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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 ...
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 ...
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 ...
Effect of metal–organic framework (MOF) database selection on the assessment of gas storage and separation potentials of MOFs
(Wiley, 2021-03-29)
Development of computation-ready metal–organic framework databases (MOF DBs) has accelerated high-throughput computational screening (HTCS) of materials to identify the best candidates for gas storage and separation. These ...
Computational screening of MOFs for CO2 capture
(Springer, 2021-03-30)
The capture of CO2 (carbon dioxide) is an urgent environmental issue due to global warming. Adsorption-based CO2 capture using a new family of porous materials, metal-organic frameworks (MOFs), has been considered as a ...
MOF/COF hybrids as next generation materials for energy and biomedical applications
(Royal Society of Chemistry, 2022-10-31)
The rapid increase in the number and variety of metal organic frameworks (MOFs) and covalent organic frameworks (COFs) has led to groundbreaking applications in the field of materials science and engineering. New MOF/COF ...
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