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采用Verlet-List和动态存储的分子动力学方法,对饱和汽液平衡体系中的分子行为进行了模拟,研究了汽液界面的微观物理特征和应力特性以及温度变化对汽液界面热力学性质的影响。结果表明:汽液界面在空间和时间上都是涨落起伏的非稳定区域,且分子由液态向气态转变是一个突变过程;汽液过渡区厚度与局部界面涨落区宽度相同,验证了汽液过渡区和分界面涨落区的统一性;当温度从0.7变化至1.1时,气液界面厚度从4增加到9.5,而表面张力和两相密度差则不断减小;当温度接近临界温度时,系统表面张力趋近于0。
The molecular dynamics in saturated vapor-liquid equilibrium system was simulated by Verlet-List and dynamic storage molecular dynamics. The microscopic physical characteristics and stress characteristics of vapor-liquid interface and the influence of temperature on the thermodynamic properties of vapor-liquid interface were studied . The results show that the vapor-liquid interface is fluctuant in both space and time, and the transition from liquid to gas is a sudden change. The thickness of vapor-liquid transition zone is the same as that of the local interface. Liquid transition zone and interface fluctuation zone. When the temperature changes from 0.7 to 1.1, the thickness of gas-liquid interface increases from 4 to 9.5 while the difference of surface tension and two-phase density decreases. When the temperature approaches the critical temperature System surface tension approaches zero.