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… 
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References

SHOWING 1-10 OF 61 REFERENCES

High-Throughput Screening to Investigate the Relationship between the Selectivity and Working Capacity of Porous Materials for Propylene/Propane Adsorptive Separation

An efficient propylene/propane separation is a very critical process for saving the cost of energy in the petrochemical industry. For separation based on the pressure-swing adsorption process, we

Computation-Ready, Experimental Metal–Organic Frameworks: A Tool To Enable High-Throughput Screening of Nanoporous Crystals

Experimentally refined crystal structures for metal–organic frameworks (MOFs) often include solvent molecules and partially occupied or disordered atoms. This creates a major impediment to applying

High-Throughput Screening of Metal-Organic Frameworks for CO2 Capture in the Presence of Water.

In this study, large-scale computational screening was carried out to search for metal-organic frameworks (MOFs) with high selectivity toward CO2 over H2O, and it was found that electrostatic interactions contribute the majority of the adsorption energy of H 2O in the selected MOFs.

Extension of the Universal Force Field for Metal-Organic Frameworks.

The Universal Force Field for Metal-Organic Frameworks (UFF4MOF) is extended to cover all moieties present in the most extensive framework library to date, i.e., the Computation-Ready Experimental (CoRE) database, to include the fourth and fifth row transition metals, lanthanides, and an additional atom type for sulfur.

Computer-aided discovery of a metal–organic framework with superior oxygen uptake

The authors present a tool for computer-aided material discovery where a large number of MOFs are screened, with the top-ranked structure synthesized for oxygen storage applications.

Computational Screening of Metal–Organic Frameworks for Membrane-Based CO2/N2/H2O Separations: Best Materials for Flue Gas Separation

The structure–performance relations of MOFs are examined to understand which properties lead to the greatest promise for flue gas separation and it is concluded that lanthanide-based MOFs with narrow pore openings, low porosities, and low surface areas are the best materials for membrane-based CO2/N2 separations.

Screening Diffusion of Small Molecules in Flexible Zeolitic Imidazolate Frameworks Using a DFT-Parameterized Force Field

Quantitatively modeling adsorbate diffusion through zeolitic imidazolate frameworks (ZIFs) must account for the inherent flexibility of these materials. The lack of a transferable intramolecular ZIF

Tailor‐Made Microporous Metal–Organic Frameworks for the Full Separation of Propane from Propylene Through Selective Size Exclusion

Multicomponent column breakthrough experiments confirm that polymer-grade propylene (99.5%) can be obtained by this process, demonstrating its true potential as an alternative sorbent for efficient separation of propane/propylene mixtures.

Diffusion of small molecules in metal organic framework materials.

This study uncovers the major factors governing the transport mechanism of H2, CO2, and H2O in the metal organic framework MOF-74-Mg and identifies four key diffusion mechanisms and calculates the corresponding diffusion barriers.

Development of a Cambridge Structural Database Subset: A Collection of Metal-Organic Frameworks for Past, Present, and Future

We report the generation and characterization of the most complete collection of metal–organic frameworks (MOFs) maintained and updated, for the first time, by the Cambridge Crystallographic Data
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