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Development and Application of a ReaxFF Reactive Force Field for Hydrogen Combustion

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Download Hi-Res ImageDownload to MS-PowerPointCite This:J. Phys. Chem. A 2011, 115, 6, 960-972
    A: Dynamics, Clusters, Excited States

    Development and Application of a ReaxFF Reactive Force Field for Hydrogen Combustion
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    Department of Mechanical and Nuclear Engineering, The Pennsylvania State University, University Park, Pennsylvania 16802, United States
    *E-mail: [email protected]
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    The Journal of Physical Chemistry A

    Cite this: J. Phys. Chem. A 2011, 115, 6, 960–972
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    https://doi.org/10.1021/jp108325e
    Published January 25, 2011
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    Abstract

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    To investigate the reaction kinetics of hydrogen combustion at high-pressure and high-temperature conditions, we constructed a ReaxFF training set to include reaction energies and transition states relevant to hydrogen combustion and optimized the ReaxFF force field parameters against training data obtained from quantum mechanical calculations and experimental values. The optimized ReaxFF potential functions were used to run NVT MD (i.e., molecular dynamics simulation with fixed number of atoms, volume, and temperature) simulations for various H2/O2 mixtures. We observed that the hydroperoxyl (HO2) radical plays a key role in the reaction kinetics at our input conditions (T ≥ 3000 K, P > 400 atm). The reaction mechanism observed is in good agreement with predictions of existing continuum-scale kinetic models for hydrogen combustion, and a transition of reaction mechanism is observed as we move from high pressure, low temperature to low pressure, high temperature. Since ReaxFF derives its parameters from quantum mechanical data and can simulate reaction pathways without any preconditioning, we believe that atomistic simulations through ReaxFF could be a useful tool in enhancing existing continuum-scale kinetic models for prediction of hydrogen combustion kinetics at high-pressure and high-temperature conditions, which otherwise is difficult to attain through experiments.

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    Supporting Information

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    Optimized force field, which can be run on the standalone ReaxFF program (available from the authors on request) and requires modification in the lone pair potential function to be run with LAMMPS, as indicated in this manuscript, and figures showing the energy barrier prediction of ReaxFF and QM for hydrogen exchange reactions R5 and R6. This material is available free of charge via the Internet at http://pubs.acs.org.

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    The Journal of Physical Chemistry A

    Cite this: J. Phys. Chem. A 2011, 115, 6, 960–972
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    https://doi.org/10.1021/jp108325e
    Published January 25, 2011
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