多层传质问题的朗之万动力学方法
A Langevin dynamics approach for multi-layer mass transfer problems
摘要：
我们使用Langevin动力学模拟来研究不同输运性质的两个相邻多孔层之间的质量扩散问题。在层之间的界面处，我们施加Kedem-Katchalsky（KK）界面边界条件，该条件非常适合于一般情况。给出了在Langevin动力学框架下实现KK界面条件的详细算法。作为一个案例研究，我们考虑了药物洗脱支架的双层扩散模型。模拟结果与相应的连续扩散方程的解进行了比较，结果吻合良好。
英文摘要：
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.
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