A force-field description of short-range repulsions for high density alkane molecular dynamics simulations

Keyphrases

• Ab Initio Calculations 33%
• Ab Initio Computations 33%
• Alkanes 100%
• Atom Pairs 33%
• Butane 33%
• Experimental Temperature 33%
• Field Description 100%
• Fitting Method 33%
• Force Field 100%
• Function Parameters 33%
• Geometric Mean 33%
• H Atoms 33%
• High Density 100%
• Interaction Energy 66%
• Interaction Force 33%
• Low Density 33%
• Methane 66%
• Molecular Dynamics Simulation 100%
• Morse Function 33%
• Morse Potential 33%
• Pair Potential 33%
• Potential Energy Surface 66%
• Repulsive Interaction 33%
• Set-based 33%
• Short-range Repulsion 100%
• Thermodynamic Data 33%
• Thermodynamic Functions 33%
• Van Der Waals 33%
• Van Der Waals Potential 33%
• Yield Parameters 33%

Chemistry

• Ab Initio Calculation 33%
• Alkane 100%
• Methane 66%
• Molecular Dynamics 100%
• Morse Potential 33%
• Pair Potential 33%
• Potential Energy Surface 66%
• Van Der Waals Potential 33%