Modeling Methane Adsorption in Interpenetrating Porous Polymer Networks

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• 作者：Richard L. Martin ; Mahdi Niknam Shahrak ; Joseph A. Swisher ; Cory M. Simon ; Julian P. Sculley ; Hong-Cai Zhou ; Berend Smit ; Maciej Haranczyk
• 刊名：Journal of Physical Chemistry C
• 出版年：2013
• 出版时间：October 3, 2013
• 年：2013
• 卷：117
• 期：39
• 页码：20037-20042
• 全文大小：262K
• 年卷期：v.117,no.39(October 3, 2013)
• ISSN：1932-7455

文摘

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.