Molecular simulation of gas solubility in nitrile butadiene rubber - supporting information

dataset

posted on 2016-12-06, 01:23 authored by Musab KhawajaMusab Khawaja, a.sutton@imperial.ac.uk, a.mostofi@imperial.ac.uk

Supporting information for paper published in Journal of Physical Chemistry B (Nov 16), "Molecular simulation of gas solubility in nitrile butadiene rubber".

Includes

- Initial structures generated in Materials Studio, in LAMMPS data file format

- LAMMPS scripts used to equilibrate structures, at STP and elevated conditions.

- Free volume analysis code. Places probe at points on a cubic grid, looks for closest polymer atom, if atom is more than a critical radius away, then the point is free volume.

- Modified 'tpi.c' from gromacs; allows the computation of the solubility using the free volume biased technique detailed in the paper.

Funding

EPSRC EP/G036888/1 and Baker Hughes Inc.

History

Usage metrics

Keywords

solubility widom insertion nbr nitrile rubber nitrile butadiene rubber free volume biased widom insertion elastomers polymer molecular simulation molecular dynamics lammps gromacs Molecular Physics

Licence

MIT