Thermodynamic properties of diamond and wurtzite model fluids from computer simulation and thermodynamic perturbation theory
Thermodynamic properties of diamond and wurtzite model fluids from computer simulation and thermodynamic perturbation theory
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计算机模拟和热力学摄动理论的金刚石和纤锌矿模型流体的热力学性质
DOI：
10.1016/j.physa.2017.10.016
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发表时间：
2018-03
期刊：
影响因子：
--
通讯作者：
JR Solana
中科院分区：
文献类型：
--
作者：
S Zhou;JR Solana
蒙特卡罗NVT模拟已经被执行，以获得流体亥姆霍兹自由能的逆温度膨胀的热力学和结构性质以及高达三阶的微扰系数，以及文献中提出的金刚石和纤锌矿晶格的潜在模型。这些数据用于分析耦合参数级数展开 (CPSE) 的性能。主要发现总结如下：（1）CPSE为所考虑的潜在模型提供了亥姆霍兹自由能逆温度膨胀中前三个系数的准确预测，并且当CPSE在二阶或三阶截断时，可以更准确地预测这些流体的热力学性质。 (2) Barker-Henderson (BH) 公式适用于确定强排斥势核的有效硬球直径，但其性能随着势核软度的增加而恶化。 (3) 对于某些热力学性质，一阶 CPSE 对于尾部由排斥相互作用主导的金刚石势比对于尾部由吸引相互作用主导的势效果更好。然而，一阶 CPSE 对于两种潜在模型的过剩内能和定容过剩热容提供的结果并不令人满意。
Monte CarloNVTsimulations have been performed to obtain the thermodynamic and structural properties and perturbation coefficients up to third order in the inverse temperature expansion of the Helmholtz free energy of fluids with potential models proposed in the literature for diamond and wurtzite lattices. These data are used to analyze performance of a coupling parameter series expansion (CPSE). The main findings are summarized as follows, (1) TheCPSEprovides accurate predictions of the first three coefficient in the inverse temperature expansion of Helmholtz free energy for the potential models considered and the thermodynamic properties of these fluids are predicted more accurately when theCPSEis truncated at second or third order. (2) The Barker–Henderson (BH) recipe is appropriate for determining the effective hard sphere diameter for strongly repulsive potential cores, but its performance worsens with increasing the softness of the potential core. (3) For some thermodynamic properties the first-orderCPSEworks better for the diamond potential, whose tail is dominated by repulsive interactions, than for the potential, whose tail is dominated by attractive interactions. However, the first-orderCPSEprovides unsatisfactory results for the excess internal energy and constant-volume excess heat capacity for the two potential models.
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