Metal organic frameworks (MOFs) are actively being explored as potential adsorbed natural gas storage materials for small vehicles.  We here describe an <i>in silico</i> procedure to identify MOFs with a high methane deliverable capacity.  We efficiently search the composition and conformation space of organic linkers  for nine MOF networks, finding 48 materials with higher predicted deliverable capacity (at 65 bar storage, 5.8 bar depletion, and 298 K) than MOF-5 in four of the nine networks.  The best material  has a predicted deliverable capacity 8% higher than that of MOF-5.

Prediction of high deliverable capacity metal-organic frameworks with an evolutionary algorithm

249th National Meeting (2015)

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