Thermophysical properties of the SPC/E model of water between 250 and 400 K at pressures up to 1000 MPa

Abstract

This work explores the thermophysical properties of the SPC/E model of water at temperatures between 250 and 400 K and at pressure from 0.1 to 1000 MPa. From a series of Molecular Dynamics simulations (in the NPT ensemble and also in the NVT ensemble), the constant pressure and constant volume heat capacity, the isobaric expansion coefficient, the isothermal compressibility, and the speed of sound are obtained from fluctuation formulas and thermodynamic numerical derivatives and compared with available experimental data.