Journal article

Modeling Methane Adsorption in Interpenetrating Porous Polymer Networks

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.


    Times Cited: 0

    Martin, Richard L. Shahrak, Mahdi Niknam Swisher, Joseph A. Simon, Cory M. Sculley, Julian P. Zhou, Hong-Cai Smit, Berend Haranczyk, Maciej




    Record created on 2014-08-14, modified on 2017-07-28

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