns (D2d)2 or (D2d)(S4) or (S4)2 are energetically favorable conformers [4, 46] on potential energy surface. There also exists another low-lying conformer comprising two fused hexameric units held together by 18 hydrogen bonds. The (H2O)13 structure as confirmed by Bulusu et al. [61] is composed of an addition of isolated water molecule to the (H2O)12 cluster with cuboid conformation.
CCSD(T) level study on dipole polarizability of water clusters upto (H2O)12 has been reported by Hammond et al. [62]. This study also involve performance assessment of six density functionals namely. PBE, PBE0, B3LYP, BLYP, X3LYP and PW91. The authors concluded that the density functional PBE0 with aug-cc-pVDZ yield better agreement with the results from CCSD(T) level of theory than the other density functionals.
In a benchmarking study, Bryantsev and coworkers [16] investigated some structurally important neutral and charged water clusters viz. (H2O)n, n = 2–8, and 20, H3O+(H2O)n, n = 1–6, and OH-(H2O)n, n = 1–6. They employed B3LYP, X3LYP, M06, M06-L and M06-2X density functionals as well as Møller-Plesset perturbation theory (MP2) and coupled-cluster theory with single, double, and perturbative triple excitations CCSD(T) levels of theory with various extended basis sets. The basis sets employed were aug-cc-pVnZ, where n = 2, 3, 4 and 5. It was concluded that Minnesota density functionals namely M06 and M06-L used with aug-cc-pV5Z basis set yield vary small mean unsigned error (MUE) of ∼0.73–0.84 kcal.mol−1. However, these methods are computationally very expensive even for medium-sized water clusters. In a detailed benchmarking investigation on (H2O)16 and (H2O)17, Leverentz and coworkers [54] employed 61 levels of density functionals, 12 computational methods combining DFT with molecular mechanics (MM) damped dispersion (DF-MM), seven semiempirical methods, as well as semiempirical methods with MM- damped dispersion. The results from their study were compared with those from CCSD(T)/aug-cc-pVTZ level of theory [63]. They advocated that the density functionals viz. M06-2X, M05-2X, ωB97X-D, SCC-DFTB-g are good for binding energies.
A generalized energy-based fragmentation (GEBF) approach was used by Wang and Li [64] to compute the interaction energies of (H2O)20 conformers at explicitly correlated version of coupled-clusters with singles, doubles and triple excitation (CCSD(T)-F12) level of theory. They have also computed interaction energies of these conformers using 32 different levels of DFT-framework. Based on the detailed investigation it was concluded that the functionals ωB97X-D and M05-2X functional show good agreement in absence of empirical dispersion correction. Also, the functionals including the empirical dispersion corrections viz. LC-ωPBE-D3 and B97-D show very close agreement with the CCSDT results. The same approach was employed by Yuan and coworkers [65] to investigate relative energies of large water clusters namely (H2O)n, n = 32, and 64.The energies computed with GEBF method were compared with CCSD(T) and MP2-levels of theories combined with CBS-limit. It was concluded that the popular functionals viz. B3LYP, PBE0, and DFTB3 do not yield accurate energies whereas the functionals viz. LC-ωPBE-D3 and ωB97X-D yield better agreement of relative energies when compared with CCSD(T)/CBS-level of theory. They advocated use of at-least aug-cc-pVTZ basis set for computational studies on water clusters as well as clusters in aqueous solutions.
Mallhoun et al. [8] on performed a careful study of (H2O)n, n = 2–30 employing the M06-2X functional with aug-cc-pVTZ basis set. They observed that the cage structures are energetically more dominating as compared to the stacked structures comprising tetrameric and pentameric units for (H2O)n, where n = 26–30. The computed relative energies of their study are in good agreement with the earlier results with CCSD(T)/CBS level of theory. On the basis of their results, it was concluded that performance of the density functional when compared with CCSD(T)/CBS in the increasing order is: MN15 [32], ωB97X-D, M06-2X and APFD. The density functional, MN15 from Truhlar and coworkers outperforms all other density functionals.
Thus, it may be seen from above discussion that a study comprising a short review of benchmarking studies on structures, and energetics of water clusters, (H2O)n is warranted. The present work also involves an unbiased assessment of some well-known density functionals for small prototype water clusters, as well as the understanding of basic building blocks for building bigger clusters.
2. Computational methodology
2.1 Benchmarking of the DFT framework
In order to benchmark the density functionals, the present work involves use of two ab initio theories, namely Hartree-Fock (HF), Moller-Plesset second order perturbation theory (MP2) and eleven different density functionals, viz. B3LYP [66, 67, 68], B3PW91, BHandHLyp, BLYP, PBE0, M06 [69, 70], M06-2X [69, 70], M06-L [69, 70], τ-HCTHHyb [71], ωB97X [72], AND ωB97X-D [73]. These methods were used in combination with a variety of basis sets viz. 6-31G(d,p), 6-311++G(d,p), 6-311++G(2d,2p), aug-cc-pVDZ, aug1-cc-pVTZ (aug-cc-pVTZ on Oxygen atoms and cc-pVTZ on Hydrogen atoms), aug-cc-pVTZ as well as def2-TZVP for benchmarking the density functionals. Thus, the benchmarking of smaller clusters was done with 91 different model chemistries against the Gold-standard method, coupled-cluster theory with singles, doubles and triples excitation (CCSD(T)/aug-cc-pVQZ). The water clusters, (H2O)2 and (H2O)3 and the isolated water molecules were selected for benchmarking the interaction energy and structural parameters.
2.2 Structure generation
The prototype structures viz. isolated water molecule, water dimer and trimer were selected for this benchmarking. The initial structures of the energetically favorable water clusters, (H2O)n were taken from the earlier benchmarking studies which are based on the supermolecular approach [4, 14, 27, 62]. These structures were subjected to further geometry optimization within the judiciously shortlisted DFT-framework.
2.3 Computational framework
Initial optimization of all the structures at Hartree-Fock (HF), and Moller Plesset second order perturbation theory (MP2) level with computationally decent and manageable basis set, 6-31G(d,p) was performed employing Gaussian 09 [74] and GAMESS [75]. For standardization of the results, the geometry optimization, vibrational frequency computations were carried out using Gaussian 09 suite of program with default options. However, for all the density functional theory calculations the integration grid specified was an ultrafine pruned grid with 99 radial shells and 590 angular points per shell as defined in the Gaussian 09 suite [74].
3. Results and discussion
The present work embarks on providing an extensive overview of notable investigations on water clusters, (H2O)n within quantum chemical as well as density functional theory framework. The results of present work are summarized below.
Selection of an appropriate computational framework which is also known as model chemistry (that is a combination of a computational theory and a basis set) for a given problem is an extremely tough task due to availability of wide range of methods and variety of basis sets. The same fact is evident in the Introduction section that outlines a wide range of computational methodologies including DFT framework employed for water clusters.
In order to understand the trends in energetics and structures, some structurally important prototype clusters, viz. (H2O)n, n = 1–6, 8, 20 were selected for which some data at high-levels of theory is available. Also, for benchmarking of density functionals the smaller clusters viz. (H2O)2, and (H2O)3 were studied employing 91 model chemistries (as mentioned in the Methodology Section) against the Gold-standard method, coupled-cluster theory with singles, doubles and triples excitation (CCSD(T)/aug-cc-pVTZ) [16]. The various (H2O)n clusters considered for reviewing are depicted in Figure 1. The details of interaction energy data compiled from the present investigation as well as other notable studies is compiled in Table 1. The mean unsigned errors for structural parameters viz. bond lengths, bond angle as well as energetics of (H2O)2 and (H2O)3 are presented in Tables 2–4 respectively. The energies for larger clusters were adapted from other references as mentioned in the respective Tables. It may be seen from the Table 1 that all the computational model chemistries involve an extensive aug-cc-pVTZ basis set that make use of 92 basis functions per water molecule. Thus, as an example studying a water clusters (H2O)30 would require 2760 basis functions, which makes the exploring and scanning of several energetically favorable conformers, rather an arduous task.
Figure 1.
Schematic representation of B3LYP/6-311++G(2d,2p) optimized structures of (H2O)n, n = 2–6. Data derived from ref. [16]. Oxygen atoms are denoted by Red spheres, Hydrogen atoms by White-Grey color. Dotted lines represent hydrogen bonds.
Clusters
Str. Code
nH
ΔE1
ΔE2
ΔE3
ΔE4
ΔE5
ΔE6
ΔE7
ΔE8
ΔE9
ΔE10
ΔE11
(H2O)2
—
1
−5.50
−7.50
−4.92
−5.37
−4.57
−4.95
−4.74
−5.17
−4.79
−4.98
−5.01
(H2O)3
—
3
−17.10
−25.00
−15.34
−16.49
−14.35
−15.45
−15.90
−17.03
−16.09
−15.8
−15.80
(H2O)4
—
4
−29.10
−41.70
−27.42
−28.85
−26.05
−27.76
−27.22
−28.76
−27.33
−27.6
−27.40
(H2O)5
—
5
−37.70
−53.30
−36.14
−37.86
−34.55
−36.76
−35.08
−37.32
−35.04
−36.3
−35.90
(H2O)6
Prism
9
−49.60
−72.00
−44.27
−48.59
−41.14
−44.33
−47.31
−50.04
−47.82
−45.9
−46.00
Cage
8
−48.60
−70.70
−42.80
−48.34
−44.08
−44.60
−46.85
−49.43
−47.20
−45.8
−45.80
Book
7
−47.75
−68.60
—
—
−44.84
−45.49
−44.94
−47.62
−45.09
−45.6
−45.30
Ring
6
−46.58
−64.89
—
—
−44.63
−45.51
−43.08
−46.11
−43.36
−44.8
−44.30
(H2O)8
8A
12
−76.01
−110.64
−70.37
−68.28
−71.00
−73.63
−77.34
−74.54
−72.70
−72.60
8B
12
−75.89
−106.96
−70.37
−66.24
−70.96
−73.62
−77.34
−74.52
−72.70
(H2O)20
20A
36
−216.28
−184.10
−198.02
−211.80
−221.16
−212.56
−212.60
20B
34
−216.04
−188.85
−202.56
−206.03
−223.71
−209.16
−217.40
20C
35
−213.71
−185.75
−199.59
−207.72
−220.80
−210.96
−215.00
20D
33
−202.49
−185.75
−198.14
−192.76
−200.63
−187.60
−200.10
20E
30
−187.17
Table 1.
Comparison of interaction energies (in kcal.mol−1) for (H2O)n, n = 2–6, with various model chemistries. (Refer text for details).
ΔE1: ΔE at RHF/6-31G(d,p) level (Present work and Ref. [4]).
ΔE2: ΔE at B3LYP/6-31G(d,p) level (Present work and Ref. [4]).
ΔE3: ΔE at B3LYP/6-311++G(2d,2p) level (Present work and Ref. [4]).
ΔE4: ΔE at MP2/6-311++G(2d,2p) level (Present work and Ref. [4]).
Mean unsigned errors (MUE) of interaction energies (in kcal/Mol), computed for (H2O)2 and (H2O)3 using various model chemistries. The reference energies were taken at CCSD(T)/aug-cc-pVQZ level (ref. [14, 26]).
B3LYP
B3PW91
BHandHLYP
BLYP
HF
M06
M06-2X
M06-L
6-31G(d,p)
0.007
0.008
0.011
0.022
0.035
0.010
0.017
0.004
6-311++G(d,p)
0.005
0.003
0.013
0.017
0.042
0.009
0.010
0.006
6-311++G(2d,2p)
0.008
0.006
0.006
0.025
0.054
0.002
0.003
0.003
aug-cc-pVDZ
0.008
0.006
0.007
0.025
0.051
0.003
0.003
0.007
aug-cc-pVTZ
0.009
0.008
0.006
0.023
0.055
0.007
0.002
0.003
aug-cc-pVTZ-1
0.009
0.008
0.007
0.023
0.056
0.003
0.001
0.002
def2-TZVP
0.006
0.006
0.008
0.023
0.048
0.004
0.002
0.005
MP2
PBE0
τ-HCTHHYB
ωB97X
ωB97X-D
6-31G(d,p)
0.126
0.014
0.014
0.012
0.006
6-311++G(d,p)
0.004
0.012
0.012
0.014
0.010
6-311++G(2d,2p)
0.005
0.005
0.006
0.007
0.003
aug-cc-pVDZ
0.011
0.009
0.011
0.010
0.006
aug-cc-pVTZ
0.005
0.007
0.008
0.008
0.003
aug-cc-pVTZ-1
0.006
0.005
0.005
0.007
0.002
def2-TZVP
0.005
0.008
0.007
0.003
0.007
Table 3.
Mean unsigned errors (MUE) for bond lengths (in) computed for (H2O)2 and (H2O)3 using various model chemistries. The reference structural parameters were taken from the experimental data (ref. [76]).
B3LYP
B3PW91
BHandHLYP
BLYP
HF
M06
M06-2X
M06-L
6-31G(d,p)
3.31
2.35
2.06
5.07
1.30
3.74
2.84
3.45
6-311++G(d,p)
1.64
1.48
2.36
1.04
3.71
1.72
1.58
1.25
6-311++G(2d,2p)
0.71
0.70
1.27
0.36
2.06
0.73
1.27
0.49
aug-cc-pVDZ
0.41
0.38
1.11
0.35
2.22
1.01
0.73
0.69
aug-cc-pVTZ
0.67
0.57
0.98
0.55
2.06
0.97
0.68
0.43
aug-cc-pVTZ-1
0.79
0.60
1.48
0.40
2.67
0.65
0.44
0.66
def2-TZVP
1.20
1.17
2.00
0.38
3.24
1.55
0.49
0.24
MP2
PBE0
τ-HCTHHYB
ωB97X
ωB97X-D
6-31G(d,p)
2.66
3.01
2.94
3.30
2.79
6-311++G(d,p)
2.49
1.41
1.43
1.48
1.61
6-311++G(2d,2p)
1.21
0.32
0.32
0.72
0.50
aug-cc-pVDZ
0.37
0.14
0.22
0.36
0.43
aug-cc-pVTZ
0.46
0.31
0.38
0.42
0.35
aug-cc-pVTZ-1
0.35
0.47
0.54
0.48
0.42
def2-TZVP
0.81
0.95
1.04
1.19
1.21
Table 4.
Mean unsigned errors (MUE) for bond angles (in degrees) computed for (H2O)2 and (H2O)3 using various model chemistries. The reference structural parameters were taken from the experimental data (ref. [76]).
In order to explore a convenient alternative to a computationally demanding, aug-cc-pVTZ basis set, a truncated version of aug-cc-pVTZ basis set was employed which involve the use of aug-cc-pVTZ basis set on Oxygen atoms and cc-pVTZ basis set on Hydrogen atoms. This exercise reduces the number of basis functions per water molecule to 74.
It is clear from Tables 1–4 that the decent basis set, viz. 6-31G(d,p) is good only for the initial structure optimization for larger clusters. Though the MUE for interaction energies for various quantum chemical and DFT framework are large the overall trends and structures show qualitative trends similar to the other extended basis sets.
Taking a cue from the earlier studies [16, 54, 77] as well as the basic computational insights from the present investigation it may be concluded that the density functional theory in combination with appropriate basis sets can predict interaction energies at par or even with better accuracy when compared with MP2-level of theory. On the basis of review of earlier studies and present work, the density functionals recommended to study water clusters are: MN15 [16, 54, 77], ωB97X-D, M06, M06-L, M06-2X and the broad applicability density functional, viz. PBE0. The recommended basis set should be triple zeta-quality viz. aug-cc-pVTZ, aug1-ccp-VTZ and def2-TZVP. A comparison of the interaction energy of (H2O)2 computed with various model chemistries is given in Table 5.
It is clear from the Table 5 that the truncated basis set, viz. aug1-cc-pVTZ yield interaction energies that are at par with its parent basis set viz. aug-cc-pVTZ. However, the reduction in number of basis functions results in boosting the speed of computation by a factor of ∼2.0 or more for the geometry optimization as well as vibrational frequency computations of water trimer (H2O)3. This is expected to boost-up further for larger clusters. Thus, aug1-cc-pVTZ basis set is recommended for DFT-study on water clusters.
The vibrational frequency analysis of smaller clusters viz. (H2O)n, where n = 1–4 show shift as well as splitting of vibrational infra-red)IR) frequencies with successive addition of water molecules. The H-O-H bending frequency shows blue-shifts whereas stretching frequencies (symmetric and asymmetric stretching) show red-shift with successive addition of water molecules. This feature is akin to the earlier studies [4, 51, 78]. The vibrational frequency analysis for smaller clusters upto tetramer performed with PBE0/aug1-cc-pVTZ model chemistry is given in Table 6. Also, the successive addition is associated with increase in the spectral intensity. The increase in spectral intensity is an indication of charge separation which may be seen in terms of increase in number of hydrogen (denoted by nH in Table 1) with addition of water molecule to the given cluster.
Vibrational frequencies (in cm−1) computed at PBE0/aug1-cc-pVTZ optimized geometries for (H2O)n, n = 2, 3, and 4: Results for water monomer included for comparison. Values in the parentheses indicate intensities.
Degenerate (Doublet).
The review of the present literature also reveals that the energetic stability of smaller clusters (H2O)n with n ≤ 10 are predominantly dependent on the total number of hydrogen bonds (HBs) in the given cluster. These hydrogen bonds are the manifestation of donor-acceptor (da) arrangement of water molecules. In case of two dimensional structures the (H2O)n clusters with maximum number of donor-acceptor type of hydrogen bonds are energetically more favorable. Hence, the cyclic oligomers up to pentameric water clusters are energetically more favorable than their acyclic or linear chain counterparts. Also, these cyclic structures of tetramer, pentamer and hexamer form the basic building blocks for the energetically favorable larger clusters viz. (H2O)n, for n = 12, 15, 16, 20, 24, 25, 30 and so on. The hexameric ring even though energetically unfavorable as compared to prism and cage hexamers also forms the basic building blocks of higher clusters viz. (H2O)n, n = 12, 18, 20, 24, 30 and so on.
As concluded by the earlier studies [4], that one can anticipate several structures for a given water cluster (H2O)n, by changing the hydrogen bonding sequence. Hence, the number of possible energetically favorable isomers increase very fast with increase in the value of n. Considering all such isomers in a single study is beyond the scope of a single study.
4. Conclusions
The present short review on investigation of water clusters employing DFT-framework delineates the strength of DFT to study water clusters accurately and efficiently. The salient features of the present work are summarized as follows.
DFT in conjugation with appropriate triple zeta basis set can yield very accurate estimation of interaction energies and structures of water clusters. The results are at par with MP2/CBS or even CCSD(T)/CBS level of theory. The recommended density functionals for studying water clusters are MN15 [16, 54, 77], ωB97X-D, M06, M06-L, M06-2X and PBE0 where the recommended basis sets is aug-cc-pVTZ. The truncated basis set aug1-cc-pVTZ can also yield better agreement of interaction energies when compared with MP2/CBS and CCSD(T)/ CBS levels of theory. Hence, it is recommended for studying the larger clusters as well as lowering the computational exhaustiveness of the calculations. The cyclic structures of tetramer, pentamer and hexamer are the basic building blocks of larger clusters.
The performance of DFT in studying water clusters is indeed encouraging. It is expected that the initial guidelines from the present short-review can be gainfully employed to investigate larger water clusters and assessment of additional density functionals.
The investigations combined with the novel approaches like molecular tailoring approach will enable in obtaining the better understanding and accurate prediction of interaction energies within DFT-framework. Such studies are underway and will be undertaken in an independent venture.
Acknowledgments
The author thanks Professor Libero J. Bartolotti (East Carolina University, Greenville, NC, USA) for his constant encouragement and computational support. He also thanks Professor Donald G. Truhlar (University of Minnesota, Minneapolis, MN) and Professor Rajeev K. Pathak (S. P. Pune University, Pune, India) for various discussions and most valuable suggestions during the course of this work.
This work is dedicated to the memory of author’s father Dr. D. A. Kulkarni.
\n',keywords:"hydrogen bonding, water clusters, ab initio, quantum chemistry, density functional theory",chapterPDFUrl:"https://cdn.intechopen.com/pdfs/78580.pdf",chapterXML:"https://mts.intechopen.com/source/xml/78580.xml",downloadPdfUrl:"/chapter/pdf-download/78580",previewPdfUrl:"/chapter/pdf-preview/78580",totalDownloads:111,totalViews:0,totalCrossrefCites:1,dateSubmitted:"August 8th 2021",dateReviewed:"August 17th 2021",datePrePublished:"September 13th 2021",datePublished:"May 18th 2022",dateFinished:"September 13th 2021",readingETA:"0",abstract:"Extensive density functional theory (DFT) studies have been compiled and additional investigation has been performed for several energetically favorable conformers of hydrogen bonded water clusters. The focus here is not to merely reviewing the literature on DFT investigations on water clusters but to understand the basic building blocks, structural patterns and trends in the energetics of the clusters during the cluster growth. The successive addition of water molecules to these clusters alters the hydrogen bonding pattern, that leads to modification in overall cluster geometry which is also reflected in the vibrational frequency shifts in simulated vibrational infra-red (IR) spectra.",reviewType:"peer-reviewed",bibtexUrl:"/chapter/bibtex/78580",risUrl:"/chapter/ris/78580",signatures:"Anant D. Kulkarni",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:"416929",title:"Assistant Prof.",name:"Dr. Anant D.",middleName:null,surname:"Kulkarni",fullName:"Dr. Anant D. Kulkarni",slug:"dr.-anant-d.-kulkarni",email:"anantkul@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. Computational methodology",level:"1"},{id:"sec_2_2",title:"2.1 Benchmarking of the DFT framework",level:"2"},{id:"sec_3_2",title:"2.2 Structure generation",level:"2"},{id:"sec_4_2",title:"2.3 Computational framework",level:"2"},{id:"sec_6",title:"3. Results and discussion",level:"1"},{id:"sec_7",title:"4. Conclusions",level:"1"},{id:"sec_8",title:"Acknowledgments",level:"1"}],chapterReferences:[{id:"B1",body:'Pauling L. The Structure and Entropy of Ice and of Other Crystals with Some Randomness of Atomic Arrangement. J. Am. Chem. Soc. 1935;57(12):2680-2684.'},{id:"B2",body:'Buszek RJ, Francisco JS, Anglada JM. Water effects on atmospheric reactions. Int Rev Phys Chem. 2011;30(3):335-369.'},{id:"B3",body:'Ball P. 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At a first step, ERS and Envisat data stacks are processed using COS software developed by the company SARMAP. Various features related to amplitude and phase as well as to their changes are then extracted from images of the same sensor. Combinations of the features extracted from one image, from several images of one sensor as well as from different sensors are performed to derive robust indicators of potential human-related changes. Finally, possibilities of exploiting and integrating other types of information sources such as various reports, maps, historical or agricultural data, etc. in the combination process are analyzed to improve the obtained results. The outcomes are used to evaluate the potential of this method applied to Sentinel-1 images.",book:{id:"4818",slug:"mine-action-the-research-experience-of-the-royal-military-academy-of-belgium",title:"Mine Action",fullTitle:"Mine Action - The Research Experience of the Royal Military Academy of Belgium"},signatures:"Damien Closson and Nada Milisavljevic",authors:[{id:"13897",title:"Dr.",name:"Damien",middleName:null,surname:"Closson",slug:"damien-closson",fullName:"Damien Closson"}]},{id:"55272",doi:"10.5772/67007",title:"Ground‐Penetrating Radar for Close‐in Mine Detection",slug:"ground-penetrating-radar-for-close-in-mine-detection",totalDownloads:2876,totalCrossrefCites:3,totalDimensionsCites:4,abstract:"In this chapter, two of the major challenges in the application of ground‐penetrating radar in humanitarian demining operations are addressed: (i) development and testing of affordable and practical ground penetrating radar (GPR)‐based systems, which can be used off‐ground and (ii) development of robust signal processing techniques for landmines detection and identification. Different approaches developed at the Royal Military Academy in order to demonstrate the possibility of enhancing close‐range landmine detection and identification using ground‐penetrating radar under laboratory and outdoor conditions are summarized here. Data acquired using different affordable and practical GPR‐based systems are used to validate a number of promising developments in signal processing techniques for target detection and identification. The proposed approaches have been validated with success in laboratory and outdoor conditions and for different scenarios, including antipersonnel, low‐metal content landmines, improvised explosive devices and real mine‐affected soils.",book:{id:"4818",slug:"mine-action-the-research-experience-of-the-royal-military-academy-of-belgium",title:"Mine Action",fullTitle:"Mine Action - The Research Experience of the Royal Military Academy of Belgium"},signatures:"Olga Lucia Lopera Tellez and Bart Scheers",authors:[{id:"176830",title:"Dr.",name:"Olga",middleName:"Lucia",surname:"Lopera Tellez",slug:"olga-lopera-tellez",fullName:"Olga Lopera Tellez"}]},{id:"55688",doi:"10.5772/66994",title:"The Special Case of Sea Mines",slug:"the-special-case-of-sea-mines",totalDownloads:2223,totalCrossrefCites:1,totalDimensionsCites:4,abstract:"In this chapter, work carried out at the Royal Military Academy regarding sea mines and mine countermeasures is summarized. Three sensors used for the detection and identification of sea mines are studied here: sonar, gradiometer and infrared camera. These sensors can be applied to detect different types of sea mines. Some signal and image processing techniques developed to extract relevant information for the detection of underwater objects are presented in this chapter. These techniques are validated using data collected in the frame of different European and NATO projects.",book:{id:"4818",slug:"mine-action-the-research-experience-of-the-royal-military-academy-of-belgium",title:"Mine Action",fullTitle:"Mine Action - The Research Experience of the Royal Military Academy of Belgium"},signatures:"Olga Lucia Lopera Tellez, Alexander Borghgraef and Eric Mersch",authors:[{id:"176830",title:"Dr.",name:"Olga",middleName:"Lucia",surname:"Lopera Tellez",slug:"olga-lopera-tellez",fullName:"Olga Lopera Tellez"}]},{id:"55000",doi:"10.5772/66691",title:"Remote Sensing for Non‐Technical Survey",slug:"remote-sensing-for-non-technical-survey",totalDownloads:1526,totalCrossrefCites:3,totalDimensionsCites:4,abstract:"This chapter describes the research activities of the Royal Military Academy on remote sensing applied to mine action. Remote sensing can be used to detect specific features that could lead to the suspicion of the presence, or absence, of mines. Work on the automatic detection of trenches and craters is presented here. Land cover can be extracted and is quite useful to help mine action. We present here a classification method based on Gabor filters. The relief of a region helps analysts to understand where mines could have been laid. Methods to be a digital terrain model from a digital surface model are explained. The special case of multi‐spectral classification is also addressed in this chapter. Discussion about data fusion is also given. Hyper‐spectral data are also addressed with a change detection method. Synthetic aperture radar data and its fusion with optical data have been studied. Radar interferometry and polarimetry are also addressed.",book:{id:"4818",slug:"mine-action-the-research-experience-of-the-royal-military-academy-of-belgium",title:"Mine Action",fullTitle:"Mine Action - The Research Experience of the Royal Military Academy of Belgium"},signatures:"Yann Yvinec, Nada Milisavljevic, Charles Beumier, Idrissa\nMahamadou, Dirk Borghys, Michal Shimoni and Vinciane Lacroix",authors:[{id:"133433",title:"Dr.",name:"Yann",middleName:null,surname:"Yvinec",slug:"yann-yvinec",fullName:"Yann Yvinec"}]},{id:"54115",doi:"10.5772/65784",title:"Positioning System for a Hand-Held Mine Detector",slug:"positioning-system-for-a-hand-held-mine-detector",totalDownloads:1220,totalCrossrefCites:1,totalDimensionsCites:1,abstract:"Humanitarian mine clearance aims at reducing the nuisance of regions infected by explosive devices. These devices need to be detected with a high rate of success while keeping a low false alarm rate to reduce time losses and personnel’s fatigue. This chapter describes a positioning system developed to track hand-held detector movements in the context of close-range mine detection. With such a system, the signals captured by the detector over time can be used to build two- or three-dimensional data. The objects possibly present in the data can then be visually appreciated by an operator to detect specific features such as shape or size or known signatures. The positioning system developed in the framework of the HOPE European project requires only a camera and an extra bar. It adds few constraints to current mine clearance procedures and requires limited additional hardware. The software developed for calibration and continuous acquisition of the position is described, and evaluation results are presented.",book:{id:"4818",slug:"mine-action-the-research-experience-of-the-royal-military-academy-of-belgium",title:"Mine Action",fullTitle:"Mine Action - The Research Experience of the Royal Military Academy of Belgium"},signatures:"Charles Beumier and Yann Yvinec",authors:[{id:"133433",title:"Dr.",name:"Yann",middleName:null,surname:"Yvinec",slug:"yann-yvinec",fullName:"Yann Yvinec"}]}],mostDownloadedChaptersLast30Days:[{id:"55272",title:"Ground‐Penetrating Radar for Close‐in Mine Detection",slug:"ground-penetrating-radar-for-close-in-mine-detection",totalDownloads:2876,totalCrossrefCites:3,totalDimensionsCites:4,abstract:"In this chapter, two of the major challenges in the application of ground‐penetrating radar in humanitarian demining operations are addressed: (i) development and testing of affordable and practical ground penetrating radar (GPR)‐based systems, which can be used off‐ground and (ii) development of robust signal processing techniques for landmines detection and identification. Different approaches developed at the Royal Military Academy in order to demonstrate the possibility of enhancing close‐range landmine detection and identification using ground‐penetrating radar under laboratory and outdoor conditions are summarized here. Data acquired using different affordable and practical GPR‐based systems are used to validate a number of promising developments in signal processing techniques for target detection and identification. The proposed approaches have been validated with success in laboratory and outdoor conditions and for different scenarios, including antipersonnel, low‐metal content landmines, improvised explosive devices and real mine‐affected soils.",book:{id:"4818",slug:"mine-action-the-research-experience-of-the-royal-military-academy-of-belgium",title:"Mine Action",fullTitle:"Mine Action - The Research Experience of the Royal Military Academy of Belgium"},signatures:"Olga Lucia Lopera Tellez and Bart Scheers",authors:[{id:"176830",title:"Dr.",name:"Olga",middleName:"Lucia",surname:"Lopera Tellez",slug:"olga-lopera-tellez",fullName:"Olga Lopera Tellez"}]},{id:"55688",title:"The Special Case of Sea Mines",slug:"the-special-case-of-sea-mines",totalDownloads:2223,totalCrossrefCites:1,totalDimensionsCites:4,abstract:"In this chapter, work carried out at the Royal Military Academy regarding sea mines and mine countermeasures is summarized. Three sensors used for the detection and identification of sea mines are studied here: sonar, gradiometer and infrared camera. These sensors can be applied to detect different types of sea mines. Some signal and image processing techniques developed to extract relevant information for the detection of underwater objects are presented in this chapter. These techniques are validated using data collected in the frame of different European and NATO projects.",book:{id:"4818",slug:"mine-action-the-research-experience-of-the-royal-military-academy-of-belgium",title:"Mine Action",fullTitle:"Mine Action - The Research Experience of the Royal Military Academy of Belgium"},signatures:"Olga Lucia Lopera Tellez, Alexander Borghgraef and Eric Mersch",authors:[{id:"176830",title:"Dr.",name:"Olga",middleName:"Lucia",surname:"Lopera Tellez",slug:"olga-lopera-tellez",fullName:"Olga Lopera Tellez"}]},{id:"53185",title:"Testing and Evaluating Results of Research in Mine Action",slug:"testing-and-evaluating-results-of-research-in-mine-action",totalDownloads:1138,totalCrossrefCites:0,totalDimensionsCites:0,abstract:"This chapter summarizes the experience of the Royal Military Academy in testing and evaluating new tools for mine action. It first underscores the importance of testing and evaluating new methods in general and in mine action in particular. Some recommendations are given to help the design of test protocols: defining carefully the objectives of the test and what is to be measured, the importance of blind and double‐blind tests, choosing between realism and statistical relevance, the importance of how to display the results, etc. These recommendations are illustrated by real‐life examples, mainly from test and evaluation of detectors of mines in which RMA has been involved. A test protocol is detailed. It is the one that RMA designed and used to evaluate a detector that was proven to be useless and that led to the criminal conviction of its designer in the United Kingdom. Sources of available test protocols and test reports are also listed.",book:{id:"4818",slug:"mine-action-the-research-experience-of-the-royal-military-academy-of-belgium",title:"Mine Action",fullTitle:"Mine Action - The Research Experience of the Royal Military Academy of Belgium"},signatures:"Yann Yvinec",authors:[{id:"133433",title:"Dr.",name:"Yann",middleName:null,surname:"Yvinec",slug:"yann-yvinec",fullName:"Yann Yvinec"}]},{id:"53260",title:"Unmanned Ground and Aerial Robots Supporting Mine Action Activities",slug:"unmanned-ground-and-aerial-robots-supporting-mine-action-activities",totalDownloads:1298,totalCrossrefCites:0,totalDimensionsCites:0,abstract:"During the Humanitarian‐demining actions, teleoperation of sensors or multi‐sensor heads can enhance-detection process by allowing more precise scanning, which is useful for the optimization of the signal processing algorithms. This chapter summarizes the technologies and experiences developed during 16 years through national and/or European‐funded projects, illustrated by some contributions of our own laboratory, located at the Royal Military Academy of Brussels, focusing on the detection of unexploded devices and the implementation of mobile robotics systems on minefields.",book:{id:"4818",slug:"mine-action-the-research-experience-of-the-royal-military-academy-of-belgium",title:"Mine Action",fullTitle:"Mine Action - The Research Experience of the Royal Military Academy of Belgium"},signatures:"Yvan Baudoin, Daniela Doroftei, Geert de Cubber, Jean‐Claude\nHabumuremyi, Haris Balta and Ioan Doroftei",authors:[{id:"176831",title:"Dr.",name:"Yvan",middleName:null,surname:"Baudoin",slug:"yvan-baudoin",fullName:"Yvan Baudoin"}]},{id:"52464",title:"InSAR Coherence and Intensity Changes Detection",slug:"insar-coherence-and-intensity-changes-detection",totalDownloads:1716,totalCrossrefCites:4,totalDimensionsCites:6,abstract:"This research aims at differentiating human-induced effects over the landscape from the natural ones by exploiting a combination of amplitude and phase changes in satellite radar images. 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He is the president of the Travel Medicine Committee of the Pan-American Infectious Diseases Association (API), as well as the president of the Colombian Association of Infectious Diseases (ACIN). He is a member of the Committee on Tropical Medicine, Zoonoses, and Travel Medicine of ACIN. He is a vice-president of the Latin American Society for Travel Medicine (SLAMVI) and a Member of the Council of the International Society for Infectious Diseases (ISID). Since 2014, he has been recognized as a Senior Researcher, at the Ministry of Science of Colombia. He is a professor at the Faculty of Medicine of the Fundacion Universitaria Autonoma de las Americas, in Pereira, Risaralda, Colombia. He is an External Professor, Master in Research on Tropical Medicine and International Health, Universitat de Barcelona, Spain. He is also a professor at the Master in Clinical Epidemiology and Biostatistics, Universidad Científica del Sur, Lima, Peru. In 2021 he has been awarded the “Raul Isturiz Award” Medal of the API. Also, in 2021, he was awarded with the “Jose Felix Patiño” Asclepius Staff Medal of the Colombian Medical College, due to his scientific contributions to COVID-19 during the pandemic. He is currently the Editor in Chief of the journal Travel Medicine and Infectious Diseases. His Scopus H index is 47 (Google Scholar H index, 68).",institutionString:"Institución Universitaria Visión de las Américas, Colombia",institution:null},{id:"332819",title:"Dr.",name:"Chukwudi Michael",middleName:"Michael",surname:"Egbuche",slug:"chukwudi-michael-egbuche",fullName:"Chukwudi Michael Egbuche",position:null,profilePictureURL:"https://mts.intechopen.com/storage/users/332819/images/14624_n.jpg",biography:"I an Dr. Chukwudi Michael Egbuche. I am a Senior Lecturer in the Department of Parasitology and Entomology, Nnamdi Azikiwe University, Awka.",institutionString:null,institution:{name:"Nnamdi Azikiwe University",country:{name:"Nigeria"}}},{id:"284232",title:"Mr.",name:"Nikunj",middleName:"U",surname:"Tandel",slug:"nikunj-tandel",fullName:"Nikunj Tandel",position:null,profilePictureURL:"https://mts.intechopen.com/storage/users/284232/images/8275_n.jpg",biography:'Mr. Nikunj Tandel has completed his Master\'s degree in Biotechnology from VIT University, India in the year of 2012. He is having 8 years of research experience especially in the field of malaria epidemiology, immunology, and nanoparticle-based drug delivery system against the infectious diseases, autoimmune disorders and cancer. He has worked for the NIH funded-International Center of Excellence in Malaria Research project "Center for the study of complex malaria in India (CSCMi)" in collaboration with New York University. The preliminary objectives of the study are to understand and develop the evidence-based tools and interventions for the control and prevention of malaria in different sites of the INDIA. Alongside, with the help of next-generation genomics study, the team has studied the antimalarial drug resistance in India. Further, he has extended his research in the development of Humanized mice for the study of liver-stage malaria and identification of molecular marker(s) for the Artemisinin resistance. At present, his research focuses on understanding the role of B cells in the activation of CD8+ T cells in malaria. Received the CSIR-SRF (Senior Research Fellow) award-2018, FIMSA (Federation of Immunological Societies of Asia-Oceania) Travel Bursary award to attend the IUIS-IIS-FIMSA Immunology course-2019',institutionString:"Nirma University",institution:{name:"Nirma University",country:{name:"India"}}},{id:"334383",title:"Ph.D.",name:"Simone",middleName:"Ulrich",surname:"Ulrich Picoli",slug:"simone-ulrich-picoli",fullName:"Simone Ulrich Picoli",position:null,profilePictureURL:"https://mts.intechopen.com/storage/users/334383/images/15919_n.jpg",biography:"Graduated in Pharmacy from Universidade Luterana do Brasil (1999), Master in Agricultural and Environmental Microbiology from Federal University of Rio Grande do Sul (2002), Specialization in Clinical Microbiology from Universidade de São Paulo, USP (2007) and PhD in Sciences in Gastroenterology and Hepatology (2012). She is currently an Adjunct Professor at Feevale University in Medicine and Biomedicine courses and a permanent professor of the Academic Master\\'s Degree in Virology. She has experience in the field of Microbiology, with an emphasis on Bacteriology, working mainly on the following topics: bacteriophages, bacterial resistance, clinical microbiology and food microbiology.",institutionString:null,institution:{name:"Universidade Feevale",country:{name:"Brazil"}}},{id:"229220",title:"Dr.",name:"Amjad",middleName:"Islam",surname:"Aqib",slug:"amjad-aqib",fullName:"Amjad Aqib",position:null,profilePictureURL:"https://mts.intechopen.com/storage/users/229220/images/system/229220.png",biography:"Dr. Amjad Islam Aqib obtained a DVM and MSc (Hons) from University of Agriculture Faisalabad (UAF), Pakistan, and a PhD from the University of Veterinary and Animal Sciences Lahore, Pakistan. Dr. Aqib joined the Department of Clinical Medicine and Surgery at UAF for one year as an assistant professor where he developed a research laboratory designated for pathogenic bacteria. Since 2018, he has been Assistant Professor/Officer in-charge, Department of Medicine, Manager Research Operations and Development-ORIC, and President One Health Club at Cholistan University of Veterinary and Animal Sciences, Bahawalpur, Pakistan. He has nearly 100 publications to his credit. His research interests include epidemiological patterns and molecular analysis of antimicrobial resistance and modulation and vaccine development against animal pathogens of public health concern.",institutionString:"Cholistan University of Veterinary and Animal Sciences",institution:null},{id:"62900",title:"Prof.",name:"Fethi",middleName:null,surname:"Derbel",slug:"fethi-derbel",fullName:"Fethi Derbel",position:null,profilePictureURL:"https://mts.intechopen.com/storage/users/62900/images/system/62900.jpeg",biography:"Professor Fethi Derbel was born in 1960 in Tunisia. He received his medical degree from the Sousse Faculty of Medicine at Sousse, University of Sousse, Tunisia. He completed his surgical residency in General Surgery at the University Hospital Farhat Hached of Sousse and was a member of the Unit of Liver Transplantation in the University of Rennes, France. He then worked in the Department of Surgery at the Sahloul University Hospital in Sousse. Professor Derbel is presently working at the Clinique les Oliviers, Sousse, Tunisia. His hospital activities are mostly concerned with laparoscopic, colorectal, pancreatic, hepatobiliary, and gastric surgery. He is also very interested in hernia surgery and performs ventral hernia repairs and inguinal hernia repairs. He has been a member of the GREPA and Tunisian Hernia Society (THS). During his residency, he managed patients suffering from diabetic foot, and he was very interested in this pathology. For this reason, he decided to coordinate a book project dealing with the diabetic foot. Professor Derbel has published many articles in journals and collaborates intensively with IntechOpen Access Publisher as an editor.",institutionString:"Clinique les Oliviers",institution:null},{id:"300144",title:"Dr.",name:"Meriem",middleName:null,surname:"Braiki",slug:"meriem-braiki",fullName:"Meriem Braiki",position:null,profilePictureURL:"https://mts.intechopen.com/storage/users/300144/images/system/300144.jpg",biography:"Dr. Meriem Braiki is a specialist in pediatric surgeon from Tunisia. She was born in 1985. She received her medical degree from the University of Medicine at Sousse, Tunisia. She achieved her surgical residency training periods in Pediatric Surgery departments at University Hospitals in Monastir, Tunis and France.\r\nShe is currently working at the Pediatric surgery department, Sidi Bouzid Hospital, Tunisia. Her hospital activities are mostly concerned with laparoscopic, parietal, urological and digestive surgery. She has published several articles in diffrent journals.",institutionString:"Sidi Bouzid Regional Hospital",institution:null},{id:"229481",title:"Dr.",name:"Erika M.",middleName:"Martins",surname:"de Carvalho",slug:"erika-m.-de-carvalho",fullName:"Erika M. de Carvalho",position:null,profilePictureURL:"https://mts.intechopen.com/storage/users/229481/images/6397_n.jpg",biography:null,institutionString:null,institution:{name:"Oswaldo Cruz Foundation",country:{name:"Brazil"}}},{id:"186537",title:"Prof.",name:"Tonay",middleName:null,surname:"Inceboz",slug:"tonay-inceboz",fullName:"Tonay Inceboz",position:null,profilePictureURL:"https://mts.intechopen.com/storage/users/186537/images/system/186537.jfif",biography:"I was graduated from Ege University of Medical Faculty (Turkey) in 1988 and completed his Med. PhD degree in Medical Parasitology at the same university. I became an Associate Professor in 2008 and Professor in 2014. I am currently working as a Professor at the Department of Medical Parasitology at Dokuz Eylul University, Izmir, Turkey.\n\nI have given many lectures, presentations in different academic meetings. I have more than 60 articles in peer-reviewed journals, 18 book chapters, 1 book editorship.\n\nMy research interests are Echinococcus granulosus, Echinococcus multilocularis (diagnosis, life cycle, in vitro and in vivo cultivation), and Trichomonas vaginalis (diagnosis, PCR, and in vitro cultivation).",institutionString:"Dokuz Eylül University",institution:{name:"Dokuz Eylül University",country:{name:"Turkey"}}},{id:"71812",title:"Prof.",name:"Hanem Fathy",middleName:"Fathy",surname:"Khater",slug:"hanem-fathy-khater",fullName:"Hanem Fathy Khater",position:null,profilePictureURL:"https://mts.intechopen.com/storage/users/71812/images/1167_n.jpg",biography:"Prof. Khater is a Professor of Parasitology at Benha University, Egypt. She studied for her doctoral degree, at the Department of Entomology, College of Agriculture, Food and Natural Resources, University of Missouri, Columbia, USA. She has completed her Ph.D. degrees in Parasitology in Egypt, from where she got the award for “the best scientific Ph.D. dissertation”. She worked at the School of Biological Sciences, Bristol, England, the UK in controlling insects of medical and veterinary importance as a grant from Newton Mosharafa, the British Council. Her research is focused on searching of pesticides against mosquitoes, house flies, lice, green bottle fly, camel nasal botfly, soft and hard ticks, mites, and the diamondback moth as well as control of several parasites using safe and natural materials to avoid drug resistances and environmental contamination.",institutionString:null,institution:{name:"Banha University",country:{name:"Egypt"}}},{id:"99780",title:"Prof.",name:"Omolade",middleName:"Olayinka",surname:"Okwa",slug:"omolade-okwa",fullName:"Omolade Okwa",position:null,profilePictureURL:"https://mts.intechopen.com/storage/users/99780/images/system/99780.jpg",biography:"Omolade Olayinka Okwa is presently a Professor of Parasitology at Lagos State University, Nigeria. She has a PhD in Parasitology (1997), an MSc in Cellular Parasitology (1992), and a BSc (Hons) Zoology (1990) all from the University of Ibadan, Nigeria. She teaches parasitology at the undergraduate and postgraduate levels. She was a recipient of a Commonwealth fellowship supported by British Council tenable at the Centre for Entomology and Parasitology (CAEP), Keele University, United Kingdom between 2004 and 2005. She was awarded an Honorary Visiting Research Fellow at the same university from 2005 to 2007. \nShe has been an external examiner to the Department of Veterinary Microbiology and Parasitology, University of Ibadan, MSc programme between 2010 and 2012. She is a member of the Nigerian Society of Experimental Biology (NISEB), Parasitology and Public Health Society of Nigeria (PPSN), Science Association of Nigeria (SAN), Zoological Society of Nigeria (ZSN), and is Vice Chairperson of the Organisation of Women in Science (OWSG), LASU chapter. She served as Head of Department of Zoology and Environmental Biology, Lagos State University from 2007 to 2010 and 2014 to 2016. She is a reviewer for several local and international journals such as Unilag Journal of Science, Libyan Journal of Medicine, Journal of Medicine and Medical Sciences, and Annual Research and Review in Science. \nShe has authored 45 scientific research publications in local and international journals, 8 scientific reviews, 4 books, and 3 book chapters, which includes the books “Malaria Parasites” and “Malaria” which are IntechOpen access publications.",institutionString:"Lagos State University",institution:{name:"Lagos State University",country:{name:"Nigeria"}}},{id:"273100",title:"Dr.",name:"Vijay",middleName:null,surname:"Gayam",slug:"vijay-gayam",fullName:"Vijay Gayam",position:null,profilePictureURL:"https://mts.intechopen.com/storage/users/273100/images/system/273100.jpeg",biography:"Dr. Vijay Bhaskar Reddy Gayam is currently practicing as an internist at Interfaith Medical Center in Brooklyn, New York, USA. He is also a Clinical Assistant Professor at the SUNY Downstate University Hospital and Adjunct Professor of Medicine at the American University of Antigua. He is a holder of an M.B.B.S. degree bestowed to him by Osmania Medical College and received his M.D. at Interfaith Medical Center. His career goals thus far have heavily focused on direct patient care, medical education, and clinical research. He currently serves in two leadership capacities; Assistant Program Director of Medicine at Interfaith Medical Center and as a Councilor for the American\r\nFederation for Medical Research. As a true academician and researcher, he has more than 50 papers indexed in international peer-reviewed journals. He has also presented numerous papers in multiple national and international scientific conferences. His areas of research interest include general internal medicine, gastroenterology and hepatology. He serves as an editor, editorial board member and reviewer for multiple international journals. His research on Hepatitis C has been very successful and has led to multiple research awards, including the 'Equity in Prevention and Treatment Award” from the New York Department of Health Viral Hepatitis Symposium (2018) and the 'Presidential Poster Award” awarded to him by the American College of Gastroenterology (2018). He was also awarded 'Outstanding Clinician in General Medicine” by Venus International Foundation for his extensive research expertise and services, perform over and above the standard expected in the advancement of healthcare, patient safety and quality of care.",institutionString:"Interfaith Medical Center",institution:{name:"Interfaith Medical Center",country:{name:"United States of America"}}},{id:"93517",title:"Dr.",name:"Clement",middleName:"Adebajo",surname:"Meseko",slug:"clement-meseko",fullName:"Clement Meseko",position:null,profilePictureURL:"https://mts.intechopen.com/storage/users/93517/images/system/93517.jpg",biography:"Dr. Clement Meseko obtained DVM and PhD degree in Veterinary Medicine and Virology respectively. He has worked for over 20 years in both private and public sectors including the academia, contributing to knowledge and control of infectious disease. Through the application of epidemiological skill, classical and molecular virological skills, he investigates viruses of economic and public health importance for the mitigation of the negative impact on people, animal and the environment in the context of Onehealth. \r\nDr. Meseko’s field experience on animal and zoonotic diseases and pathogen dynamics at the human-animal interface over the years shaped his carrier in research and scientific inquiries. He has been part of the investigation of Highly Pathogenic Avian Influenza incursions in sub Saharan Africa and monitors swine Influenza (Pandemic influenza Virus) agro-ecology and potential for interspecies transmission. He has authored and reviewed a number of journal articles and book chapters.",institutionString:"National Veterinary Research Institute",institution:{name:"National Veterinary Research Institute",country:{name:"Nigeria"}}},{id:"158026",title:"Prof.",name:"Shailendra K.",middleName:null,surname:"Saxena",slug:"shailendra-k.-saxena",fullName:"Shailendra K. Saxena",position:null,profilePictureURL:"https://s3.us-east-1.amazonaws.com/intech-files/0030O00002bRET3QAO/Profile_Picture_2022-05-10T10:10:26.jpeg",biography:"Professor Dr. Shailendra K. Saxena is a vice dean and professor at King George's Medical University, Lucknow, India. His research interests involve understanding the molecular mechanisms of host defense during human viral infections and developing new predictive, preventive, and therapeutic strategies for them using Japanese encephalitis virus (JEV), HIV, and emerging viruses as a model via stem cell and cell culture technologies. His research work has been published in various high-impact factor journals (Science, PNAS, Nature Medicine) with a high number of citations. He has received many awards and honors in India and abroad including various Young Scientist Awards, BBSRC India Partnering Award, and Dr. JC Bose National Award of Department of Biotechnology, Min. of Science and Technology, Govt. of India. Dr. Saxena is a fellow of various international societies/academies including the Royal College of Pathologists, United Kingdom; Royal Society of Medicine, London; Royal Society of Biology, United Kingdom; Royal Society of Chemistry, London; and Academy of Translational Medicine Professionals, Austria. He was named a Global Leader in Science by The Scientist. He is also an international opinion leader/expert in vaccination for Japanese encephalitis by IPIC (UK).",institutionString:"King George's Medical University",institution:{name:"King George's Medical University",country:{name:"India"}}},{id:"94928",title:"Dr.",name:"Takuo",middleName:null,surname:"Mizukami",slug:"takuo-mizukami",fullName:"Takuo Mizukami",position:null,profilePictureURL:"https://mts.intechopen.com/storage/users/94928/images/6402_n.jpg",biography:null,institutionString:null,institution:{name:"National Institute of Infectious Diseases",country:{name:"Japan"}}},{id:"233433",title:"Dr.",name:"Yulia",middleName:null,surname:"Desheva",slug:"yulia-desheva",fullName:"Yulia Desheva",position:null,profilePictureURL:"https://mts.intechopen.com/storage/users/233433/images/system/233433.png",biography:"Dr. Yulia Desheva is a leading researcher at the Institute of Experimental Medicine, St. Petersburg, Russia. She is a professor in the Stomatology Faculty, St. Petersburg State University. She has expertise in the development and evaluation of a wide range of live mucosal vaccines against influenza and bacterial complications. Her research interests include immunity against influenza and COVID-19 and the development of immunization schemes for high-risk individuals.",institutionString:'Federal State Budgetary Scientific Institution "Institute of Experimental Medicine"',institution:null},{id:"238958",title:"Mr.",name:"Atamjit",middleName:null,surname:"Singh",slug:"atamjit-singh",fullName:"Atamjit Singh",position:null,profilePictureURL:"https://mts.intechopen.com/storage/users/238958/images/6575_n.jpg",biography:null,institutionString:null,institution:null},{id:"333753",title:"Dr.",name:"Rais",middleName:null,surname:"Ahmed",slug:"rais-ahmed",fullName:"Rais Ahmed",position:null,profilePictureURL:"https://mts.intechopen.com/storage/users/333753/images/20168_n.jpg",biography:null,institutionString:null,institution:null},{id:"252058",title:"M.Sc.",name:"Juan",middleName:null,surname:"Sulca",slug:"juan-sulca",fullName:"Juan Sulca",position:null,profilePictureURL:"https://mts.intechopen.com/storage/users/252058/images/12834_n.jpg",biography:null,institutionString:null,institution:null},{id:"191392",title:"Dr.",name:"Marimuthu",middleName:null,surname:"Govindarajan",slug:"marimuthu-govindarajan",fullName:"Marimuthu Govindarajan",position:null,profilePictureURL:"https://mts.intechopen.com/storage/users/191392/images/5828_n.jpg",biography:"Dr. M. Govindarajan completed his BSc degree in Zoology at Government Arts College (Autonomous), Kumbakonam, and MSc, MPhil, and PhD degrees at Annamalai University, Annamalai Nagar, Tamil Nadu, India. He is serving as an assistant professor at the Department of Zoology, Annamalai University. His research interests include isolation, identification, and characterization of biologically active molecules from plants and microbes. He has identified more than 20 pure compounds with high mosquitocidal activity and also conducted high-quality research on photochemistry and nanosynthesis. He has published more than 150 studies in journals with impact factor and 2 books in Lambert Academic Publishing, Germany. He serves as an editorial board member in various national and international scientific journals.",institutionString:null,institution:null},{id:"274660",title:"Dr.",name:"Damodar",middleName:null,surname:"Paudel",slug:"damodar-paudel",fullName:"Damodar Paudel",position:null,profilePictureURL:"https://mts.intechopen.com/storage/users/274660/images/8176_n.jpg",biography:"I am DrDamodar Paudel,currently working as consultant Physician in Nepal police Hospital.",institutionString:null,institution:null},{id:"241562",title:"Dr.",name:"Melvin",middleName:null,surname:"Sanicas",slug:"melvin-sanicas",fullName:"Melvin Sanicas",position:null,profilePictureURL:"https://mts.intechopen.com/storage/users/241562/images/6699_n.jpg",biography:null,institutionString:null,institution:null},{id:"337446",title:"Dr.",name:"Maria",middleName:null,surname:"Zavala-Colon",slug:"maria-zavala-colon",fullName:"Maria Zavala-Colon",position:null,profilePictureURL:"//cdnintech.com/web/frontend/www/assets/author.svg",biography:null,institutionString:null,institution:{name:"University of Puerto Rico, Medical Sciences Campus",country:{name:"United States of America"}}},{id:"338856",title:"Mrs.",name:"Nur Alvira",middleName:null,surname:"Pascawati",slug:"nur-alvira-pascawati",fullName:"Nur Alvira Pascawati",position:null,profilePictureURL:"//cdnintech.com/web/frontend/www/assets/author.svg",biography:null,institutionString:null,institution:{name:"Universitas Respati Yogyakarta",country:{name:"Indonesia"}}},{id:"441116",title:"Dr.",name:"Jovanka M.",middleName:null,surname:"Voyich",slug:"jovanka-m.-voyich",fullName:"Jovanka M. Voyich",position:null,profilePictureURL:"//cdnintech.com/web/frontend/www/assets/author.svg",biography:null,institutionString:null,institution:{name:"Montana State University",country:{name:"United States of America"}}},{id:"330412",title:"Dr.",name:"Muhammad",middleName:null,surname:"Farhab",slug:"muhammad-farhab",fullName:"Muhammad Farhab",position:null,profilePictureURL:"//cdnintech.com/web/frontend/www/assets/author.svg",biography:null,institutionString:null,institution:{name:"University of Agriculture Faisalabad",country:{name:"Pakistan"}}},{id:"349495",title:"Dr.",name:"Muhammad",middleName:null,surname:"Ijaz",slug:"muhammad-ijaz",fullName:"Muhammad Ijaz",position:null,profilePictureURL:"//cdnintech.com/web/frontend/www/assets/author.svg",biography:null,institutionString:null,institution:{name:"University of Veterinary and Animal Sciences",country:{name:"Pakistan"}}}]}},subseries:{item:{id:"94",type:"subseries",title:"Climate Change and Environmental Sustainability",keywords:"Environmental protection, Socio-economic development, Resource exploitation, Environmental degradation, Climate change, Degraded ecosystems, Biodiversity loss",scope:"
\r\n\tSustainable development focuses on linking economic development with environmental protection and social development to ensure future prosperity for people and the planet. To tackle global challenges of development and environment, the United Nations General Assembly in 2015 adopted the 17 Sustainable Development Goals. SDGs emphasize that environmental sustainability should be strongly linked to socio-economic development, which should be decoupled from escalating resource use and environmental degradation for the purpose of reducing environmental stress, enhancing human welfare, and improving regional equity. Moreover, sustainable development seeks a balance between human development and decrease in ecological/environmental marginal benefits. Under the increasing stress of climate change, many environmental problems have emerged causing severe impacts at both global and local scales, driving ecosystem service reduction and biodiversity loss. Humanity’s relationship with resource exploitation and environment protection is a major global concern, as new threats to human and environmental security emerge in the Anthropocene. Currently, the world is facing significant challenges in environmental sustainability to protect global environments and to restore degraded ecosystems, while maintaining human development with regional equality. Thus, environmental sustainability with healthy natural ecosystems is critical to maintaining human prosperity in our warming planet.
",coverUrl:"https://cdn.intechopen.com/series_topics/covers/94.jpg",hasOnlineFirst:!0,hasPublishedBooks:!1,annualVolume:11978,editor:{id:"61855",title:"Dr.",name:"Yixin",middleName:null,surname:"Zhang",slug:"yixin-zhang",fullName:"Yixin Zhang",profilePictureURL:"https://s3.us-east-1.amazonaws.com/intech-files/0030O00002aYWJgQAO/Profile_Picture_2022-06-09T11:36:35.jpg",biography:"Professor Yixin Zhang is an aquatic ecologist with over 30 years of research and teaching experience in three continents (Asia, Europe, and North America) in Stream Ecology, Riparian Ecology, Urban Ecology, and Ecosystem Restoration and Aquatic Conservation, Human-Nature Interactions and Sustainability, Urbanization Impact on Aquatic Ecosystems. He got his Ph.D. in Animal Ecology at Umeå University in Sweden in 1998. He conducted postdoc research in stream ecology at the University of California at Santa Barbara in the USA. After that, he was a postdoc research fellow at the University of British Columbia in Canada to do research on large-scale stream experimental manipulation and watershed ecological survey in temperate rainforests of BC. He was a faculty member at the University of Hong Kong to run ecological research projects on aquatic insects, fishes, and newts in Tropical Asian streams. He also conducted research in streams, rivers, and caves in Texas, USA, to study the ecology of macroinvertebrates, big-claw river shrimp, fish, turtles, and bats. Current research interests include trophic flows across ecosystems; watershed impacts of land-use change on biodiversity and ecosystem functioning; ecological civilization and water resource management; urban ecology and urban/rural sustainable development.",institutionString:null,institution:{name:"Soochow University",institutionURL:null,country:{name:"China"}}},editorTwo:null,editorThree:null,series:{id:"24",title:"Sustainable Development",doi:"10.5772/intechopen.100361",issn:null},editorialBoard:null},onlineFirstChapters:{},publishedBooks:{paginationCount:2,paginationItems:[{type:"book",id:"10830",title:"Animal Feed Science and Nutrition",subtitle:"Production, Health and Environment",coverURL:"https://cdn.intechopen.com/books/images_new/10830.jpg",slug:"animal-feed-science-and-nutrition-production-health-and-environment",publishedDate:"May 18th 2022",editedByType:"Edited by",bookSignature:"Amlan Kumar Patra",hash:"79944fc8fbbaa329aed6fde388154832",volumeInSeries:10,fullTitle:"Animal 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