Fluid Phase Equilibria, Vol.293, No.2, 262-264, 2010
Prediction of sound velocity and compressibility via molecular simulation at fixed entropy
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. Lisal, 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. (C) 2010 Elsevier B.V. All rights reserved.