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Published in 2021 at "Energy & Fuels"
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...
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Keywords:
force fields;
using molecular;
ability selected;
evaluating ability ... See more keywords