文献类型：期刊文献

中文题名：一个新的方阱流体状态方程

英文题名：A New Equation of State for the Square Well Fluids

作者：郭明[1];黑恩成[1];刘国杰[1]

机构：[1]华东理工大学化学系,上海200237

年份：2001

卷号：14

期号：3

起止页码：263

中文期刊名：Chinese Journal of Chemical Physics

外文期刊名：化学物理学报（英文）

收录：CSTPCD;;Scopus;北大核心:【北大核心2000】；CSCD:【CSCD2011_2012】；

语种：中文

中文关键词：方肼流体;状态方程;计算机模拟;分子动力学;势能函数;统计力学;分子间相互作用

外文关键词：Square well fluids, EOS, Computer simulation

摘要：将方阱势能函数视为硬球势和一个短程均匀负势的叠加 ,并由统计力学方法导出了相应的状态方程 ,这个方程包含两个定标的径向分布函数。利用已知的压缩因子分子动力学模拟数据 ,回归得到了这两个径向分布函数 ,从而建立了一个新的方阱流体状态方程。它的吸引项要比Alder等人回归得到的简单得多 ,与方阱流体压缩因子的MD数据一致性也更好 ,特别是在高密度区域。
The square-well potential function is considered as the superposition of hard sphere potential and a short range uniform negative potential. From this,the corresponding equation of state which contains two localized radial distribution functions is derived by statistical mechanics. The molecular dynamic data of compressibility factor are used to regress this two localized radial distribution functions. Therefore, a new equation of state of square well fluids is established. Its attractive term is much simpler than that proposed by Alder et al. and the consistency with MD data for compressibility factor is also better at the area of higher densities.