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首页> 外文期刊>The Journal of Chemical Physics >Comprehensive representation of the Lennard-Jones equation of state based on molecular dynamics simulation data
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Comprehensive representation of the Lennard-Jones equation of state based on molecular dynamics simulation data

机译：基于分子动力学仿真数据的leennard-jones方程的综合代表

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The equation of state (EoS) of the Lennard-Jones fluid is calculated using a new set of molecular dynamics data which extends to higher temperature than in previous studies. The modified Benedict-Webb-Rubin (MBWR) equation, which goes up to ca. T similar to 6, is reparametrized with new simulation data. A new analytic form for the EoS, which breaks the fluid range into two regions with different analytic forms and goes up to ca. T similar or equal to 35, is also proposed. The accuracy of the new formulas is at least as good as the MBWR fit and goes to much higher temperature allowing it to now encompass the Amagat line. The fitted formula extends into the high temperature range where the system can be well represented by inverse power potential scaling, which means that our specification of the equation of state covers the entire (rho, T) plane. Accurate analytic fit formulas for the Boyle, Amagat, and inversion curves are presented. Parametrizations of the extrema loci of the isochoric, C-V, and isobaric, C-P, heat capacities are given. As found by others, a line maxima of C-P terminates in the critical point region, and a line of minima of C-P terminates on the freezing line. The line of maxima of C-V terminates close to or at the critical point, and a line of minima of C-V terminates to the right of the critical point. No evidence for a divergence in C-V in the critical region is found. Published by AIP Publishing.
机译：使用新的一组分子动力学数据计算Lennard-Jones流体的状态（EOS）的等式，该数据延伸至更高的温度，而不是先前的研究。改进的本尼迪克特-Webb-Rubin（MBWR）方程，其达到CA. T类似于6，是具有新模拟数据的重新处理。 EOS的一种新的分析形式，它将流体范围与不同的分析形式打入两个区域，并达到CA.也提出了类似或等于35。新公式的准确性至少与MBWR适合一样好，并且允许它允许它涵盖amagat线。拟合式延伸到高温范围内，其中系统可以通过逆动力潜力缩放优质地表示，这意味着我们的状态等式的规范覆盖了整个（RHO，T）平面。提出了博伊尔，amagat和反演曲线的准确分析配方。给出了Isochoric，C-V和等因素，C-P，热容量的极值基因座的参数化。由其他人发现，C-P的线最大值终止于临界点区域，并且在冰箱线上终止于C-P的线。 C-V的最大线终止于临时点或在临界点，并且C-V的最小线终止于临界点的右侧。没有发现在关键区域中的C-V中发散的证据。通过AIP发布发布。

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