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Theoretical and computer simulation study of phase coexistence of nonadditive hard-disk mixtures

机译：非添加剂硬盘混合物相共存的理论和计算机模拟研究

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We have studied the equation of state (EOS) and the equilibrium behavior of a two-component mixture of equal-sized, nonadditive hard disks with an interspecies collision diameter that is larger than that of each component. For this purpose, we have calculated the fifth virial coefficient by evaluating numerically the irreducible cluster integrals by a Monte Carlo method. This information is used to calculate both the virial equation of state and an equation of state based on a resummation of the virial expansion. Then, the fluid-fluid phase coexistence boundaries are determined by integrating the EOS so as to obtain the free energy of the system. Canonical and Gibbs ensemble Monte Carlo simulations over a wide range of nonadditivity are also performed in order to provide a benchmark to the theoretical predictions. (C) 2014 AIP Publishing LLC.
机译：我们研究了状态方程（EOS）和相等大小的非加成硬盘的两组分混合物的种间碰撞直径大于每个组分的碰撞行为的平衡行为。为此，我们通过蒙特卡罗方法对不可约簇积分进行了数值评估，从而计算出第五维里系数。该信息用于计算病毒状态方程和基于病毒扩展的恢复的状态方程。然后，通过积分EOS确定流体相共存边界，以获得系统的自由能。还进行了广泛的非可加性的Canonical和Gibbs合奏的Monte Carlo模拟，以便为理论预测提供基准。 （C）2014 AIP Publishing LLC。

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