Prediction of sound velocity and compressibility via molecular simulation at fixed entropy

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• 作者：Babak Fazelabdolabadi ; Alireza Bahramian
• 关键词：Monte Carlo ; Isentropic properties ; Speed of sound ; Thermodynamics
• 刊名：Fluid Phase Equilibria
• 出版年：2010
• 出版时间：25 June 2010
• 年：2010
• 卷：293
• 期：2
• 页码：262-264
• 全文大小：160 K

文摘

A molecular-level simulation route is proposed to compute the isentropic thermodynamic properties in a fluid system by Monte Carlo simulation at fixed entropy. The method involves computation of the pressure response of a system to an infinitesimal change in system density by introduction of a single molecule, while retaining the system volume as well as the absolute molar entropy. The probability for accepting a change in temperature during the Monte Carlo moves was weighted against the argument proposed by Smith et al. [W.R. Smith, M. Lísal, I. Nezbeda, Chem. Phys. Lett. 426 (2006) 436–440]. Application to fluid argon has confirmed superior accuracy for the technique within the gas state to yield results within 1.2 % of the measured values for the range of thermodynamic conditions investigated.