Isothermal–isobaric molecular dynamics simulation of liquid water

Abstract

Results of the first isothermal–isobaric molecular dynamics simulation of water are reported. Water molecules are assumed to be flexible and to interact via a sum of pairwise interatomic potentials. Extensive runs for 256 molecules at 298 and 373 K and 1 bar give satisfactory agreement with observed properties of liquid water as diverse as density, internal energy, heat capacity, compressibility, pair correlation functions, diffusion coefficient, vibrational spectrum, relative permittivity, and dielectric relaxation spectra. The nonlinear dependence of the relative permittivity on the electric field is also computed by means of fluctuation–dissipation relations.