Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 117, Issue 39, Pages 20037-20042Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp406918d
Keywords
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Funding
- U.S. Department of Energy Advanced Research Projects Agency-Energy (ARPA-E) [DE-AR0000249]
- Center for Gas Separations Relevant to Clean Energy Technologies, an Energy Frontier Research Center
- U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-SC0001015]
- U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences [DE-FG02-12ER16362]
- Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]
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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.
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