Glass and Time, IMFUFA, Department of Science and Environment, Roskilde University, P.O. Box 260, DK-4000 Roskilde, Denmark.
J Chem Phys. 2018 Sep 21;149(11):114502. doi: 10.1063/1.5043548.
This paper continues the investigation of the exponentially repulsive EXP pair-potential system of Paper I [A. K. Bacher , J. Chem. Phys. , 114501 (2018)] with a focus on isomorphs in the low-temperature gas and liquid phases. As expected from the EXP system's strong virial potential-energy correlations, the reduced-unit structure and dynamics are isomorph invariant to a good approximation. Three methods for generating isomorphs are compared: the small-step method that is exact in the limit of small density changes and two versions of the direct-isomorph-check method that allows for much larger density changes. Results from the latter two approximate methods are compared to those of the small-step method for each of the three isomorphs generated by 230 one percent density changes, covering one decade of density variation. Both approximate methods work well.
本文延续了文献[1]（A. K. Bacher，J. Chem. Phys.，114501（2018））对具有强 Virial 势能相关性的指数排斥 EXP 对势能系统的研究，重点研究低温气体和液体相中的同构体。正如 EXP 系统所预期的那样，约化单位结构和动力学在很大程度上是同构不变的。比较了三种生成同构体的方法：小步长方法在密度变化较小时是精确的，以及两种直接同构检验方法的版本，它们允许更大的密度变化。对于通过 230 次 100%密度变化生成的三个同构体中的每一个，都比较了后两种近似方法和小步长方法的结果，涵盖了一个密度变化的十年。这两种近似方法都运行良好。
[1]：A. K. Bacher, J. Chem. Phys., 114501 (2018)
