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• W2051210902 abstract "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." @default.
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• W2051210902 date "2013-09-19" @default.
• W2051210902 modified "2023-10-18" @default.
• W2051210902 title "Modeling Methane Adsorption in Interpenetrating Porous Polymer Networks" @default.
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• W2051210902 doi "https://doi.org/10.1021/jp406918d" @default.
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