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Molecular dynamics simulation of liquid CH<sub>3</sub>F, CHF<sub>3</sub>, CH<sub>3</sub>Cl, CH<sub>3</sub>CN, CO<sub>2</sub>and CS<sub>2</sub>with new pair potentials
109
Citations
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References
1984
Year
EngineeringNew Pair PotentialsMolecular Dynamics SimulationComputational ChemistryChemistryMolecular DynamicsReorientational Correlation TimesMolecular ThermodynamicsMolecular SimulationMolecular KineticsPhysicsPhysical ChemistryStatic StructureMolecular MechanicQuantum ChemistryNatural SciencesSelf-diffusion CoefficientHydrogen-bonded LiquidChemical Thermodynamics
Abstract Results of molecular dynamics simulations are reported for CH3F, CHF3, CH3Cl, CH3CN, CO2 and CS2. The intermolecular pair potentials used in these calculations were derived with a new model which was introduced recently. The calculated data on thermodynamics, static structure, self-diffusion coefficient and reorientational correlation times are compared with experimental and other molecular dynamics results.
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