A Langevin dynamics approach for multi-layer mass transfer problems

Oded Farago, Giuseppe Pontrelli

Research output: Contribution to journalArticlepeer-review

4 Scopus citations


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 languageEnglish
Article number103932
JournalComputers in Biology and Medicine
StatePublished - 1 Sep 2020


  • Composite materials
  • Diffusion equations
  • Interface conditions
  • Langevin dynamics
  • Mass flux

ASJC Scopus subject areas

  • Computer Science Applications
  • Health Informatics


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