PHASE-TRANSITIONS OF WATER AT CONSTANT EXCESS CHEMICAL-POTENTIAL - AN APPLICATION OF GRAND MOLECULAR-DYNAMICS

The grand molecular dynamics (GMD) method has been extended and applied to examine the chemical potential and temperature dependence of a three-site water model in dense phase. The study demonstrates the utility of GMD in the study of phase transitions. Cuts through the phase diagram of water in terms of temperature, as well as excess chemical potential, are obtained. The density maximum of water just above freezing is well reproduced. High-pressure glass forms of solid ice are also examined.