Browsing Natural and Mathematical Sciences by OzU Authors "Fındıkçı, İlknur Eruçar"
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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 ... -
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 ... -
Cationic metal-organic frameworks synthesized from cyclotetraphosphazene linkers with flexible tentacles
Davarcı, D.; Fındıkçı, İlknur Eruçar; Yücesan, G.; Zorlu, Y. (American Chemical Society, 2022-12-07)Metal-organic frameworks (MOFs) based on group 12 metals, namely, [Zn2(O3PyCP)Cl4] (Zn-O3PyCp), [Cd(O3PyCP)(NO3)2].H2O (Cd-O3PyCp), and [Hg(O3PyCP)Cl2] (Hg-O3PyCp), were synthesized using a novel flexible molecular building ... -
Combining tensile test results with atomistic predictions of elastic modulus of graphene/polyamide-6,6 nanocomposites
Batyrov, Merdan; Dericiler, K.; Palabıyık, Büşra Akkoca; Okan, B. S.; Öztürk, Hande; Fındıkçı, İlknur Eruçar (Elsevier, 2023-06)In this work, we combined tensile test results with atomistic simulations to investigate the effect of filler parameters including distribution, stacking, loading and lateral graphene size on elastic moduli of graphene/PA-6,6 ... -
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 investigations of Bio-MOF membranes for uremic toxin separation
Palabıyık, Büşra Akkoca; Batyrov, Merdan; Fındıkçı, İlknur Eruçar (Elsevier, 2022-01-15)Developing new and efficient methods as an alternative to hemodialysis is important due to the challenges associated with poor efficiency of membranes and long dialysis sessions. Recently, metal organic frameworks (MOFs) ... -
Computational screening of covalent organic frameworks for hydrogen storage
Gülçay, Ezgi; Fındıkçı, İlknur Eruçar (Turkish Chemical Society, 2020)Covalent Organic Frameworks (COFs) have been considered as promising materials for gas storage applications due to their highly porous structures and tunable characteristics. In this work, high-throughput molecular simulations ... -
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 ... -
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, ... -
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 ... -
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 ...
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