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Using molecular dynamics simulations with a ReaxFF reactive force field to develop a kinetic mechanism for ammonia borane oxidation

https://doi.org/10.1016/j.proci.2012.06.030

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What this work says

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ReaxFF: A Reactive Force Field for Hydrocarbons

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Thermodynamic Properties of Molecular Borane Amines and the [BH4-][NH4+] Salt for Chemical Hydrogen Storage Systems from ab Initio Electronic Structure Theory

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ReaxFF Reactive Force Field Development and Applications for Molecular Dynamics Simulations of Ammonia Borane Dehydrogenation and Combustion

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