Modeling Methane Adsorption in Interpenetrating Porous Polymer Networks

  title={Modeling Methane Adsorption in Interpenetrating Porous Polymer Networks},
  author={Richard Lee Martin and Mahdi Niknam Shahrak and Joseph Andrew Swisher and Cory M. Simon and Julian Patrick Sculley and Hai Yun Zhou and Berend Smit and Maciej Haranczyk},
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… CONTINUE READING

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