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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… Click to show full 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.
Journal Title: Computers in biology and medicine
Year Published: 2020
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