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Finite element modeling and simulation of electrochemical devices

Grant number: 21/03592-2
Support type:Scholarships in Brazil - Post-Doctorate
Effective date (Start): June 01, 2021
Effective date (End): May 31, 2023
Field of knowledge:Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
Principal researcher:Ernesto Chaves Pereira de Souza
Grantee:Evaldo Batista Carneiro Neto
Home Institution: Centro de Ciências Exatas e de Tecnologia (CCET). Universidade Federal de São Carlos (UFSCAR). São Carlos , SP, Brazil
Associated research grant:13/07296-2 - CDMF - Center for the Development of Functional Materials, AP.CEPID

Abstract

The development process of any electrochemical device comprises both experimental and modeling steps. It is necessary that both advance concomitantly so that the optimization of the device is achieved. It is in this context that this work proposal takes its place. The knowledge about simulation and modeling built in recent years would be of great benefit to contribute to the improvement of electrochemical devices under development in the laboratories covered by the Center for the Development of Functional Materials (CDMF). Through the ability to model electrochemical systems, it is possible to point out more favorable conditions for conducting electrochemical experiments. In this sense, it is possible to offer a way to investigate the system and expand the knowledge about it, allowing for savings in the resources spent on reagents and equipment maintenance. Modeling the transport of species in solution associated with electrochemical interfacial phenomena is a requirement to investigate the variation of interfacial pH in systems where it is not possible to insert a dedicated sensor for this purpose. Certainly, this approach has great potential to be extended to other electrochemical systems. In addition, knowing that at the CDMF, numerous semiconductor materials are developed with potential application in energy conversion and photoassisted water splitting, it is believed that the finite element modeling and simulation approach can certainly provide valuable insights about geometric parameters and interaction between nanostructured semiconductor materials. This work proposal consists of applying semiconductor modeling and simulation to the materials of interest to the CDMF. Eventually, when convenient, it is proposed to couple the mass transport modeling to investigate the variation of interfacial pH. It aims to integrate the knowledge already consolidated with the modeling of semiconductors under illumination. Optimize geometric parameters of nanostructured semiconductor materials. Provide a model description to deepen the understanding of semiconductor materials under illumination in order to achieve a higher level of scientific impact. Investigate whether the degradation of the material, when subjected to stability tests, may be related to some variation in the chemical environment in the vicinity of its surface, such as the change in the interfacial pH. In order to achieve the desired goals, the modeling will include the concatenation of multiple physics. To describe the intrinsic characteristics of the semiconductors, a semiclassical approach will be adopted in which approximations will be made in the Boltzmann equation to produce the drift-diffusion equations. The modeling for light will follow a derivation that will have as a background the Maxwell-Ampère's and Faraday's theoretical laws. In addition, to take into account the transport of species in solution, it will be necessary to make use of the Nernst-Planck equation. Obviously, due to the complexity of the modeling, in order to be solved, this theoretical framework will require the use of the Finite Element Numerical Method, which will be made available through the COMSOL Multiphysics software. It is expected to reach and provide a deeper level of understanding about the semiconductors developed at CDMF. Through modeling and simulations, it aims to provide valuable contributions to the scientific and technological development recommended by the CDMF. In addition, it is planned to consolidate this approach along with the procedures already adopted in the development of semiconductors, so that future works developed at CDMF will be able to rely on the legacy it aims to build. (AU)

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