Isochoric Temperature Differentials from the Computed Density of the Extended Simple Point Charge Model of Water

Abstract

The temperature dependent density profile of liquid water is investigated for the SPC/E model in the vicinity of its density maximum. Isochoric temperature differentials and the differences in the number of neighbours with temperature, are computed and compared with X-ray scattering results. The successes and failings of the model help to the understanding of the implications of the aforementioned functions, and highlight the needed changes of the force field. The work also explores convergence of the computed density in current molecular dynamics simulations.