正渗透过程中的分子动力学模拟研究

采用分子动力学模拟方法,利用Materials Studio 6.0软件模拟计算了H_2O、Na~+、Cl~-在正渗透膜内的扩散系数。同时模拟研究了三种不同环境温度、溶液浓度下,三种粒子在正渗透膜内扩散系数的变化规律。实验结论与模拟结果一致,即溶液浓度不变的情况下,扩散系数随着温度的升高而增大;环境温度不变的情况下,扩散系数随着溶液浓度的增大而减小。

Molecular Dynamics Simulation in the Process of Forward Osmosis

The diffusion coefficients of H2O,Na+,Cl- in the forward osmosis membrane were calculated by molecular dynamics simulation using Materials Studio 6.0.At the same time, the variation law of diffusion coefficients of three particles in the forward osmosis membrane under three different ambient temperature and solution concentration conditions was simulated. The simulation results were in agreement with the results of experiments: the diffusion coefficient increased with the increase of temperature when the concentration of the solution was constant; the diffusion coefficient decreased with the increase of the concentration of the solution when the ambient temperature was constant.