Departamento de Física and Instituto de Computación Científica Avanzada (ICCAEx), Universidad de Extremadura, E-06006 Badajoz, Spain.
University of Western Australia, Crawley WA 6009, Australia.
Phys Rev E. 2017 Dec;96(6-1):062603. doi: 10.1103/PhysRevE.96.062603. Epub 2017 Dec 6.
A proposal to link the equation of state of a monocomponent hard-disk fluid to the equation of state of a polydisperse hard-disk mixture is presented. Event-driven molecular dynamics simulations are performed to obtain data for the compressibility factor of the monocomponent fluid and of 26 polydisperse mixtures with different size distributions. Those data are used to assess the proposal and to infer the values of the compressibility factor of the monocomponent hard-disk fluid in the metastable region from those of mixtures in the high-density region. The collapse of the curves for the different mixtures is excellent in the stable region. In the metastable regime, except for two mixtures in which crystallization is present, the outcome of the approach exhibits a rather good performance. The simulation results indicate that a (reduced) variance of the size distribution larger than about 0.01 is sufficient to avoid crystallization and explore the metastable fluid branch.
提出了一种将单组分硬磁盘流体的状态方程与多分散硬磁盘混合物的状态方程联系起来的方法。进行了事件驱动的分子动力学模拟，以获得单组分流体和 26 种不同尺寸分布的多分散混合物的压缩因子数据。这些数据用于评估该方法，并从高密度区域混合物的压缩因子推断出单组分硬磁盘流体在亚稳区的压缩因子值。在稳定区，不同混合物的曲线很好地崩溃。在亚稳区，除了存在结晶的两种混合物外，该方法的结果表现出相当好的性能。模拟结果表明，尺寸分布的（减小的）方差大于约 0.01 足以避免结晶并探索亚稳流体分支。
