Department of Mathematics and Computer Science, Physics and Earth Sciences, University of Messina, Viale F. Stagno D'Alcontres 31, I-98166 Messina, Italy.
CNR-IPCF, Viale F. Stagno d'Alcontres, 37-98158 Messina, Italy.
J Chem Phys. 2017 Oct 28;147(16):164502. doi: 10.1063/1.4990614.
Values of the fifth virial coefficient, compressibility factors, and fluid-fluid coexistence curves of binary asymmetric nonadditive mixtures of hard disks are reported. The former correspond to a wide range of size ratios and positive nonadditivities and have been obtained through a standard Monte Carlo method for the computation of the corresponding cluster integrals. The compressibility factors as functions of density, derived from canonical Monte Carlo simulations, have been obtained for two values of the size ratio (q = 0.4 and q = 0.5), a value of the nonadditivity parameter (Δ = 0.3), and five values of the mole fraction of the species with the biggest diameter (x = 0.1, 0.3, 0.5, 0.7, and 0.9). Some points of the coexistence line relative to the fluid-fluid phase transition for the same values of the size ratios and nonadditivity parameter have been obtained from Gibbs ensemble Monte Carlo simulations. A comparison is made between the numerical results and those that follow from some theoretical equations of state.
本文报道了硬磁盘体二元非加和不对称混合物的第五维里系数、压缩因子和流体-流体共存曲线的值。这些值涵盖了广泛的尺寸比和正非加和性，并通过标准的蒙特卡罗方法计算相应的团簇积分得到。从正则蒙特卡罗模拟得到的压缩因子作为密度的函数，适用于两个尺寸比（q=0.4 和 q=0.5）、一个非加和性参数（Δ=0.3）和五个最大直径物种摩尔分数（x=0.1、0.3、0.5、0.7 和 0.9）的值。对于相同的尺寸比和非加和性参数，从吉布斯系综蒙特卡罗模拟得到了共存线相对于流体-流体相转变的一些点。数值结果与一些状态方程理论方程的结果进行了比较。
