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arXiv 1710.03332cond-mat.stat-mech
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方阱流体亥姆霍兹自由能高温膨胀系数的微正则系综计算机模拟

Microcanonical-ensemble computer simulation of the high-temperature expansion coefficients of the Helmholtz free-energy of a Square-well fluid

Francisco Sastre, Elizabeth Moreno-Hilario, Maria Guadalupe Sotelo-Serna, Alejandro Gil-Villegas

摘要:

本文用微正则化方法(MCE)计算了方阱(SW)流体亥姆霍兹自由能的微扰项$A_i$。MCE方法提供了一个非常有效和准确的程序,用于确定离散势系统,如SW流体的扰动项,并超过标准的NVT正则Enhancement Monte Carlo方法,允许计算前六个扩展项。结果的情况下,SW潜在的有吸引力的范围$1.1 \le λ\le 1.8$。利用$A_i$的MCE值的半经验表示,我们还讨论了确定该体系相图的准确性。

英文摘要:

The Microcanonical Ensemble computer simulation method (MCE) is used to evaluate the perturbation terms $A_i$ of the Helmholtz free energy of a Square-Well (SW) fluid. The MCE method offers a very efficient and accurate procedure for the determination of perturbation terms of discrete-potential systems such as the SW fluid and surpass the standard NVT Canonical Ensemble Monte Carlo method, allowing the calculation of the first six expansion terms. Results are presented for the case of a SW potential with attractive ranges $1.1 \le λ\le 1.8$. Using semiempirical representation of the MCE values for $A_i$, we also discuss the accuracy in the determination of the phase diagram of this system.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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