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

Mathematics

• Molecular Dynamics Simulation 100%
• Force Field 82%
• Potential Energy Surface 41%
• Methane 40%
• Range of data 39%
• Van Der Waals 37%
• Interaction 28%
• Thermodynamics 27%
• Ab Initio Calculations 22%
• Morse Potential 21%
• Energy 17%
• Morse Function 17%
• Dimer 16%
• Geometric mean 14%
• Experimental Results 12%
• Predict 12%
• Experiment 9%
• Performance 7%

Chemical Compounds

• Potential Energy Surface 61%
• Van Der Waals Potential 56%
• Alkane 54%
• Methane 51%
• Morse Potential 51%
• Molecular Dynamics 47%
• Simulation 40%
• Thermodynamics 40%
• Energy 30%
• Ab Initio Calculation 28%
• Force 21%
• Reaction Yield 13%