Browsing Faculty of Engineering by OzU Authors "Fındıkçı, İlknur Eruçar"
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Biocompatible MOFs for storage and separation of O2: A molecular simulation study
Gülçay, Ezgi; Fındıkçı, İlknur Eruçar (American Chemical Society, 2019-02-27)Metal organic frameworks (MOFs) are great candidates for capturing 02 due to their highly porous structures and tunable physical and chemical properties. In this study, we assessed the performance of 1525 biocompatible ... -
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. ... -
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 ... -
Do new MOFs perform better for CO2 capture and H2 purification? Computational screening of the updated MOF database
Avcı, G.; Fındıkçı, İlknur Eruçar (ACS Publications, 2020-09-16)High-throughput computational screening of metal organic frameworks (MOFs) enables the discovery of new promising materials for CO2 capture and H2 purification. The number of synthesized MOFs is increasing very rapidly, ... -
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 ... -
Facile synthesis of 2D Zn(II) coordination polymer and its crystal structure, selective removal of methylene blue and molecular simulations
Sezer, G. G.; Yeşilel, O. Z.; Şahin, O.; Arslanoğlu, H.; Fındıkçı, İlknur Eruçar (Elsevier, 2017)A new coordination polymer {[Zn(μ3-ppda)(H2O)(μ-bpa)Zn(μ-ppda)(μ-bpa)]·4H2O}n (1) (ppda = 1,4-phenylenediacetate, bpa = 1,2-bis(4-pyridyl)ethane) has been synthesized by microwave-assisted reaction and characterized by ... -
Flux melting of metal–organic frameworks
Longley, L.; Collins, S. M.; Li, S. C.; Smales, G. L.; Fındıkçı, İlknur Eruçar; Qiao, A.; Hou, J.; Doherty, C. M.; Thornton, A. W.; Hill, A. J.; Yu, X.; Terrill, N. J.; Smith, A. J.; Cohen, S. M.; Midgley, P. A.; Keen, D. A.; Telfer, S. G.; Bennett, T. D. (Royal Society of Chemistry, 2019-03-28)Recent demonstrations of melting in the metal-organic framework (MOF) family have created interest in the interfacial domain between inorganic glasses and amorphous organic polymers. The chemical and physical behaviour of ... -
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 ... -
Hydrothermal synthesis and characterization of two dimensional coordination polymers with 2,2′-dimethylglutarate and 1,2-bis(imidazol-1-ylmethyl)benzene
Yaman, P. K.; Erer, H.; Arici, M.; Fındıkçı, İlknur Eruçar; Yesilel, O. Z. (Elsevier, 2019-03-24)The hydrothermal reactions of some metal ions with 2,2'-dimethylglutaric acid (22dmgH(2)) and 1,2-bis(imidazol-1-ylmethyl)benzene (obix) newly afford four coordination polymers are called, {[Co-2 (mu-22dmg)(2)(mu-obix)(2)]center ... -
Metal-organic framework glasses with permanent accessible porosity
Zhou, C.; Longley, L.; Krajnc, A.; Smales, G. J.; Qiao, A.; Fındıkçı, İlknur Eruçar; Doherty, C. M.; Thornton, A. W.; Hill, A. J.; Ashling, C. W.; Qazvini, O. T.; Lee, S. J.; Chater, P. A.; Terrill, N. J.; Smith, A. J.; Yue, Y.; Mali, G.; Keen, D. A.; Telfer, S. G.; Bennett, T. D. (Nature Publishing Group, 2018-11-28)To date, only several microporous, and even fewer nanoporous, glasses have been produced, always via post synthesis acid treatment of phase separated dense materials, e.g. Vycor glass. In contrast, high internal surface ... -
Molecular simulations of COFs, IRMOFs and ZIFs for adsorption-based separation of carbon tetrachloride from air
Gülçay, Ezgi; Fındıkçı, İlknur Eruçar (Elsevier, 2019-01)Covalent organic frameworks (COFs), metal organic frameworks (MOFs) and zeolitic imidazolate frameworks (ZIFs) have been widely studied gas separation applications due to their large surface areas, high pore volumes, tunable ... -
Porous materials
Avcı, S. K.; Fındıkçı, İlknur Eruçar (Elsevier, 2018)Natural gas has received significant attention as a cleaner energy source alternative to gasoline. Natural gas consists of mainly methane (CH4); therefore, efficient storage of CH4 is essential to utilize natural gas. ... -
Zinc(II) and cadmium(II) coordination polymers containing phenylenediacetate and 4,4′-azobis(pyridine) ligands: Syntheses, structures, dye adsorption properties and molecular dynamics simulations
Sezer, G. G.; Arıcı, M.; Fındıkçı, İlknur Eruçar; Yeşilel, O. Z.; Özel, H. U.; Gemici, B. T.; Erer, H. (Elsevier, 2017)Two new coordination polymers (CPs) – [Zn(µ4-ppda)(µ-abpy)0.5]n(1) and [Cd(μ3-opda)(µ-abpy)0.5(H2O)]n(2) (o/ppda = 1,2/1,4-phenylenediacetate, abpy = 4,4′-azobis(pyridine)) – have been synthesized by using Zn(II)/Cd(II) ...
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