径向分布函数论文：有效中心对称模型势的统计热力学和计算机模拟研究.docVIP

径向分布函数论文：有效中心对称模型势的统计热力学与计算机模拟研究 【中文摘要】本文首先介绍了目前简单液体领域中的液体状态理论和Monte Carlo模拟技术。在此基础上,采用巨正则系综Monte Carlo模拟(GCEMC)和经典密度泛函理论来研究粒子间具有有效振荡势的模型流体的结构特性。所研究的结构特性包括体相流体的径向分布函数和在各种外场影响下的密度分布。本文应用了最近原子流体领域中已提出的两个理论方法,其中一个理论方法是Ornstein-Zernike积分方程理论；另一个是三阶+二阶摄动密度泛函理论。将模拟结果与理论结果进行比较和分析,从而来检验这两个理论方法对于有效振动势的有效性；研究发现,原子流体的这两个理论方法也适用于有效振动势。而后在正则系综(NVT)中运用Monte Carlo模拟技术来计算三维honeycomb势流体的状态方程。为了把模拟所得到的压力和过量内能数据拟合成解析的状态方程,本文应用了Nicolas等人提出的Modified Benedict-Webb-Rubin (MBWR)状态方程。MBWR状态方程里包含了32个线性系数。在NVT Monte Carlo模拟中,选取对比温度T*=5.0到T*=0.08,对比密度ρ*=0.1到ρ*=0.95的范围里,获得这些状态点的对比压力ρ*和对比过量内能uex*,并选取其中可用的模拟数据用于拟合MBWR状态方程中的32个系数。经过比较,本文作者发现：在该状态方程的适用范围之内,没有用来拟合状态方程的ρ*与uex*的模拟数据与状态方程计算得到的数据能达到很好的一致。 【英文摘要】Theory of liquid state and Monte Carlo simulation techniques in the field of simple liquid are review at first. On these bases, the present author investigates the structural properties of a model fluid dictated by an effective inter-particle oscillatory potential by grand canonical ensemble Monte Carlo(GCEMC) simulation and classical density functional theory. The structural properties we studied include a radial distribution function in bulk and density distribution due to influence of several external fields. Two recently proposed theoretical approaches in the field of atomic fluids are amployed for the calculations. One, an Ornstein-Zernike integral equation theory approach, the other, a third order+second order perturbation density functional theory. Then, a comparison of the GCEMC results and theoretical calculations is given to test the validity of the two theoretical approaches for the effective oscillatory potential, and it is found that the two theoretical approaches are readily applicable to the effective oscillatory potential.Then, a constant NVT-Monte Carlo technique is employed to simulate for the honeycomb potential in three dimensions. A Benedict-Webb-Rubin(MBWR) equation of state (EOS), proposed by Nicolas et al., an