A Langevin dynamics approach for multi-layer mass transfer problems
Computational Physics
2020-08-06 v1 Statistical Mechanics
Medical Physics
Abstract
We use Langevin dynamics simulations to study the mass diffusion problem across two adjacent porous layers of different transport property. At the interface between the layers, we impose the Kedem-Katchalsky (KK) interfacial boundary condition that is well suited in a general situation. A detailed algorithm for the implementation of the KK interfacial condition in the Langevin dynamics framework is presented. As a case study, we consider a two-layer diffusion model of a drug-eluting stent. The simulation results are compared with those obtained from the solution of the corresponding continuum diffusion equation, and an excellent agreement is shown.
Cite
@article{arxiv.2007.12939,
title = {A Langevin dynamics approach for multi-layer mass transfer problems},
author = {Oded Farago and Giuseppe Pontrelli},
journal= {arXiv preprint arXiv:2007.12939},
year = {2020}
}
Comments
Accepted for publication in Computers in Biology and Medicine