Methane adsorption in PIM-1

Gregory S. Larsen, Ping Lin, Flor R. Siperstein, Coray M. Colina

    Research output: Contribution to journalArticlepeer-review

    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. © 2010 Springer Science+Business Media, LLC.
    Original languageEnglish
    Pages (from-to)21-26
    Number of pages5
    JournalAdsorption
    Volume17
    Issue number1
    DOIs
    Publication statusPublished - Feb 2011

    Keywords

    • Adsorption
    • GCMC
    • MD
    • PIMs
    • Polymers of intrinsic microporosity
    • Simulation

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