"Evaluating the Ability of Selected Force Fields to Simulate Hydrocarbons as a Function of Temperature and Pressure Using Molecular Dynamics"

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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... Click to show full abstract

Keywords: force fields; using molecular; ability selected; evaluating ability

Journal Title: Energy & Fuels
Year Published: 2021

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