论文标题
多层传质问题的Langevin动力学方法
A Langevin dynamics approach for multi-layer mass transfer problems
论文作者
论文摘要
我们使用Langevin动力学模拟来研究不同运输特性的两个相邻多孔层的质量扩散问题。在层之间的界面上，我们强加了在一般情况下非常适合的Kedem-Katchalsky（KK）界面边界条件。提出了用于在Langevin Dynamics框架中实现KK界面条件的详细算法。作为一个案例研究，我们考虑了一个洗脱支架的两层扩散模型。将仿真结果与从相应的连续扩散方程的溶液中获得的结果进行了比较，并显示了出色的一致性。
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.
