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A novel computational procedure, based on the principles of flat-histogram Monte Carlo, is developed for facile prediction of the adsorption thermodynamics of intrinsically flexible adsorbents. We then demonstrate how an accurate prediction of methane deliverable capacity in a metal-organic framework (MOF) with significant intrinsic flexibility requires use of such a method. Dynamic side chains in the framework respond to methane adsorbates and reorganize to exhibit a more conducive pore space at high adsorbate densities while simultaneously providing a less conducive pore space at low adsorbate densities. This "responsive pore" MOF achieves similar to 20% higher deliverable capacity than if the framework were rigid and elucidates a strategy for designing high deliverable capacity MOFs in the future.
Wendy Lee Queen, Mathieu Soutrenon, Jordi Espin Marti, Mehrdad Asgari, Vikram Vinayak Karve, Alexandre Mabillard
Kyriakos Stylianou, Arunraj Chidambaram