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首页> 外文期刊>The Journal of Chemical Physics >Thermodynamics and simulation of hard-sphere fluid and solid: Kinetic Monte Carlo method versus standard Metropolis scheme
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Thermodynamics and simulation of hard-sphere fluid and solid: Kinetic Monte Carlo method versus standard Metropolis scheme

机译：硬球液和实体的热力学和仿真：动力学蒙特卡罗方法与标准大都市方案

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The paper aims at a comparison of techniques based on the kinetic Monte Carlo (kMC) and the conventional Metropolis Monte Carlo (MC) methods as applied to the hard-sphere (HS) fluid and solid. In the case of the kMC, an alternative representation of the chemical potential is explored [E. A. Ustinov and D. D. Do, J. Colloid Interface Sci. 366, 216 (2012)], which does not require any external procedure like the Widom test particle insertion method. A direct evaluation of the chemical potential of the fluid and solid without thermodynamic integration is achieved by molecular simulation in an elongated box with an external potential imposed on the system in order to reduce the particle density in the vicinity of the box ends. The existence of rarefied zones allows one to determine the chemical potential of the crystalline phase and substantially increases its accuracy for the disordered dense phase in the central zone of the simulation box. This method is applicable to both the Metropolis MC and the kMC, but in the latter case, the chemical potential is determined with higher accuracy at the same conditions and the number of MC steps. Thermodynamic functions of the disordered fluid and crystalline face-centered cubic (FCC) phase for the hard-sphere system have been evaluated with the kinetic MC and the standard MC coupled with the Widom procedure over a wide range of density. The melting transition parameters have been determined by the point of intersection of the pressure-chemical potential curves for the disordered HS fluid and FCC crystal using the Gibbs-Duhem equation as a constraint. A detailed thermodynamic analysis of the hard-sphere fluid has provided a rigorous verification of the approach, which can be extended to more complex systems. Published by AIP Publishing.
机译：本文旨在基于动力学蒙特卡罗（KMC）的技术和传统的大都市蒙特卡罗（MC）方法的比较，其应用于硬球（HS）流体和固体。在KMC的情况下，探索了化学潜力的替代表示[E. A.USTINOV和D. D. D. Do，J.Cropoid接口SCI。 366,216（2012）]，这不需要像拓扑测试粒子插入方法这样的外部程序。通过在系统上施加外部电位的细长箱中的分子模拟来实现对没有热力学积分的流体和实体的化学电位的直接评估，以减小箱子附近的颗粒密度。稀土地区的存在允许人们确定结晶相的化学电位，并且基本上增加了模拟箱中央区域中无序密集相的精度。该方法适用于Metropolis MC和KMC，但在后一种情况下，化学电位在相同条件和MC步骤的数量和MC步骤的数量下以更高的精度确定。用于硬球系统的无序流体和结晶面为中心立方（FCC）相位的热力学功能已经用动力学MC和标准MC与宽范围的密度相结合。通过使用Gibbs-Duemem方程作为约束，通过对无序的HS流体和FCC晶体的压力化学潜在曲线的交叉点确定了熔化的转变参数。硬球体的详细热力学分析提供了对方法的严格验证，该方法可以扩展到更复杂的系统。通过AIP发布发布。

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