The Journal of Chemical Physics · 2006 · 34 citations · 33 references
Natural SciencesChemistryPhysicsCondensed Matter PhysicsPhysical ChemistryThermodynamicsPhase ChangePhase Changes Of WaterPhase EquilibriaPhase TransitionsSolid-state Phase TransitionsStates Of MatterCanonical EnsembleCanonical Ensemble SamplingElectric Field UniformityField Strength DependenceGrand Canonical EnsembleHeat CapacityHeat Capacity DeterminationOrder Parameter Analysis
We study the water octamer in a uniform electric field using the all-exchanges parallel tempering Monte Carlo method in the canonical ensemble. The heat capacity, quenched energy configurations, and the order parameter Q(4) are employed to understand the phase changes observed as a function of temperature and the strength of the applied electric field. At a low field strength of 0.1 V A(-1) a solidlike to liquidlike "melting" transition is detected. The corresponding heat capacity peak appears around 206 K, where Q(4) shows a significant change of slope. For E> or =0.5 V A(-1) such features are absent. However, at E=0.5 V A(-1) we find a solidlike to solidlike transition between cubic and extended structures around T approximately 25 K.
33