Evaluating the Ability of Selected Force Fields to Simulate Hydrocarbons as a Function of Temperature and Pressure Using Molecular Dynamics
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DOI: 10.1021/acs.energyfuels.0c03363
Abstract: The ability of both nonreactive (OPLS-AA) and reactive (AIREBO-M and ReaxFF) force fields to model pure hydrocarbon fluids at various temperatures and pressures was assessed using molecular dynamic... read more here.
Keywords: force fields; using molecular; ability selected; evaluating ability ... See more keywords