Integral equation theory of Lennard-Jones fluids: A modified verlet bridge function approach
Integral equation theory of Lennard-Jones fluids: A modified verlet bridge function approach
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Lennard-Jones 流体的积分方程理论：改进的 Verlet 桥函数方法
DOI：
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发表时间：
2002
期刊：
影响因子：
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通讯作者：
Swapan K. Ghosh
中科院分区：
文献类型：
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作者：
N. Choudhury;Swapan K. Ghosh
使用基于 Verlet 修改桥函数修改的拟议新闭包研究 Lennard-Jones 流体的积分方程理论，众所周知，该函数对于硬体液非常成功。在很宽的温度和密度范围内，根据积分方程理论计算出的 Lennard-Jones 流体的结构和热力学性质与通过模拟或从模拟数据导出的状态方程获得的结果非常一致。目前的积分方程理论预测的气液相图与相应的模拟结果非常吻合。
An integral equation theory for the Lennard-Jones fluid is investigated using a proposed new closure based on a modification of the Verlet-modified bridge function, which has been known to be very successful for hard body fluids. The structural and thermodynamic properties of the Lennard-Jones fluid calculated from this integral equation theory over a wide range of temperature and density show very good agreement with those obtained from simulation or from equation of state derived from simulation data. The gas–liquid phase diagram predicted by the present integral equation theory is shown to agree quite well with the corresponding simulation results.