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Practical hyperdynamics method for systems with large changes in potential energy
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DOI：10.1063/1.4903787.png)
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Abstract
En 中文
A practical hyperdynamics method is proposed to accelerate systems with highly endothermic and exothermic reactions such as hydrocarbon pyrolysis and oxidation reactions. In this method, referred to as the adaptive hyperdynamics (AHD) method, the bias potential parameters are adaptively updated according to the change in potential energy. The approach is intensively examined for JP-10 (exo-tetrahydrodicyclopentadiene) pyrolysis simulations using the ReaxFF reactive force field. Valid boost parameter ranges are clarified as a result. It is shown that AHD can be used to model pyrolysis at temperatures as low as 1000 K while achieving a boost factor of around 10(5). (C) 2014 AIP Publishing LLC.
Keywords:
MOLECULAR-DYNAMICS SIMULATIONS
REACTIVE FORCE-FIELD
TEMPERATURE-ACCELERATED DYNAMICS
PARALLEL REPLICA DYNAMICS
REAXFF
COMBUSTION
JP-10
PYROLYSIS
MECHANISM
KINETICS
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