Browsing by Author "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 ... -
Bio-based rheology modifying agents for cement-based materials
Güldoğan, Ayça Gisu (2020-06-10)Recent developments in the construction sector lead to the possible implementation of advanced manufacturing techniques of cement-based materials. Such concrete production led to the development of high-performance ... -
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-compatible metal organic frameworks (bio-MOFs) for adsorption-based uremic toxin separation
Polymeric membranes in dialysis machines are currently used to separate uremic toxins from blood of chronic kidney patients. However, polymeric membranes can filter only small water-soluble uremic toxins such as urea and ... -
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 investigations of metal organic frameworks and covalent organic frameworks for gas storage and gas separation applications
Gülçay, Ezgi (2019-07-09)Ordered crystalline microporous materials including metal organic frameworks (MOFs), zeolite imidazolate frameworks (ZIFs), and covalent organic frameworks (COFs) have emerged as strong candidates for gas storage and gas ... -
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 ... -
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, ... -
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 ... -
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 ...
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