forked from lijiext/lammps
31 lines
1.1 KiB
Plaintext
31 lines
1.1 KiB
Plaintext
Disclaimer: Using these force fields for systems they
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have not been explicitly trained against may produce
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unrealistic results. Please see the README file in
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each subdirectory for more detailed information.
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Ammonia Borane:
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The follow information is reproduced from:
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"Weismiller, M.R.; van Duin, A.C.T.; Lee, J.;
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Yetter, R.A. J. Phys. Chem. A 2010, 114, 5485-5492"
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- QM data were generated describing the single and
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(if relevant) double and triple bond dissociation
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for all B/N/O/H combinations. These data were used
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to derive initial ReaxFF bond parameters, and all
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calculations were performed using DFT with the B3LYP
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functional and the Pople 6-311G** basis set.
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- The training set was then extended with QM data
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describing angular distortions in a set of small
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AB-related (AB = H3N-BH3) molecules. These data
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were used to derive the initial ReaxFF angular
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parameters.
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- The training set was extended with reaction barriers
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for key reaction steps such as H2 release
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from AB, dimerization of H2B-NH2 and reaction
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energies associated with H2 release from AB and with AB
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oxidation.
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