High-throughput screening of metal-organic frameworks for kinetic separation of propane and propene.

  title={High-throughput screening of metal-organic frameworks for kinetic separation of propane and propene.},
  author={Yohanes Pramudya and Satyanarayana Bonakala and Dmytro Antypov and Prashant M. Bhatt and Aleksander Shkurenko and Mohamed Eddaoudi and Matthew J. Rosseinsky and Matthew S. Dyer},
  journal={Physical chemistry chemical physics : PCCP},
We apply molecular simulations to screen a database of reported metal-organic framework structures from the computation-ready, experimental (CoRE) MOF database to identify materials potentially capable of separating propane and propene by diffusion. We report a screening workflow that uses descriptor analysis, conventional molecular dynamics (MD), and Nudged Elastic Band (NEB) energy barrier calculations at both classical force field and Density Functional Theory (DFT) levels. For the first… 
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