forked from lijiext/lammps
21 lines
993 B
Plaintext
21 lines
993 B
Plaintext
pair_style momb example
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This folder contains a example of the use of pair_style momb for system
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containing Ag, ethylene glycol (EG) and polyvinylpyrrolidone (PVP).
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The pair_style is designed for the interaction between metals and organic
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compounds. For this Ag-EG-PVP system, we use pair_style momb for the
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interaction between Ag and the oxygen atom in EG and PVP, as described in
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the publication listed below.
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Zhou, Ya, Wissam A. Saidi, and Kristen A. Fichthorn.
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"A force field for describing the polyvinylpyrrolidone-mediated solution-phase
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synthesis of shape-selective Ag nanoparticles."
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The Journal of Physical Chemistry C 118, no. 6 (2014): 3366-3374.
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http://pubs.acs.org/doi/abs/10.1021/jp412098n
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Other potentials used for this Ag-EG-PVP system includes the
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EAM, Morse, and CHARMM potential. We note that the EAM potential file,
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'Ag_O1X5.5_O2X0.55.eam.fs', also contains the information about the
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one-way electron density donation from the oxygen atoms to Ag atoms.
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