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An extensive comparative analysis of two MOF databases: high-throughput screening of computation-ready MOFs for CH4 and H2 adsorption
(Royal Society of Chemistry, 2019-04-28)
Computation-ready metal-organic framework (MOF) databases (DBs) have tremendous value since they provide directly useable crystal structures for molecular simulations. The currently available two DBs, the CoRE DB ...
Unlocking the effect of H2O on CO2 separation performance of promising MOFs using atomically detailed simulations
(ACS Publications, 2020-02-19)
Metal organic frameworks (MOFs) have been considered as potential adsorbents for adsorption-based CO2/CH4 and CO2/N-2 separations because of their high CO2 selectivities and high working capacities. H2O in flue gas and ...
Computer simulations of 4240 MOF membranes for H2/CH4 separations: insights into structure–performance relations
(Royal Society of Chemistry, 2018-04-14)
Design of new membranes having high H2/CH4 selectivity and high H2 permeability is strongly desired to reduce the energy demand for H2 production. Metal organic frameworks (MOFs) offer a great promise for membrane-based ...
Database for CO2 separation performances of MOFs based on computational materials screening
(American Chemical Society, 2018-05-23)
Metal-organic frameworks (MOFs) are potential adsorbents for CO2 capture. Because thousands of MOFs exist, computational studies become very useful in identifying the top performing materials for target applications in a ...
High-throughput computational screening of the metal organic framework database for CH4/H-2 separations
(American Chemical Society, 2018-01)
Metal organic frameworks (MOFs) have been considered as one of the most exciting porous materials discovered in the last decade. Large surface areas, high pore volumes, and tailorable pore sizes make MOFs highly promising ...
High-throughput molecular simulations of metal organic frameworks for co2 separation: opportunities and challenges
(Frontiers Media, 2018-02-02)
Metal organic frameworks (MOFs) have emerged as great alternatives to traditional nanoporous materials for CO2 separation applications. MOFs are porous materials that are formed by self-assembly of transition metals and ...
High throughput graphics processing unit based Fano decoder
(Elsevier, 2016-11)
The next-generation high speed wireless technologies, such as WirelessHD, bring the concept of several Gigabits per second data communication. However, forward error correction that takes place at the receiver side has ...
Computational investigation of metal organic frameworks for storage and delivery of anticancer drugs
(Royal Society of Chemistry, 2017-08-14)
Metal organic frameworks (MOFs) have been recently used in biomedical applications such as drug storage and drug delivery due to their large surface areas, high pore volumes, and tunable physical and chemical characteristics. ...
Accelerating discovery of COFs for CO2 capture and H2 purification using structurally guided computational screening
(Elsevier, 2022-01-01)
Screening of hypothetical covalent organic framework (hypoCOF) database enables to go beyond the current synthesized structures to design high-performance materials for CO2 separation. In this work, we followed a structurally ...
Exploring the performance limits of MOF/polymer MMMs for O2/N2 separation using computational screening
(Elsevier, 2021-01-15)
Air separation is one of the most challenging separations because of the very similar molecular dimensions of gas molecules. We used a high-throughput computational screening approach to identify the upper performance ...
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