在高溶质浓度下产生渗透流和扩散渗透流。II。分子动力学模拟
Osmotic and diffusio-osmotic flow generation at high solute concentration. II. Molecular dynamics simulations
摘要：
在本文中，我们探讨渗透运输的分子动力学（MD）模拟。我们首先考虑透过膜的渗透，并研究在稀和高浓度状态下不完全半透膜的反射系数。然后，我们探讨了扩散渗透流动的溶质-溶剂流体相邻的固体表面，由化学电势梯度平行于表面。我们提出了一种新的非平衡分子动力学（NEMD）方法来模拟扩散渗透，通过施加外力在每个粒子上，这适当地模仿化学电势梯度的溶质，尽管周期性的边界条件。该NEMD方法的线性响应理论的基础上，通过匹配的迁移率与他们的Green-Kubo表达式进行了理论验证。最后，我们将该框架应用于更现实的系统，即与二氧化硅或石墨烯表面接触的水-乙醇混合物。
英文摘要：
In this paper, we explore osmotic transport by means of molecular dynamics (MD) simulations. We first consider osmosis through a membrane, and investigate the reflection coefficient of an imperfectly semi-permeable membrane, in the dilute and high concentration regimes. We then explore the diffusion-osmotic flow of a solute-solvent fluid adjacent to a solid surface, driven by a chemical potential gradient parallel to the surface. We propose a novel non-equilibrium MD (NEMD) methodology to simulate diffusion-osmosis, by imposing an external force on every particle, which properly mimics the chemical potential gradient on the solute in spite of the periodic boundary conditions. This NEMD method is validated theoretically on the basis of linear-response theory by matching the mobility with their Green-Kubo expressions. Finally, we apply the framework to more realistic systems, namely a water-ethanol mixture in contact with a silica or a graphene surface.
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