Computational Simulations of MOFs for Gas Separations

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Publications

Incorporation of a pyrrolidinium-based ionic liquid/MIL-101(Cr) composite into Pebax sets a new benchmark for CO2/N2 selectivity

Auteurs: Nitasha Habib, Ozce Durak, Alper Uzun, Seda Keskin
Publié dans: Separation and Purification Technology, 2023, ISSN 1383-5866
Éditeur: Pergamon Press Ltd.
DOI: 10.1016/j.seppur.2023.123346

Machine Learning Meets with Metal Organic Frameworks for Gas Storage and Separation

Auteurs: Cigdem Altintas, Omer Faruk Altundal, Seda Keskin, Ramazan Yildirim
Publié dans: Journal of Chemical Information and Modeling, 2021, ISSN 1549-9596
Éditeur: American Chemical Society
DOI: 10.1021/acs.jcim.1c00191

Exploring covalent organic frameworks for H2S+CO2 separation from natural gas using efficient computational approaches

Auteurs: Gokhan Onder Aksu, Ilknur Erucar, Zeynep Pınar Haslak, Seda Keskin
Publié dans: Journal of CO2 Utilization, 2022, ISSN 2212-9820
Éditeur: Elsevier BV
DOI: 10.1016/j.jcou.2022.102077

Combining Machine Learning and Molecular Simulations to Unlock Gas Separation Potentials of MOF Membranes and MOF/Polymer MMMs

Auteurs: Hilal Daglar; Seda Keskin
Publié dans: ACS Applied Materials and Interfaces, Numéro 18, 2022, ISSN 1944-8244
Éditeur: American Chemical Society
DOI: 10.1021/acsami.2c08977

Zr-MOFs for CF4/CH4, CH4/H2, and CH4/N2 separation: towards the goal of discovering stable and effective adsorbents

Auteurs: Hakan Demir, Seda keskin
Publié dans: Molecular System Design and Engineering, 2021, ISSN 2058-9689
Éditeur: Royal Society of Chemistry
DOI: 10.1039/d1me00060h

Recent advances in computational modeling of MOFs: From molecular simulations to machine learning

Auteurs: Hakan Demir, Hilal Daglar, Hasan Can Gulbalkan, Gokhan Onder Aksu, Seda Keskin
Publié dans: Coordination Chemistry Reviews, 2023, ISSN 0010-8545
Éditeur: Elsevier BV
DOI: 10.1016/j.ccr.2023.215112

Integrating Molecular Simulations with Machine Learning Guides in the Design and Synthesis of [BMIM][BF4]/MOF Composites for CO2/N2 Separation

Auteurs: Hilal Daglar; Hasan Can Gulbalkan; Nitasha Habib; Ozce Durak; Alper Uzun; Seda Keskin
Publié dans: ACS Applied Materials and Interfaces, Numéro 4, 2023, ISSN 1944-8244
Éditeur: American Chemical Society
DOI: 10.1021/acsami.3c02130

Computational Insights into Efficient CO2 and H2S Capture Through Zirconium MOFs

Auteurs: Hakan Demir, Seda Keskin
Publié dans: Journal of CO2 Utilization, 2021, ISSN 2212-9820
Éditeur: Elsevier BV
DOI: 10.1016/j.jcou.2021.101811

High-Throughput Screening of COF Membranes and COF/Polymer MMMs for Helium Separation and Hydrogen Purification

Auteurs: Sena Aydin, Cigdem Altintas, Seda Keskin
Publié dans: ACS Applied Materials Interfaces, 2022, ISSN 1944-8244
Éditeur: American Chemical Society
DOI: 10.1021/acsami.2c04016

Recent Advances in Simulating Gas Permeation through MOFMembranes

Auteurs: Hilal Daglar, Ilknur Erucar, Seda Keskin
Publié dans: Materials Advances, 2021, ISSN 2633-5409
Éditeur: Royal Society of Chemistry
DOI: 10.1039/d1ma00026h

High-throughput computational screening of MOF adsorbents for efficient propane capture from air and natural gas mixtures

Auteurs: Goktug Ercakir, Gokhan Onder Aksu, Seda Keskin
Publié dans: J. Chem. Phys., 2024, ISSN 0021-9606
Éditeur: American Institute of Physics
DOI: 10.1063/5.0189493

Computational investigation of multifunctional MOFs for adsorption and membrane-based separation of CF4/CH4, CH4/H2, CH4/N2, and N2/H2 mixtures

Auteurs: Hakan Demir; Seda Keskin
Publié dans: Molecular Systems Design and Engineering, Numéro 14, 2022, ISSN 2058-9689
Éditeur: The Royal Society of Chemistry
DOI: 10.1039/d2me00130f

Effect of MOF database selection on the assessment of gas storage and separation potentials of MOFs

Auteurs: Hilal Daglar, Hasan Can Gulbalkan, Gokay Avci, Gokhan Onder Aksu, Omer Faruk Altundal, Cigdem Altintas, Ilknur Erucar, Seda Keskin
Publié dans: Angewandte Chemie International Edition, 2021, ISSN 1433-7851
Éditeur: John Wiley & Sons Ltd.
DOI: 10.1002/anie.202015250

Revealing acetylene separation performances of anion-pillared MOFs by combining molecular simulations and machine learning

Auteurs: Hakan Demir, Seda Keskin
Publié dans: Chemical Engineering Journal, 2023, ISSN 1385-8947
Éditeur: Elsevier BV
DOI: 10.1016/j.cej.2023.142731

A novel IL/MOF/polymer mixed matrix membrane having superior CO2/N2 selectivity

Auteurs: Nitasha Habib, Ozce Durak, Mohammed Zeeshan, Alper Uzun, Seda Keskin
Publié dans: Journal of Membrane Science, 2022, ISSN 0376-7388
Éditeur: Elsevier BV
DOI: 10.1016/j.memsci.2022.120712

On the shoulders of high-throughput computational screening and machine learning: Design and discovery of MOFs for H2 storage and purification

Auteurs: Cigdem Altintas, Seda Keskin
Publié dans: Materials Today Energy, 2023, ISSN 2468-6069
Éditeur: Elsevier
DOI: 10.1016/j.mtener.2023.101426

Advancing CH4/H2 separation with covalent organic frameworks by combining molecular simulations and machine learning

Auteurs: Gokhan Onder Aksu; Seda Keskin
Publié dans: Journal of Materials Chemistry A, 2023, ISSN 2050-7496
Éditeur: The Royal Society of Chemistry
DOI: 10.1039/d3ta02433d

Combined GCMC, MD, and DFT Approach for Unlocking the Performances of COFs for Methane Purification

Auteurs: Omer Faruk Altundal, Zeynep Pinar Haslak, Seda Keskin
Publié dans: Ind. Eng. Chem. Res., 2021, ISSN 0888-5885
Éditeur: American Chemical Society
DOI: 10.1021/acs.iecr.1c01742

MOF/COF hybrids as next generation materials for energy and biomedical applications

Auteurs: Cigdem Altintas; Ilknur Erucar; Seda Keskin
Publié dans: CrystEngComm, Numéro 15, 2022, ISSN 1466-8033
Éditeur: Royal Society of Chemistry
DOI: 10.1039/d2ce01296k

Multi-Scale Computational Screening to Accelerate Discovery of IL/COF Composites for CO2/N2 Separation

Auteurs: Hasan Can Gulbalkan, Zeynep Pinar Haslak, Cigdem Altintas, Alper Uzun, Seda Keskin
Publié dans: Separation and Purification Technology, 2022, ISSN 1383-5866
Éditeur: Pergamon Press Ltd.
DOI: 10.1016/j.seppur.2022.120578

Doubling CO2/N2 separation performance of CuBTC by incorporation of 1-n-ethyl-3-methylimidazolium diethyl phosphate

Auteurs: Muhammad Zeeshan, Hasan Can Gulbalkan, Zeynep Pinar Haslak, Seda Keskin, AlperUzun
Publié dans: Microporous and Mesoporous Materials, 2021, ISSN 1387-1811
Éditeur: Elsevier BV
DOI: 10.1016/j.micromeso.2021.110947

Composites of porous materials with ionic liquids: Synthesis, characterization, applications, and beyond

Auteurs: Ozce Durak, Muhammad Zeeshan, Nitasha Habib, Hasan Can Gulbalkan, Ala Abdulalem Abdo Moqbel Alsuhileab, Hatice Pelin Caglayan, Samira F.Kurtoğlu-Öztulum, Yuxin Zhao, Zeynep Pinar Haslak, Alper Uzun, Seda Keskin
Publié dans: Microporous and Mesoporous Materials, 2022, ISSN 1387-1811
Éditeur: Elsevier BV
DOI: 10.1016/j.micromeso.2022.111703

A New Era of Modeling MOF‐Based Membranes: Cooperation of Theory and Data Science

Auteurs: Hakan Demir; Seda Keskin
Publié dans: Macromolecular Materials and Engineering, Numéro 2, 2024, ISSN 1439-2054
Éditeur: Wiley
DOI: 10.1002/mame.202300225

Computational Selection of High-Performing Covalent Organic Frameworks for Adsorption and Membrane-Based CO 2 /H 2 Separation

Auteurs: Gokhan Onder Aksu, Hilal Daglar, Cigdem Altintas, Seda Keskin
Publié dans: The Journal of Physical Chemistry C, 2020, ISSN 1932-7447
Éditeur: American Chemical Society
DOI: 10.1021/acs.jpcc.0c07062

Accelerated Discovery of Metal–Organic Frameworks for CO2 Capture by Artificial Intelligence

Auteurs: Hasan Can Gulbalkan; Gokhan Onder Aksu; Goktug Ercakir; Seda Keskin
Publié dans: Industrial Engineering Chemistry Research, 2024, ISSN 1520-5045
Éditeur: American Chemical Society
DOI: 10.1021/acs.iecr.3c03817

Hypothetical yet effective: Computational identification of high-performing MOFs for CO2 capture

Auteurs: Hakan Demir, Seda Keskin
Publié dans: Computers & Chemical Engineering, 2022, ISSN 0098-1354
Éditeur: Pergamon Press Ltd.
DOI: 10.1016/j.compchemeng.2022.107705

MOF Adsorbents for Flue Gas Separation Comparison of Material Ranking Approaches

Auteurs: Cigdem Altintas, Seda Keskin
Publié dans: Chemical Engineering Research and Design, 2022, ISSN 0263-8762
Éditeur: Institute of Chemical Engineers
DOI: 10.1016/j.cherd.2022.01.030

Assessing CH4/N2 Separation Potential of MOFs, COFs, IL/MOF, MOF/Polymer, and COF/Polymer Composites

Auteurs: Hasan Can Gulbalkan, Zeynep Pinar Haslak, Cigdem Altintas, Alper Uzun, Seda Keskin
Publié dans: Chemical Engineering Journal, 2022, ISSN 1385-8947
Éditeur: Elsevier BV
DOI: 10.1016/j.cej.2021.131239

Exploring the performance limits of MOF/polymer MMMs for O2/N2 separation using computational screening

Auteurs: Hilal Daglar, Ilknur Erucar, Seda Keskin
Publié dans: Journal of Membrane Science, Numéro 618, 2021, Page(s) 118555, ISSN 0376-7388
Éditeur: Elsevier BV
DOI: 10.1016/j.memsci.2020.118555

MOF Membranes for CO2 Capture: Past, Present and Future

Auteurs: Hakan Demir, Gokhan Onder Aksu, Hasan Can Gulbalkan, Seda Keskin
Publié dans: Carbon Capture Science & Technology, 2022, ISSN 2772-6568
Éditeur: Elsevier
DOI: 10.1016/j.ccst.2021.100026

Can COFs replace MOFs in flue gas separation? high-throughput computational screening of COFs for CO 2 /N 2 separation

Auteurs: Omer Faruk Altundal, Cigdem Altintas, Seda Keskin
Publié dans: Journal of Materials Chemistry A, Numéro 8/29, 2020, Page(s) 14609-14623, ISSN 2050-7488
Éditeur: Royal Society of Chemistry
DOI: 10.1039/d0ta04574h

Evaluating CH4/N2 Separation Performances of Hundreds of Thousands of Real and Hypothetical MOFs by Harnessing Molecular Modeling and Machine Learning

Auteurs: Hasan Can Gulbalkan; Alper Uzun; Seda Keskin
Publié dans: ACS Applied Materials Interfaces, 2023, ISSN 1944-8244
Éditeur: American Chemical Society
DOI: 10.1021/acsami.3c13533

High-Throughput Computational Screening of the Metal Organic Framework Database for CH 4 /H 2 Separations

Auteurs: Cigdem Altintas, Ilknur Erucar, Seda Keskin
Publié dans: ACS Applied Materials & Interfaces, Numéro 10/4, 2018, Page(s) 3668-3679, ISSN 1944-8244
Éditeur: American Chemical Society
DOI: 10.1021/acsami.7b18037

Molecular simulations of MOF membranes for separation of ethane/ethene and ethane/methane mixtures

Auteurs: Cigdem Altintas, Seda Keskin
Publié dans: RSC Advances, Numéro 7/82, 2017, Page(s) 52283-52295, ISSN 2046-2069
Éditeur: Royal Society of Chemistry
DOI: 10.1039/c7ra11562h

Computational Screening of MOFs for Acetylene Separation

Auteurs: Ayda Nemati Vesali Azar, Seda Keskin
Publié dans: Frontiers in Chemistry, Numéro 6, 2018, ISSN 2296-2646
Éditeur: Frontiers
DOI: 10.3389/fchem.2018.00036

High-Throughput Molecular Simulations of Metal Organic Frameworks for CO2 Separation: Opportunities and Challenges

Auteurs: Ilknur Erucar, Seda Keskin
Publié dans: Frontiers in Materials, Numéro 5, 2018, ISSN 2296-8016
Éditeur: Frontiers
DOI: 10.3389/fmats.2018.00004

Database for CO 2 Separation Performances of MOFs Based on Computational Materials Screening

Auteurs: Cigdem Altintas, Gokay Avci, Hilal Daglar, Ayda Nemati Vesali Azar, Sadiye Velioglu, Ilknur Erucar, Seda Keskin
Publié dans: ACS Applied Materials & Interfaces, Numéro 10/20, 2018, Page(s) 17257-17268, ISSN 1944-8244
Éditeur: American Chemical Society
DOI: 10.1021/acsami.8b04600

Effects of Force Field Selection on the Computational Ranking of MOFs for CO 2 Separations

Auteurs: Derya Dokur, Seda Keskin
Publié dans: Industrial & Engineering Chemistry Research, Numéro 57/6, 2018, Page(s) 2298-2309, ISSN 0888-5885
Éditeur: American Chemical Society
DOI: 10.1021/acs.iecr.7b04792

Computer simulations of 4240 MOF membranes for H 2 /CH 4 separations: insights into structure–performance relations

Auteurs: Cigdem Altintas, Gokay Avci, Hilal Daglar, Ezgi Gulcay, Ilknur Erucar, Seda Keskin
Publié dans: Journal of Materials Chemistry A, Numéro 6/14, 2018, Page(s) 5836-5847, ISSN 2050-7488
Éditeur: Royal Society of Chemistry
DOI: 10.1039/C8TA01547C

Core–Shell Type Ionic Liquid/Metal Organic Framework Composite: An Exceptionally High CO 2 /CH 4 Selectivity

Auteurs: Muhammad Zeeshan, Vahid Nozari, M. Baris Yagci, Tugba Isık, Ugur Unal, Volkan Ortalan, Seda Keskin, Alper Uzun
Publié dans: Journal of the American Chemical Society, Numéro 140/32, 2018, Page(s) 10113-10116, ISSN 0002-7863
Éditeur: American Chemical Society
DOI: 10.1021/jacs.8b05802

Enhancing CO2/CH4 and CO2/N2 separation performances of ZIF-8 by post-synthesis modification with [BMIM][SCN]

Auteurs: Muhammad Zeeshan, Seda Keskin, Alper Uzun
Publié dans: Polyhedron, Numéro 155, 2018, Page(s) 485-492, ISSN 0277-5387
Éditeur: Pergamon Press
DOI: 10.1016/j.poly.2018.08.073

High-Throughput Screening of MOF Adsorbents and Membranes for H 2 Purification and CO 2 Capture

Auteurs: Gokay Avci, Sadiye Velioglu, Seda Keskin
Publié dans: ACS Applied Materials & Interfaces, Numéro 10/39, 2018, Page(s) 33693-33706, ISSN 1944-8244
Éditeur: American Chemical Society
DOI: 10.1021/acsami.8b12746

Computational Screening of Metal–Organic Frameworks for Membrane-Based CO 2 /N 2 /H 2 O Separations: Best Materials for Flue Gas Separation

Auteurs: Hilal Daglar, Seda Keskin
Publié dans: The Journal of Physical Chemistry C, Numéro 122/30, 2018, Page(s) 17347-17357, ISSN 1932-7447
Éditeur: American Chemical Society
DOI: 10.1021/acs.jpcc.8b05416

Molecular Simulations of MOF Membranes and Performance Predictions of MOF/Polymer Mixed Matrix Membranes for CO 2 /CH 4 Separations

Auteurs: Cigdem Altintas, Seda Keskin
Publié dans: ACS Sustainable Chemistry & Engineering, Numéro 7/2, 2018, Page(s) 2739-2750, ISSN 2168-0485
Éditeur: American Chemical Society
DOI: 10.1021/acssuschemeng.8b05832

Effect of methylation of ionic liquids on the gas separation performance of ionic liquid/metal–organic framework composites

Auteurs: Vahid Nozari, Muhammad Zeeshan, Seda Keskin, Alper Uzun
Publié dans: CrystEngComm, Numéro 20/44, 2018, Page(s) 7137-7143, ISSN 1466-8033
Éditeur: Royal Society of Chemistry
DOI: 10.1039/c8ce01364k

Simulation of H 2 /CH 4 mixture permeation through MOF membranes using non-equilibrium molecular dynamics

Auteurs: Sadiye Velioglu, Seda Keskin
Publié dans: Journal of Materials Chemistry A, Numéro 7/5, 2019, Page(s) 2301-2314, ISSN 2050-7488
Éditeur: Royal Society of Chemistry
DOI: 10.1039/c8ta10167a

Evaluating Charge Equilibration Methods To Generate Electrostatic Fields in Nanoporous Materials

Auteurs: Daniele Ongari, Peter G. Boyd, Ozge Kadioglu, Amber K. Mace, Seda Keskin, Berend Smit
Publié dans: Journal of Chemical Theory and Computation, Numéro 15/1, 2018, Page(s) 382-401, ISSN 1549-9618
Éditeur: American Chemical Society
DOI: 10.1021/acs.jctc.8b00669

An extensive comparative analysis of two MOF databases: high-throughput screening of computation-ready MOFs for CH 4 and H 2 adsorption

Auteurs: Cigdem Altintas, Gokay Avci, Hilal Daglar, Ayda Nemati Vesali Azar, Ilknur Erucar, Sadiye Velioglu, Seda Keskin
Publié dans: Journal of Materials Chemistry A, 2019, ISSN 2050-7488
Éditeur: Royal Society of Chemistry
DOI: 10.1039/c9ta01378d

Reply to Comment on “Database for CO 2 Separation Performances of MOFs Based on Computational Materials Screening”

Auteurs: Cigdem Altintas, Sadiye Velioglu, Seda Keskin
Publié dans: ACS Applied Materials & Interfaces, Numéro 11/18, 2019, Page(s) 16266-16271, ISSN 1944-8244
Éditeur: American Chemical Society
DOI: 10.1021/acsami.9b02614

Improving CO 2 Separation Performance of MIL‐53(Al) by Incorporating 1‐ n ‐Butyl‐3‐Methylimidazolium Methyl Sulfate

Auteurs: Harun Kulak, H. Mert Polat, Safiyye Kavak, Seda Keskin, Alper Uzun
Publié dans: Energy Technology, Numéro 7/7, 2019, Page(s) 1900157, ISSN 2194-4288
Éditeur: Wiley
DOI: 10.1002/ente.201900157

Large-Scale Computational Screening of Metal Organic Framework (MOF) Membranes and MOF-Based Polymer Membranes for H 2 /N 2 Separations

Auteurs: Ayda Nemati Vesali Azar, Sadiye Velioglu, Seda Keskin
Publié dans: ACS Sustainable Chemistry & Engineering, Numéro 7/10, 2019, Page(s) 9525-9536, ISSN 2168-0485
Éditeur: American Chemical Society
DOI: 10.1021/acssuschemeng.9b01020

Unlocking CO2 separation performance of ionic liquid/CuBTC composites: Combining experiments with molecular simulations

Auteurs: H. Mert Polat, Muhammad Zeeshan, Alper Uzun, Seda Keskin
Publié dans: Chemical Engineering Journal, Numéro 373, 2019, Page(s) 1179-1189, ISSN 1385-8947
Éditeur: Elsevier BV
DOI: 10.1016/j.cej.2019.05.113

MIL‐53(Al) as a Versatile Platform for Ionic‐Liquid/MOF Composites to Enhance CO 2 Selectivity over CH 4 and N 2

Auteurs: Safiyye Kavak, H. Mert Polat, Harun Kulak, Seda Keskin, Alper Uzun
Publié dans: Chemistry – An Asian Journal, Numéro 14/20, 2019, Page(s) 3655-3667, ISSN 1861-4728
Éditeur: Wiley - V C H Verlag GmbbH & Co.
DOI: 10.1002/asia.201900634

Role of partial charge assignment methods in high-throughput screening of MOF adsorbents and membranes for CO 2 /CH 4 separation

Auteurs: Cigdem Altintas, Seda Keskin
Publié dans: Molecular Systems Design & Engineering, Numéro 5/2, 2020, Page(s) 532-543, ISSN 2058-9689
Éditeur: RSC
DOI: 10.1039/c9me00163h

Unlocking the Effect of H 2 O on CO 2 Separation Performance of Promising MOFs Using Atomically Detailed Simulations

Auteurs: Ilknur Erucar, Seda Keskin
Publié dans: Industrial & Engineering Chemistry Research, Numéro 59/7, 2020, Page(s) 3141-3152, ISSN 0888-5885
Éditeur: American Chemical Society
DOI: 10.1021/acs.iecr.9b05487

High‐Throughput Screening of Metal Organic Frameworks as Fillers in Mixed Matrix Membranes for Flue Gas Separation

Auteurs: Hilal Daglar, Seda Keskin
Publié dans: Advanced Theory and Simulations, Numéro 2/11, 2019, Page(s) 1900109, ISSN 2513-0390
Éditeur: Wiley
DOI: 10.1002/adts.201900109

In Silico Design of Metal Organic Frameworks with Enhanced CO 2 Separation Performances: Role of Metal Sites

Auteurs: Gokay Avci, Sadiye Velioglu, Seda Keskin
Publié dans: The Journal of Physical Chemistry C, Numéro 123/46, 2019, Page(s) 28255-28265, ISSN 1932-7447
Éditeur: American Chemical Society
DOI: 10.1021/acs.jpcc.9b08581

Multi-Level Computational Screening of in Silico Designed MOFs for Efficient SO2 Capture

Auteurs: Hakan Demir; Seda Keskin
Publié dans: Journal of Physical Chemistry C, Numéro 5, 2022, ISSN 1932-7455
Éditeur: American Chemical Society
DOI: 10.1021/acs.jpcc.2c00227

Revealing the effect of structure curations on the simulated CO 2 separation performances of MOFs

Auteurs: Sadiye Velioglu, Seda Keskin
Publié dans: Materials Advances, Numéro 1/3, 2020, Page(s) 341-353, ISSN 2633-5409
Éditeur: Royal Society of Chemistry
DOI: 10.1039/d0ma00039f

Influence of anion size and electronic structure on the gas separation performance of ionic liquid/ZIF-8 composites

Auteurs: Muhammad Zeeshan, Harun Kulak, Safiyye Kavak, H. Mert Polat, Ozce Durak, Seda Keskin, Alper Uzun
Publié dans: Microporous and Mesoporous Materials, Numéro 306, 2020, Page(s) 110446, ISSN 1387-1811
Éditeur: Elsevier BV
DOI: 10.1016/j.micromeso.2020.110446

How Reproducible Are Surface Areas Calculated from the BET Equation

Auteurs: Johannes Osterrieth; James Rampersad; David G. Madden; Nakul Rampal; Luka Skoric; Bethany Connolly; Mark Allendorf; Vitalie Stavila; JONATHAN SNIDER; Rob Ameloot; Joao Marreiros; Conchi O. Ania; Diana C. S. Azevedo; Enrique Vilarrasa-García; Bianca F Santos; Xian-He Bu; Xe Zang; Hana Bunzen; Neil Champness; Sarah L. Griffin; Banglin Chen; Rui-Biao Lin; Benoit Coasne; Seth M. Cohen; Jessica C. Mor
Publié dans: Advanced Materials, 2022, ISSN 1521-4095
Éditeur: Wiley
DOI: 10.1002/adma.202201502

Recent advances, opportunities, and challenges in high-throughput computational screening of MOFs for gas separations

Auteurs: Hilal Daglar, Seda Keskin
Publié dans: Coordination Chemistry Reviews, Numéro 422, 2020, Page(s) 213470, ISSN 0010-8545
Éditeur: Elsevier BV
DOI: 10.1016/j.ccr.2020.213470

CO2 separation from flue gas mixture using [BMIM][BF4]/MOF composites: Linking high-throughput computational screening with experiments

Auteurs: H. Mert Polat, Safiyye Kavak, Harun Kulak, Alper Uzun, Seda Keskin
Publié dans: Chemical Engineering Journal, Numéro 394, 2020, Page(s) 124916, ISSN 1385-8947
Éditeur: Elsevier BV
DOI: 10.1016/j.cej.2020.124916

Do New MOFs Perform Better for CO 2 Capture and H 2 Purification? Computational Screening of the Updated MOF Database

Auteurs: Gokay Avci, Ilknur Erucar, Seda Keskin
Publié dans: ACS Applied Materials & Interfaces, Numéro 12/37, 2020, Page(s) 41567-41579, ISSN 1944-8244
Éditeur: American Chemical Society
DOI: 10.1021/acsami.0c12330

Metal Exchange Boosts the CO2 Selectivity of MOFs having Zn-oxide Node

Auteurs: Gokay Avci, Cigdem Altintas, Seda Keskin
Publié dans: Journal of Physical Chemistry C, 2021, ISSN 1932-7447
Éditeur: American Chemical Society
DOI: 10.1021/acs.jpcc.1c03630

Composite of MIL-101(Cr) with a Pyrrolidinium-Based Ionic Liquid Providing High CO2 Selectivity

Auteurs: Nitasha Habib; Ozce Durak; Hasan Can Gulbalkan; Ahmet Safa Aydogdu; Seda Keskin; Alper Uzun
Publié dans: ACS Applied Engineering Materials, 2023, ISSN 2574-0962
Éditeur: American Chemical Society
DOI: 10.1021/acsaenm.3c00010

MOF-based MMMs breaking the upper bounds of polymers for a large variety of gas separations

Auteurs: Hilal Daglar, Sena Aydin, Seda Keskin
Publié dans: Separation and Purification Technology, 2021, ISSN 1383-5866
Éditeur: Pergamon Press Ltd.
DOI: 10.1016/j.seppur.2021.119811

Accelerating Discovery of COFs for CO2 Capture and H2 Purification Using Structurally Guided Computational Screening

Auteurs: Gokhan Onder Aksu, Ilknur Erucar, Zeynep Pinar Haslak, Seda Keskin
Publié dans: Chemical Engineering Journal, 2021, ISSN 1385-8947
Éditeur: Elsevier BV
DOI: 10.1016/j.cej.2021.131574

Computational Investigation of Dual Filler-Incorporated Polymer Membranes for Efficient CO2 and H2 Separation: MOF/COF/Polymer Mixed Matrix Membranes

Auteurs: Sena Aydin; Cigdem Altintas; Ilknur Erucar; Seda Keskin
Publié dans: Industrial and Engineering Chemistry Research, Numéro 7, 2022, ISSN 1520-5045
Éditeur: American Chemical Society
DOI: 10.1021/acs.iecr.2c04500

An Integrated Computational–Experimental Hierarchical Approach for the Rational Design of an IL/UiO‐66 Composite Offering Infinite CO2 Selectivity

Auteurs: Muhammad Zeeshan; Hasan Can Gulbalkan; Ozce Durak; Zeynep Pinar Haslak; Ugur Unal; Seda Keskin; Alper Uzun
Publié dans: Advanced Functional Materials, Numéro 14, 2022, ISSN 1616-3028
Éditeur: Wiley
DOI: 10.1002/adfm.202204149

Hierarchical Computational Screening of Quantum Metal–Organic Framework Database to Identify Metal–Organic Frameworks for Volatile Organic-Compound Capture from Air

Auteurs: Goktug Ercakir; Gokhan Onder Aksu; Cigdem Altintas; Seda Keskin
Publié dans: ACS Engineering Au, 2023, ISSN 2694-2488
Éditeur: American Chemical Society
DOI: 10.1021/acsengineeringau.3c00039

Rapid and Accurate Screening of the COF Space for Natural Gas Purification: COFInformatics

Auteurs: Gokhan Onder Aksu;Seda Keskin
Publié dans: ACS Applied Materials and Interfaces, 2024, ISSN 1944-8244
Éditeur: American Chemical Society
DOI: 10.1021/acsami.4c01641

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