Modeling Methane Adsorption in Interpenetrating Porous Polymer Networks

R. L. Martin, M. N. Shahrak, J. A. Swisher, C. M. Simon, J. P. Sculley, H.-C. Zhou, B. Smit, and M. Haranczyk, Modeling Methane Adsorption in Interpenetrating Porous Polymer Networks J Phys Chem C 117 (39), 20037–20042 (2013) http://dx.doi.org/10.1021/jp406918d


Porous polymer networks (PPNs) are a class of porous material of particular interest in a variety of energy-related applications due to 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 semi-empirical 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 which enables the reproduction of experimental adsorption data.


© Berend Smit 2013