Electric field effects on hydrogen/methane oxidation: A reactive force field based molecular dynamics study

FZ Sun and WL Zeng, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 45, 20194-20199 (2020).

DOI: 10.1016/j.ijhydene.2019.12.145

In the study, molecular dynamics simulations associated with reactive force fields are performed to examine the effect of an imposed electric field at different strengths upon the reactive systems of hydrogen/methane mixture oxidation. Temporal evolution results regarding the initial species evidence the distinct alteration of external electric effects to the consumption rates and the reaction-starting time of the reactants in hydrogen/methane oxidation systems. Significantly, hydrogen molecules play contrasting roles under electric and electric- free reactions. The discoveries about the various categories of intermediate radicals and the differences in the temporal progress reveal that the introduction of an electric field to the reactive system modifies the diversities and generation trends of intermediate radicals and alters the reaction rates by affecting the reaction pathways. Different unique species are formed under electric fields of different strength. The current findings prove and support that molecular dynamics simulation associated with reactive force field is a feasible and promising technique for detailed investigation into combustion/oxidation reaction kinetics, involving high temperature and pressure. (C) 2020 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.

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