EXISTENCE OF A DENSITY MAXIMUM IN EXTENDED SIMPLE POINT-CHARGE WATER

Simulations of water using the exnteded simple point charge (SPC/E) model at temperatures between 190 and 330 K were performed using molecular dynamics techniques. A maximum in the density at 1 bar pressure was found to occur at 235 K. The energies and diffusivities are also reported. The SPC/E-modeled water exhibits a glass transition ∼177 K. No crystallization events were observed during the course of the long simulations. © 1994 American Institute of Physics.