Finite element modeling and simulation of electrochemical devices

• Grant number: 21/03592-2
• Support Opportunities: Scholarships in Brazil - Post-Doctoral
• Start date: June 01, 2021
• End date: October 31, 2025
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Ernesto Chaves Pereira de Souza
• Grantee: Evaldo Batista Carneiro Neto
• Host 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
• Associated scholarship(s): 22/06229-9 - Rectified electroosmotic transport of drugs, BE.EP.PD

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)

Scientific publications

(6)

(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)

PILONETTO, LUIS FELIPE; STACIAKI, FELIPE; NOBREGA, ERYKA; CARNEIRO-NETO, EVALDO B.; DA SILVA, JEYSE; PEREIRA, ERNESTO. Mitigating the capacity loss by crossover transport in vanadium redox flow battery: A chemometric efficient strategy proposed using finite element method simulation. CHEMICAL ENGINEERING JOURNAL, v. 474, p. 8-pg., 2023-10-15. (17/11986-5, 21/03592-2, 19/27029-5, 21/11630-1, 19/11095-9, 22/05254-0, 13/07296-2)

CARNEIRO-NETO, EVALDO BATISTA; LI, ZHONGKAI; PEREIRA, ERNESTO; MATHWIG, KLAUS; FLETCHER, PHILIP J. J.; MARKEN, FRANK. Understanding Transient Ionic Diode Currents and Impedance Responses for Aquivion-Coated Microholes. ACS APPLIED MATERIALS & INTERFACES, v. N/A, p. 10-pg., 2023-08-11. (21/03592-2, 13/07296-2, 22/06229-9)

LIU, TINGRAN; CARNEIRO-NETO, EVALDO BATISTA; PEREIRA, ERNESTO; TAYLOR, JAMES E.; FLETCHER, PHILIP J.; MARKEN, FRANK. Paired Electrosynthesis at Interdigitated Microband Electrodes: Exploring Diffusion and Reaction Zones in the Absence of a Supporting Electrolyte. ACS MEASUREMENT SCIENCE AU, v. 4, n. 3, p. 13-pg., 2024-04-17. (22/06229-9, 13/07296-2, 21/03592-2)

LI, ZHONGKAI; MATHWIG, KLAUS; AROTIBA, OMOTAYO A.; TSHWENYA, LUTHANDO; NETO, EVALDO BATISTA CARNEIRO; PEREIRA, ERNESTO CHAVES; MARKEN, FRANK. Driving electrochemical membrane processes with coupled ionic diodes. CURRENT OPINION IN ELECTROCHEMISTRY, v. 39, p. 8-pg., 2023-04-11. (21/03592-2, 13/07296-2, 22/06229-9)

EMILIANO, CARLA B.; DE O. BELLIN, CHRYSTIAN; WOSIAK, GABRIEL; CARNEIRO-NETO, EVALDO B.; MORAES, ALEX S.; LOPES, MAURO C.. Area-Independent Approach for Measuring Electrosorption Kinetics without Assuming Specific Isotherm Models: Application to Hydrogen Underpotential Deposition. Journal of Physical Chemistry C, v. 129, n. 2, p. 8-pg., 2025-01-06. (18/24383-0, 21/03592-2, 13/07296-2)

WOSIAK, GABRIEL; SENA, STHEFANY S.; CARNEIRO-NETO, EVALDO B.; LOPES, MAURO C.; PEREIRA, ERNESTO; DA SILVA, JEYSE. Investigation of the influence of the void fraction on the energy consumption of a vertical electrolyser under natural convection. JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING, v. 10, n. 3, p. 7-pg., 2022-03-31. (14/50249-8, 21/03592-2, 17/11986-5, 19/27029-5, 13/07296-2, 18/24383-0)