Browsing by Author "Avci, G."
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Computer simulations of 4240 MOF membranes for H2/CH4 separations: insights into structure–performance relations
Altintas, C.; Avci, G.; Daglar, H.; Gülçay, Ezgi; Fındıkçı, İlknur Eruçar; Keskin, S. (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
Altintas, C.; Avci, G.; Daglar, H.; Azar, A. N. V.; Velioglu, S.; Fındıkçı, İlknur Eruçar; Keskin, S. (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 ... -
An extensive comparative analysis of two MOF databases: high-throughput screening of computation-ready MOFs for CH4 and H2 adsorption
Altintas, C.; Avci, G.; Daglar, H.; Azar, A. N. V.; Fındıkçı, İlknur Eruçar; Velioglu, S.; Keskin, S. (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 ...
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