A Langevin dynamics approach for multi-layer mass transfer problems

Oded Farago; Giuseppe Pontrelli

doi:https://doi.org/10.1016/j.compbiomed.2020.103932

A Langevin dynamics approach for multi-layer mass transfer problems

Oded Farago, Giuseppe Pontrelli

Department of Biomedical Engineering

Ben-Gurion University of the Negev

Research output: Contribution to journal › Article › peer-review

Abstract

We use Langevin dynamics simulations to study the mass diffusion problem across two adjacent porous layers of different transport properties. 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.

Original language	American English
Article number	103932
Journal	Computers in Biology and Medicine
Volume	124
DOIs	https://doi.org/10.1016/j.compbiomed.2020.103932
State	Published - 1 Sep 2020

Keywords

Composite materials
Diffusion equations
Interface conditions
Langevin dynamics
Mass flux

All Science Journal Classification (ASJC) codes

Computer Science Applications
Health Informatics

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https://doi.org/10.1016/j.compbiomed.2020.103932

Cite this

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title = "A Langevin dynamics approach for multi-layer mass transfer problems",

abstract = "We use Langevin dynamics simulations to study the mass diffusion problem across two adjacent porous layers of different transport properties. 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.",

keywords = "Composite materials, Diffusion equations, Interface conditions, Langevin dynamics, Mass flux",

author = "Oded Farago and Giuseppe Pontrelli",

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AU - Farago, Oded

AU - Pontrelli, Giuseppe

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N2 - We use Langevin dynamics simulations to study the mass diffusion problem across two adjacent porous layers of different transport properties. 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.

AB - We use Langevin dynamics simulations to study the mass diffusion problem across two adjacent porous layers of different transport properties. 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.

KW - Composite materials

KW - Diffusion equations

KW - Interface conditions

KW - Langevin dynamics

KW - Mass flux

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SN - 0010-4825

VL - 124

JO - Computers in Biology and Medicine

JF - Computers in Biology and Medicine

M1 - 103932

ER -

A Langevin dynamics approach for multi-layer mass transfer problems

Abstract

Keywords

All Science Journal Classification (ASJC) codes

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