Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville, Tennessee 37235, USA.
J Chem Phys. 2013 Apr 28;138(16):164107. doi: 10.1063/1.4801659.
The theory, which utilizes an exponential enhancement of the first-order mean spherical approximation (FMSA) for the radial distribution functions of the hard-core plus square-well fluid, is adopted to study the properties of the simplest model of the core-softened fluids, i.e., the hard spheres with a square-shoulder interaction. The results for structure and thermodynamic properties are reported and compared against both the Monte Carlo simulation data as well as with those obtained within the conventional FMSA theory. We found that in the region of low densities and low temperatures, where the conventional FMSA theory fails, the exponential-based FMSA theory besides being qualitatively correct also provides with a notable quantitative improvement of the theoretical description.
该理论采用了硬球加方阱流体的径向分布函数的一阶平均球近似（FMSA）的指数增强，用于研究核心软化流体的最简单模型，即具有方肩相互作用的硬球的性质。报告了结构和热力学性质的结果，并与蒙特卡罗模拟数据以及传统 FMSA 理论的结果进行了比较。我们发现，在传统 FMSA 理论失效的低密度和低温区域，基于指数的 FMSA 理论不仅在定性上是正确的，而且还对理论描述进行了显著的定量改进。
