Centre for Molecular Simulation, Swinburne University of Technology, PO Box 218, Hawthorn, Victoria 3122, Australia.
J Chem Phys. 2013 Jan 28;138(4):044503. doi: 10.1063/1.4779295.
Molecular dynamics simulation results are reported for the pressure, isothermal pressure coefficient, thermal expansion coefficient, isothermal and adiabatic compressibilities, isobaric and isochoric heat capacities, Joule-Thomson coefficient and speed of sound of liquid water using a polarizable potential [Li et al., J. Chem. Phys. 127, 154509 (2007)]. These properties were obtained for a wide range of temperatures and pressures at a common liquid density using the treatment of Lustig [J. Chem. Phys. 100, 3048 (1994)] and Meier and Kabelac [J. Chem. Phys. 124, 064104 (2006)], whereby thermodynamic state variables are expressible in terms of phase-space functions determined directly from molecular dynamics simulations. Comparison with experimental data indicates that the polarizable potential can be used to predict most thermodynamic properties with a very good degree of accuracy.
报道了使用极化势[Li 等人，J. Chem. Phys. 127, 154509（2007）]对液态水的压力、等温压力系数、热膨胀系数、等温压缩率和绝热压缩率、定压和定容比热容、焦耳-汤姆逊系数和声速的分子动力学模拟结果。这些性质是在使用 Lustig [J. Chem. Phys. 100, 3048（1994）]和 Meier 和 Kabelac [J. Chem. Phys. 124, 064104（2006）]的处理方法，在常见液态密度下的宽温度和压力范围内获得的，由此热力学状态变量可以表示为直接从分子动力学模拟确定的相空间函数。与实验数据的比较表明，极化势可用于以非常高的准确度预测大多数热力学性质。
