Modeling Methane Adsorption in Interpenetrating Porous Polymer Networks
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Porous polymer networks (PPNs) are a class of porous materials of particular interest in a variety of energy-related applications because of their stability, high surface areas, and gas uptake capacities. Computationally derived structures for five recently synthesized PPN frameworks, PPN-2, -3, -4, -5, and -6, were generated for various topologies, optimized using semiempirical electronic structure methods, and evaluated using classical grand-canonical Monte Carlo simulations. We show that a key factor in modeling the methane uptake performance of these materials is whether, and how, these material frameworks interpenetrate and demonstrate a computational approach for predicting the presence, degree, and nature of interpenetration in PPNs that enables the reproduction of experimental adsorption data. 2013 American Chemical Society.
The Journal of Physical Chemistry C
author list (cited authors)
Martin, R. L., Shahrak, M. N., Swisher, J. A., Simon, C. M., Sculley, J. P., Zhou, H., Smit, B., & Haranczyk, M.
complete list of authors
Martin, Richard L||Shahrak, Mahdi Niknam||Swisher, Joseph A||Simon, Cory M||Sculley, Julian P||Zhou, Hong-Cai||Smit, Berend||Haranczyk, Maciej