Molecular Physics · 1985 · 785 citations · 21 references
EngineeringSize DependenceExperimental ThermodynamicsComputational ChemistryChemistrySimple LiquidMolecular DynamicsThermodynamic ModellingFluid PropertiesMolecular ThermodynamicsNumerical SimulationMolecular SimulationThermodynamicsBiophysicsMonte Carlo SimulationsTip4p Potential FunctionPhysicsMonte CarloPhysical ChemistryMultiphase FlowHeat TransferLiquid WaterConfined Water HydrodynamicsNatural SciencesMonte Carlo MethodApplied PhysicsTip4p WaterChemical ThermodynamicsThermophysical PropertyMultiscale Modeling
Abstract A series of Monte Carlo simulations has been carried out to characterize the temperature and size dependence of the results for liquid water using the TIP4P potential function. Five temperatures from -25 to 100°C and four system sizes from 64 to 512 molecules have been studied. Comparisons are made with experimental thermodynamic and structural data as well as results of prior simulations.
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