Abstract
We report the results of Grand Canonical Monte Carlo (GCMC) simulations of methane adsorption in a prototypical polymer of intrinsic microporosity, PIM-1. Polymer chains were represented with a united-atom model, with Lennard-Jones parameters obtained from the TraPPE potential. Additionally, partial charges were calculated from ab initio methods using Gaussian (HF/6-31G* basis set). Samples of PIM-1 were built at low density conditions, followed by a Molecular Dynamics compression protocol until densities of 1.2 g cm−3 were achieved. This protocol proved to be suitable for the realistic modeling of the amorphous structure of PIM-1. Surface areas and pore size distributions were measured and compared to available experimental data. The simulated pore size distribution present a peak at 4.3 Å, consistent with experimental results. GCMC simulations of methane adsorption were performed, and found to qualitatively reproduce the shape of the available experimental isotherm.
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Larsen, G.S., Lin, P., Siperstein, F.R. et al. Methane adsorption in PIM-1. Adsorption 17, 21–26 (2011). https://doi.org/10.1007/s10450-010-9281-7
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DOI: https://doi.org/10.1007/s10450-010-9281-7