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arXiv · 1710.03332

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
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Abstract

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 $1.1 \le \lambda \le 1.8$. 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.

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Francisco Sastre, Elizabeth Moreno-Hilario, Maria Guadalupe Sotelo-Serna, Alejandro Gil-Villegas. 2017-10-09. Microcanonical-ensemble computer simulation of the high-temperature expansion coefficients of the Helmholtz free-energy of a Square-well fluid. https://doi.org/10.1080/00268976.2017.1392051

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