Manuel Alberto Flores-Hidalgo

By Manuel Flores-Hidalgo, Francisco Torres-Rivas, Jesus Monzon- Bensojo, Miguel Escobedo-Bretado, Daniel Glossman‐Mitnik and Diana Barraza‐Jimenez

This chapter is about a theoretical study applied to six carotenoids present in vegetables containing carotenes and xanthophylls. Electronic properties are analyzed such as energy in frontier orbitals and the first molecular orbitals to work in the UV-Vis absorption spectroscopy. Electronic structure methodologies were used within the frame of the density functional theory (DFT) using the theoretical methods B3LYP/6-31G(d)//B3LYP/6-31G+(d,p) for ground states and B3LYP/6-31G(d)//CAM-B3LYP/6-31G+(d,p) for excited states. Results for the main absorption peak are in agreement with experimental results with a difference between zeaxanthin and violaxanthin results of 0.1 eV, approximately. The UV-Vis absorption spectra obtained for carotenoids are in good agreement with the experimental results. The possible use in energy generation systems is discussed for these systems. Diade chlorophyllide a-zeaxanthin was formed, and calculation results predicted energy transfer for these photosynthetic systems.

Part of the book: Carotenoids

By Diana Barraza-Jiménez, Azael Martínez-De la Cruz, Leticia Saucedo-Mendiola, Sandra Iliana Torres-Herrera, Adolfo Padilla Mendiola, Elva Marcela Coria Quiñones, Raúl Armando Olvera Corral, María Estela Frías-Zepeda and Manuel Alberto Flores-Hidalgo

Anthocyanidins under the effects of solvents water, ethanol, n-hexane, and methanol are interesting due to their suitability as natural dyes for photocatalytic applications. In this chapter, DFT and TDDFT methodologies are used to study their electronic structure. The results displayed include HOMO, LUMO, HOMO-LUMO gap, chemical properties, and reorganization energies for the ground states, and excited state data are also displayed. Malvidin in gas phase has lower gap energy. After addition of solvents, gap energy increases in all cases but malvidin with n-hexane presents narrower gap. Conceptual DFT results show that cyanidin and malvidin may have good charge transfer. Cyanidin presented lower electron reorganization energy (λe) using solvent water; however, ethanol and methanol had similar values. TDDFT is used to calculate excited states, and absorption data show wavelength main peak between 479.1 and 536.4 nm. UV-Vis absorption spectra were generated and solvent effects on each molecule is discussed. Anthocyanidins work well in the visible region with the stronger peak at the green region. These pigments are good options for photocatalysis application and cyanidin and malvidin, in this order, may be the best choices for dye sensitization applications.

Part of the book: Solvents, Ionic Liquids and Solvent Effects

By Diana Barraza-Jiménez, Adolfo Ruiz-Soto, Sandra Iliana Torres-Herrera, Elva Marcela Coria-Quiñones, Raúl Armando Olvera-Corral, David José Romero-Soto and Manuel Alberto Flores-Hidalgo

Heat effects in photocatalytic reactor applications are discussed and a case study is analyzed where sunlight is used to activate a chemical reaction to degrade water pollutants. Heat is produced in the light-capturing process, and heat effects need to be better understood during the device design process. Radiative transfer equation (RTE) is the guiding equation used to calculate radiation proliferation in participating media, and it is used to describe the balance of radiative energy transport in the participating media including the interactions caused by different processes such as absorption, scattering, and emission, which also are subject to additional phenomena like weakening and magnification. This equation plays an important role in the design process since it may be included in the simulation process to represent the sunlight heat effects in the different photocatalytic reactor components. In this chapter, it is explained how to build a simplified algorithm to incorporate the RTE in a numerical calculation during the design of a photocatalytic reactor using the commercial software ANSYS®. In addition, simplifications are explained that enable the program to coordinate some coefficients such as absorption and dispersion so their effects are included within the numerical calculation. A user-defined function is presented in the end of the chapter as a usable algorithm in ANSYS® program with acceptable results for photocatalytic reactors.

Part of the book: Concepts of Semiconductor Photocatalysis

By Adolfo Ruiz-Soto, Diana Barraza-Jiménez, Abel Hurtado-Macias, Sandra Iliana Torres-Herrera, Carlos Omar Ríos-Orozco, Miriam López-Guzmán, Elva Marcela Coria-Quiñones, Raúl Armando Olvera-Corral and Manuel Alberto Flores-Hidalgo

Solar technology includes a wide variety of developments in environmental applications that include photovoltaic cells and photocatalytic devices, among others. Sunlight usage as a clean energy source is highly desirable in technology applications. The main interest of this proposal is to carry on with hydrodynamic analysis in photocatalytic reactors applications where sunlight is used to activate a chemical reaction to degrade water pollutants and calculations are based in computational fluid dynamics (CFD) using ANSYS®. The different steps, geometric domain, preprocessing steps, setup, and postprocessing steps, are described to display an analysis of a numerical calculation during the design of a photocatalytic reactor using the commercial software ANSYS Fluent®. This work may help as a guide for chemical reactor design and includes a numerical solution of one case for a photocatalytic reactor during its design process. In addition, simplifications are explained which enable the designer to make an efficient process of the numerical calculation. Calculations and analysis are carried over in ANSYS Fluent® a powerful multi-physics program suite to develop photocatalytic reactors.

Part of the book: Computational Fluid Dynamics Simulations

By Diana Barraza-Jiménez, Sandra Iliana Torres-Herrera, Patricia Ponce Peña, Carlos Omar Ríos-Orozco, Adolfo Padilla Mendiola, Elva Marcela Coria Quiñones, Raúl Armando Olvera Corral, Sayda Dinorah Coria Quiñones and Manuel Alberto Flores-Hidalgo

Soil health is a great concern worldwide due to the huge variety of pollutants and human activities that may cause damage. There are different ways to remediate and make a better use of soil and a choice may be using zeolite in activities like gardening, farming, environment amending, among others. In this work is proposed a model to simulate how mixing zeolite with soil may be beneficial in different ways, we are especially interested in interactions of mixed soil-zeolite with water. This model is based in different flow regimes where water interacts with two layers formed by nanostructured zeolite and soil in a vertical arrangement. The analysis is approached as a bi-layer porous material model resolved by using the mathematical model implemented in ANSYS-Fluent. Such model uses a multi-fluid granular model to describe the flow behavior of a fluid–solid mixture where all the available interphase exchange coefficient models are empirically based. Despite the great capabilities of numerical simulation tools, it is known that at present time, the literature lacks a generalized formulation specific to resolve this kind of phenomena where a porous media is analyzed. This model is developed to obtain a systematic methodology to test nanomaterials with porous features produced in our laboratory which is the next step for near future work within our research group.

Part of the book: Applications of Computational Fluid Dynamics Simulation and Modeling

By Diana Barraza-Jiménez, Hugo Iván Flores-Hidalgo, Sandra Iliana Torres-Herrera, Raúl Armando Olvera-Corral and Manuel Alberto Flores-Hidalgo

Anthocyanidins in the gas phase and under the effects of solvents such as water, ethanol, n-hexane, and methanol have been studied using DFT and TDDFT electronic structure calculations for applications as natural dyes in photocatalysis. The results include HOMO and LUMO orbitals, HOMO-LUMO gap, chemical properties, reorganization energies, and excited states. Malvidin presented the lower HOMO-LUMO gap energy. After the inclusion of solvents, HOMO-LUMO gap energy increased in all cases, presenting malvidin with n-hexane as the narrower gap energy. Conceptual DFT results showed that cyanidin, malvidin, and pelargonidin present good charge transfer properties. Cyanidin presented a lower electron reorganization energy (λe) when water is used as the solvent. TDDFT has been used for excited states calculation and absorption data show the main peaks in a wavelength between 479.1 and 536.4 nm. The UV–Vis absorption spectra were generated and the solvent effects in each case are discussed. In consequence, pigments selected in this attempt are suitable to work in the visible part of the electromagnetic spectrum and display the main peak in the green region. These pigments are found as good options for photocatalysis applications, and the best choices for dye sensitization are cyanidin, malvidin, and petunidin after including the more common anthocyanidins in the analysis.

Part of the book: Photocatalysts