lammps

History

Axel Kohlmeyer 568b67eee9 include citation for reference paper into pair style momb		2017-03-23 12:00:53 -04:00
..
Ag_O1X5.5_O2X0.55.eam.fs	make pair style momb example follow LAMMPS conventions more closely	2017-03-23 11:50:10 -04:00
README	rename zhou to momb in examples	2017-03-23 10:18:15 -04:00
in.system	make pair style momb example follow LAMMPS conventions more closely	2017-03-23 11:50:10 -04:00
log.17Mar2017.system.g++.1	include citation for reference paper into pair style momb	2017-03-23 12:00:53 -04:00
log.17Mar2017.system.g++.4	include citation for reference paper into pair style momb	2017-03-23 12:00:53 -04:00
system.data	rename zhou to momb in examples	2017-03-23 10:18:15 -04:00

README

pair_style momb example
=================

This folder contains a example of the use of pair_style momb for system
containing Ag, ethylene glycol (EG) and polyvinylpyrrolidone (PVP).
The pair_style is designed for the interaction between metals and organic
compounds. For this Ag-EG-PVP system, we use pair_style momb for the
interaction between Ag and the oxygen atom in EG and PVP, as described in
the publication listed below.

Zhou, Ya, Wissam A. Saidi, and Kristen A. Fichthorn.
"A force field for describing the polyvinylpyrrolidone-mediated solution-phase
synthesis of shape-selective Ag nanoparticles."
The Journal of Physical Chemistry C 118, no. 6 (2014): 3366-3374.
http://pubs.acs.org/doi/abs/10.1021/jp412098n

Other potentials used for this Ag-EG-PVP system includes the
EAM, Morse, and CHARMM potential. We note that the EAM potential file,
'Ag_O1X5.5_O2X0.55.eam.fs', also contains the information about the
one-way electron density donation from the oxygen atoms to Ag atoms.