异丙醇汽液界面特性的平衡分子动力学模拟

摘要

Using OPLS model as the potential model of isopropanol, and every action site of isopropanol molecular as a statistical object, equilibrium molecular dynamics simulations are carried out to study dis- tribution rules of liquid - vapor interface characteristics parameters of isopropanol. The simulation result indicates that the density of vapor bulk and the interface thickness increase, but the density of liquid bulk decreases as temperature increasing. The cut - off radius and number of thin slice layer have little effect on the density of vapor bulk, the density of liquid bulk and the interface thickness. The interface thick- ness increases with increasing of number of simulation moleculars.%采用OPLS刚性联合原子模型，以异丙醇分子的作用位点为统计对象，对异丙醇的汽液界面特性进行了平衡分子动力学模拟研究。模拟结果表明，随着温度的升高，液相主体密度减小，汽相主体密度增大，汽液界面厚度增大；截断半径和薄片数对汽相主体密度体、液相主体密度及汽液界面厚度的影响不大；随着模拟分子数的增大，汽液界面厚度有所增大。