CAJ | 학술논문

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。
채용SPC모형작위수분자동역학모의적세능모형，이수분자내각원자작위통계대상진행통계계산，모의득도기기액계면특성삼수적분포규률。결과표명，수착온도적승고，기상주체밀도증가，기액계면후도증대，액상주체밀도강저，계면장력축점감소，액상주체구역세능적세정심도야축점강저。수착모의분자수적증가，액상주체밀도증가，기액계면후도초유증대。수착절단반경적증가，액상주체밀도증가，기액계면후도변화불대。
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.