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Histogram reweighting and finite-size scaling study of the Lennard-Jones fluids

机译：Lennard-Jones流体的直方图加权和有限尺寸缩放研究

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Phase diagrams and critical constants for the long-range corrected, the truncated, and the truncated and shifted Lennard-Jones fluids with various values of the potential cutoff were computed from molecular simulations. Critical parameters were obtained from mixed-field finite-size scaling analysis. Multiple histogram reweighting was used to compute the phase envelop at temperatures well below criticality. For the long-range corrected fluid, the coexistence curve is systematically shifted to higher chemical potentials for a cutoff of 5.0 sigma compared with that for a cutoff of 2.5 sigma. The difference in the critical temperature for the truncated and truncated and shifted potentials decreases from 10 to 3.6% as the cutoff increases from 2.5 sigma to 3.5 sigma. The critical temperature for the long-range corrected fluid is about 1.4% larger than that for the truncated fluid with a cutoff of 5.0 sigma. The average absolute deviations of the coexistence densities between the truncated and long-range corrected fluid with r(c) = 5.0 sigma are about 0.8 and 1% for the vapor and liquid branches, respectively. This indicates that the truncated Lennard-Jones fluid with a cutoff of 5.0 sigma is a reasonable quantitative approximation to the full Lennard-Jones fluid. (C) 2001 Elsevier Science B.V. All rights reserved. [References: 30]
机译：通过分子模拟计算了具有各种潜在截止值的Lennard-Jones流体的长程校正，截断，截断和移位的Lennard-Jones流体的相图和临界常数。关键参数是从混合场有限尺寸缩放分析中获得的。在远低于临界温度的温度下，使用多个直方图重加权来计算相位包络。对于远程校正的流体，共存曲线被系统地转移到更高的化学势（截止值为5.0σ），而截止值为2.5σ。随着截断值从2.5σ增加到3.5σ，截断，截断和移位电位的临界温度差从10％降低到3.6％。远程校正流体的临界温度比截断值为5.0 sigma的截断流体的临界温度高约1.4％。对于蒸气和液体分支，r（c）= 5.0 sigma的截断和长距离校正流体之间共存密度的平均绝对偏差分别约为0.8％和1％。这表明截断值为5.0 sigma的截断的Lennard-Jones流体是对整个Lennard-Jones流体的合理定量近似。 （C）2001 Elsevier Science B.V.保留所有权利。 [参考：30]

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