LAMMPS_Builder
Author(s)
Ewen, James
Echeverri Restrepo, Sebastian
Type
Software
Abstract
This software is suitable as a starting point for performing confined nonequilibrium molecular dynamics (NEMD) simulations of organic friction modifier (OFM) films adsorbed to iron surfaces, separated by a layer of n-alkane molecules:
This software generates a LAMMPS datafile and basic input file containing:
* Two a-Fe or a-Fe2O3 slabs with/without random nanoscale roughness
* Two OFM monolayers above/below bottom/top slabs
* A central region of n-alkanes
https://doi.org/10.5281/zenodo.1043868
This software generates a LAMMPS datafile and basic input file containing:
* Two a-Fe or a-Fe2O3 slabs with/without random nanoscale roughness
* Two OFM monolayers above/below bottom/top slabs
* A central region of n-alkanes
https://doi.org/10.5281/zenodo.1043868
Date Issued
2017-11-08
Citation
2017
Sponsor
Engineering and Physical Sciences Research Council
Engineering and Physical Sciences Research Council
Grant Number
CASE Studentship
Subjects
LAMMPS
Molecular Dynamics