水汽液界面特性的平衡分子动力学模拟  

Equilibrium Molecular Dynamics Simulation of Liquid-vapor Interface for Water

作　　者：王宝和[1] 王蕴博[1] 李群[1] 夏良志[2] 王刚[1] 

机构地区：[1]大连理工大学化工学院,辽宁大连116024 [2]大连理工大学化机学院,辽宁大连116024

出　　处：《河南化工》2012年第21期31-35,共5页Henan Chemical Industry

摘　　要：采用SPC模型作为水分子动力学模拟的势能模型,以水分子内各原子作为统计对象进行统计计算,模拟得到其汽液界面特性参数的分布规律。结果表明,随着温度的升高,汽相主体密度增加,汽液界面厚度增大,液相主体密度降低,界面张力逐渐减小,液相主体区域势能的势阱深度也逐渐降低。随着模拟分子数的增加,液相主体密度增加,汽液界面厚度稍有增大。随着截断半径的增加,液相主体密度增加,汽液界面厚度变化不大。Using SPC model as potential model of water, and every atom of water molecule as a statistical object, equilibrium molecular dynamics simulations are carried out to study distribution rules of vapor - liquid interface characteristics parameters of water. The simulation result indicates that the density of va- por bulk and the interface thickness increase as temperature increases, but the density of liquid bulk, the interface tension and the well depth of potential energy show opposite tendency. With increasing of simula- tion molecular number, the density of liquid bulk increases and the interface thickness increases slightly. With increasing of cut - off radius, the density of liquid bulk increases, but the interface thickness changes inconspicuously.

关 键 词：分子动力学 模拟 汽液界面 水 

分 类 号：O641.3[理学—物理化学]