Thermodynamic properties of the Williams, OPLS-AA, and MMFF94 all-atom force fields for normal alkanes

Keyphrases

• Thermodynamic Properties 100%
• Normal Alkanes 100%
• MMFF94 100%
• OPLS-AA 100%
• All-atom Force Field 100%
• Liquid Density 40%
• Fluid Phase Behavior 40%
• Monte Carlo Simulation 20%
• Methane 20%
• Alkanes 20%
• Quantum Mechanics 20%
• Octane 20%
• Force Field 20%
• Rare Gases 20%
• Functional Form 20%
• Vapor-liquid Equilibrium 20%
• Gibbs Ensemble 20%
• Lennard-Jones 20%
• Butane 20%
• Van Der Waals Interaction 20%
• Heat of Vaporization 20%
• Ethane 20%
• Pair Potential 20%
• Nonbonded 20%
• Large Deviations 20%
• Pentane 20%
• All-atom Model 20%
• Boiling Temperature 20%
• Heat of Sublimation 20%
• OPLS-AA Force Field 20%
• Configurational Bias Monte Carlo 20%
• Field Yield 20%

Chemistry

• Alkane 100%
• Phase Behavior 100%
• Methane 50%
• Phase Equilibria 50%
• Crystal Structure 50%
• Monte Carlo Method 50%
• Noble Gas Atom 50%
• Octane 50%
• Van Der Waals Force 50%
• Heat Of Vaporization 50%
• Configurational Bias Monte Carlo 50%
• Pair Potential 50%
• Pentane 50%
• Boiling 50%
• Quantum Mechanics 50%
• Statistical Ensemble 50%

Chemical Engineering

• Paraffin 100%