Browsing by Author "Keskin, S."
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Accelerating discovery of COFs for CO2 capture and H2 purification using structurally guided computational screening
Aksu, G. O.; Fındıkçı, İlknur Eruçar; Haslak, Z. P.; Keskin, S. (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 ... -
Computational investigation of dual filler-incorporated polymer membranes for efficient CO2 and H2 separation: MOF/COF/Polymer mixed matrix membranes
Aydın, S.; Altintas, C.; Fındıkçı, İlknur Eruçar; Keskin, S. (American Chemical Society, 2023-01-26)Mixed matrix membranes (MMMs) composed of two different fillers such as metal-organic frameworks (MOFs) and covalent-organic frameworks (COFs) embedded into polymers provide enhanced gas separation performance. Since it ... -
Computational investigation of metal organic frameworks for storage and delivery of anticancer drugs
Fındıkçı, İlknur Eruçar; Keskin, S. (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. ... -
Computational screening of MOFs for CO2 capture
Altıntaş, Ç.; Fındıkçı, İlknur Eruçar; Keskin, S. (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 ... -
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 ... -
Effect of metal–organic framework (MOF) database selection on the assessment of gas storage and separation potentials of MOFs
Dağlar, H.; Gulbalkan, H. C.; Avcı, G.; Aksu, G. O.; Altundal, O. F.; Altintas, C.; Fındıkçı, İlknur Eruçar; Keskin, S. (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 ... -
Exploring covalent organic frameworks for H2S+CO2 separation from natural gas using efficient computational approaches
Aksu, G. Ö.; Fındıkçı, İlknur Eruçar; Haslak, Z. P.; Keskin, S. (Elsevier, 2022-08)Covalent organic frameworks (COFs) are emerged as strong adsorbent candidates for industrial gas separation applications due to their highly porous structures. In this work, we explored H2S+CO2 capture potentials of ... -
Exploring the performance limits of MOF/polymer MMMs for O2/N2 separation using computational screening
Dağlar, H.; Fındıkçı, İlknur Eruçar; Keskin, S. (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 ... -
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 ... -
High throughput graphics processing unit based Fano decoder
Ateş, Özgür; Keskin, S.; Kocak, T. (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 ... -
High-throughput computational screening of the metal organic framework database for CH4/H-2 separations
Fındıkçı, İlknur Eruçar; Altıntaş, Ç.; Keskin, S. (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
Fındıkçı, İlknur Eruçar; Keskin, S. (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 ... -
Metal-organic framework-based materials for the abatement of air pollution and decontamination of wastewater
Daglar, H.; Altintas, C.; Fındıkçı, İlknur Eruçar; Heidari, G.; Zare, E. N.; Moradi, O.; Srivastava, V.; Iftekhar, S.; Keskin, S.; Sillanpää, M. (Elsevier, 2022-09)Developing new and efficient technologies for environmental remediation is becoming significant due to the increase in global concerns such as climate change, severe epidemics, and energy crises. Air pollution, primarily ... -
MOF/COF hybrids as next generation materials for energy and biomedical applications
Altıntaş, Ç.; Fındıkçı, İlknur Eruçar; Keskin, S. (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 ... -
Molecular modeling of MOF membranes for gas separations
Fındıkçı, İlknur Eruçar; Keskin, S. (World Scientific Publishing Co., 2017-01-01)Metal organic frameworks (MOFs) have received significant attention as membrane materials in the last decade. MOFs typically have high porosities, tunable pore sizes, large surface areas, reasonable thermal and mechanical ... -
A new era of modeling MOF-based membranes: Cooperation of theory and data science
Demir, Hakan; Keskin, S. (Wiley, 2024-01)Membrane-based separation can offer significant energy savings over conventional separation methods. Given their highly customizable and porous structures, metal–organic frameworks- (MOFs) are considered as next-generation ... -
Recent advances in simulating gas permeation through MOF membranes
Dağlar, H.; Fındıkçı, İlknur Eruçar; Keskin, S. (Royal Society Publishing, 2021-08-21)In the last two decades, metal organic frameworks (MOFs) have gained increasing attention in membrane-based gas separations due to their tunable structural properties. Computational methods play a critical role in providing ... -
Unlocking the effect of H2O on CO2 separation performance of promising MOFs using atomically detailed simulations
Fındıkçı, İlknur Eruçar; Keskin, S. (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 ...
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