title: Molecular simulation of gas solubility in nitrile butadiene rubber - supporting information
author: Musab Khawaja
description: 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. 