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Title: 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.
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Publication Date:
OSTI Identifier:
DOE Contract Number:
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Physical Chemistry. C; Journal Volume: 117; Journal Issue: 39
Sponsoring Org:
USDOE Advanced Research Projects Agency - Energy (ARPA-E)
Country of Publication:
United States