High-throughput screening of metal-organic frameworks for kinetic separation of propane and propene.
@article{Pramudya2020HighthroughputSO, 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}, year={2020} }
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…
4 Citations
Nanoconfinement and mass transport in metal-organic frameworks.
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The major factors that govern the mass transport of molecules through MOFs at both the intracrystalline and intercrystalline scale are discussed; an overview of the experimental and computational methods used to measure guest diffusivity within MOFs are provided; and the relevance of mass transfer in the applications of MOFs in electrochemical systems, separations, and heterogeneous catalysis is highlighted.
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Porous materials are widely used for applications in gas storage and separation. The diffusive properties of a variety of gases in porous media can be modeled using molecular dynamics simulations that…
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This is the first study that improves the olefin selectivity of MOF by postsynthetically introducing an organic functional group and synthesized a novel propylene adsorbent, MIL-101(Cr)_DAA, which clearly indicates that azo compounds when introduced into MOFs can provide propylene selectivity.
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