A cellular automata framework to study the diffusion in single and binary solvent systems

In this work, we present a two-dimensional cellular automata (CA) model to study mass transfer by diffusion of molecules in single and binary solvent systems. The method builds on Vanag’s probabilistic cellular automata (PCA), where diffusion is simulated through stochastic exchange of molecules between neighboring cells. While the original PCA framework effectively models single component diffusion driven by concentration gradients, it could not account for variable diffusion coefficients. We address this limitation by generalizing the PCA approach to handle binary systems, enabling the simulation of diffusion in heterogeneous materials with varied transport properties. This extension broadens the applicability of CA-based methods for capturing complex diffusion dynamics.

Subjects

Diffusion

Mass transfer

Single component

Binary components

Cellular automata

Lattice model

DDC Class

530: Physics

004: Computer Sciences

Funding(s)

SFB 1615 - SMARTe Reaktoren für die Verfahrenstechnik der Zukunft

CRC 1615 - Project B01: Materials for SMART reactors: Thermodynamic and kinetic modelling of responsive materials

More Funding Information

Open Access funding enabled and organized by Projekt DEAL.;Technische Universität Hamburg (3140);

Lizenz

https://creativecommons.org/licenses/by/4.0/

Publication version

publishedVersion

Name

41598_2026_Article_69251.pdf

Type

Main Article

Size

3.67 MB

Format

Adobe PDF

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A cellular automata framework to study the diffusion in single and binary solvent systems