Development of Polarizable Water Force Fields for Phase Equilibrium Calculations

Keyphrases

• 4-point 37%
• Ambient Conditions 25%
• Canonical Ensemble 12%
• Coexistence Curve 25%
• Coexistence Line 12%
• Dielectric Constant 25%
• Dipole 12%
• Electronic Configuration 12%
• Field Yield 25%
• Fixed Charge 12%
• Fluctuating Charge 12%
• Force Field 100%
• Heat of Vaporization 12%
• Hexamer 12%
• Interaction Parameter 12%
• Intermolecular Potential 37%
• Isobaric-isothermal Ensemble 12%
• Lennard-Jones Interaction 12%
• Liquid Density 12%
• Liquid Phase 25%
• Liquid Structure 12%
• Liquid Water Structure 12%
• Low Temperature 12%
• Maximum Density 12%
• Minimum Energy 12%
• Molecular Dipole Moment 12%
• Monte Carlo Simulation 12%
• Near-critical Region 12%
• Oxygen Vacancy Sites 12%
• Partial Charges 12%
• Phase Equilibria Modelling 100%
• Point Charge 75%
• Polarizable 12%
• Polarizable Force Field 25%
• Polarizable Water 100%
• Room Temperature 12%
• Saturated Liquid Density 12%
• Saturated Vapor Density 12%
• Simple Point 75%
• Simulation Study 12%
• Vapor-liquid Coexistence 25%
• Vapor-liquid Equilibrium 12%
• Water Forces 100%
• Water Model 12%
• Water Type 12%

Chemistry

• Ambient Reaction Temperature 33%
• Canonical Ensemble 33%
• Dielectric Constant 66%
• Dioxygen 33%
• Dipole Moment 33%
• electronics 66%
• Gibbs Free Energy 33%
• Heat of Vaporization 33%
• Intermolecular Potential 100%
• Isothermal Ensemble 33%
• Lennard-Jones 33%
• Liquid Structure 33%
• Liquid Water 33%
• Monte Carlo Method 33%
• Permittivity 66%
• Phase Equilibria 100%
• Saturated Liquid 33%
• Saturated Vapor 33%

Material Science

• Density 50%
• Density of Gases 50%
• Energy Levels 50%
• Gibbs Free Energy 50%
• Liquid Water 50%
• Permittivity 100%