title: Thermodynamic properties of liquid water from a polarizable intermolecular potential.
abstract: 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.
authors: Centre for Molecular Simulation, Swinburne University of Technology, PO Box 218, Hawthorn, Victoria 3122, Australia.
authors: Tesfaye M
authors: TM
authors: Yigzawe
authors: Richard J
authors: RJ
authors: Sadus
mesh_terms: D056004:Molecular Dynamics Simulation; D011312:Pressure; D013816:Thermodynamics; D014867:Water / Q000737:chemistry*
chemical_list: D014867:Water