TK123 O414.2
国家自然科学基金
提出了一种计算方法,该方法运用(2～5)/1.2rm法则来研究分子涨落现象对汽-液界面层的影响,通过对Lennard-Jones流体CH4的气-液两相系统的分子动力学模拟,得出了均匀相中饱和气体密度、饱和液体密度以及非均匀相中表面张力变化,与传统的统计方法相比,该方法计算非均匀相中表面张力的误差更小,更加节省模拟时间.
The paper advances a new calculation method improved by using(2~5)/1.2rm rule which concerns the influence of the fluctuation of molecules on the results of molecular dynamics simulation of the interface.The densities of saturated vapor and liquid of homogeneous phase and the surface tension of inhomogeneous phase of CH4 are obtained by applying this new calculation method.Compared with the traditional molecular dynamics simulation,this method has less error in calculating the surface tension of inhomogeneous phase and takes less calculating time.
蔡治勇,曾丹苓,刘娟芳.分子动力学模拟中涨落对界面特性的影响[J].重庆大学学报,2007,30(1):54-57.
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