Cochran T W, Chiew Y C
Department of Chemical & Biochemical Engineering, Rutgers University, Piscataway, New Jersey 08854, USA.
J Chem Phys. 2004 Jul 15;121(3):1480-6. doi: 10.1063/1.1759616.
The thermodynamic and structural properties of purely repulsive hard-core Yukawa particles in the fluid state are determined through Monte Carlo simulation and modeled using perturbation theory and integral equation theory in the mean spherical approximation (MSA). Systems of particles with Yukawa screening lengths of 1.8, 3.0, and 5.0 are examined with results compared to variations of MSA and perturbation theory. Thermodynamic properties were predicted well by both theories in the fluid region up to the fluid-solid phase boundary. Further, we found that a simplified exponential version of the MSA is the most accurate at predicting radial distribution function at contact. Radial distribution function of repulsive hard-core Yukawa particles are also reported. The results show that methods based on MSA and perturbation theory that are typically applied to the attractive hard-core Yukawa potential can also be extended to the purely repulsive hard-core Yukawa potential.
通过蒙特卡罗模拟确定了处于流体状态的纯排斥硬核 Yukawa 粒子的热力学和结构性质，并在平均球近似（MSA）下使用微扰理论和积分方程理论进行建模。研究了 Yukawa 屏蔽长度为 1.8、3.0 和 5.0 的粒子系统，并将结果与 MSA 和微扰理论的变化进行了比较。在直至流体 - 固相边界的流体区域中，两种理论都能很好地预测热力学性质。此外，我们发现 MSA 的简化指数形式在预测接触处的径向分布函数时最为准确。还报告了排斥硬核 Yukawa 粒子的径向分布函数。结果表明，通常应用于吸引性硬核 Yukawa 势的基于 MSA 和微扰理论的方法也可以扩展到纯排斥硬核 Yukawa 势。
