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

Supporting information for paper published in Journal of Physical Chemistry B (Nov 16), "Molecular simulation of gas solubility in nitrile butadiene rubber". <div><br></div><div>Includes</div><div>- Initial structures generated in Materials Studio, in LAMMPS data file format</div><div>- LAMMPS scripts used to equilibrate structures, at STP and elevated conditions.</div><div>- 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.</div><div>- Modified 'tpi.c' from gromacs; allows the computation of the solubility using the free volume biased technique detailed in the paper.