Developing a multi-scale model for the simulation of adsorption phenomena based on MD and CA: a Li-ion battery case study

Ziaee, O, Zolfaghari, N, Baghani, M, Bodaghi, M ORCID: https://orcid.org/0000-0002-0707-944X and Baniassadi, M, 2025. Developing a multi-scale model for the simulation of adsorption phenomena based on MD and CA: a Li-ion battery case study. Computational Particle Mechanics. ISSN 2196-4378

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Abstract

Adsorption, an essential surface phenomenon, is involved in many industries, from water purification to energy storage and carbon capture, aiming at negative emission technologies. The need to synthesize new materials for these applications necessitates the development of new, flexible modeling tools to simulate complex conditions. This work introduces a multi-scale model to simulate various adsorption scenarios. It involves simulating the details of interatomic interactions in molecular dynamics simulations and scaling up to a laboratory scale through cellular automaton modeling. To showcase its capabilities, we utilized the simplest form of the model to simulate Li-ion adsorption on the surface of an anatase TiO2 sheet. The probability of adsorption and desorption for a Li-ion is quantitatively determined through molecular dynamics simulations and subsequently incorporated into the cellular automaton model. This secondary model simulates the kinetic process of adsorption and quantifies the equilibrium degree of surface coverage across varying concentrations, facilitating comparison with the Langmuir isotherm. An inverse relationship between surface coverage and temperature is consistent with theoretical predictions. Given the model’s computational efficiency, which complements molecular dynamics simulations, it offers extensive potential for extension across a broad spectrum of applications where adsorption, intercalation, diffusion, and other critical surface phenomena are fundamental.

Item Type:	Journal article
Publication Title:	Computational Particle Mechanics
Creators:	Ziaee, O., Zolfaghari, N., Baghani, M., Bodaghi, M. and Baniassadi, M.
Publisher:	Springer Science and Business Media LLC
Date:	3 February 2025
ISSN:	2196-4378
Identifiers:	Number Type 10.1007/s40571-025-00907-2 DOI 2367093 Other
Rights:	© The Author(s) 2025 This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/.
Divisions:	Schools > School of Science and Technology
Record created by:	Jeremy Silvester
Date Added:	05 Feb 2025 10:57
Last Modified:	05 Feb 2025 10:57
URI:	https://irep.ntu.ac.uk/id/eprint/52975

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