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Computational Simulations of MOFs for Gas Separations

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Publications

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

Author(s): Gokhan Onder Aksu, Hilal Daglar, Cigdem Altintas, Seda Keskin
Published in: The Journal of Physical Chemistry C, 2020, ISSN 1932-7447
DOI: 10.1021/acs.jpcc.0c07062

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

Author(s): Hilal Daglar, Ilknur Erucar, Seda Keskin
Published in: Journal of Membrane Science, Issue 618, 2021, Page(s) 118555, ISSN 0376-7388
DOI: 10.1016/j.memsci.2020.118555

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

Author(s): Omer Faruk Altundal, Cigdem Altintas, Seda Keskin
Published in: Journal of Materials Chemistry A, Issue 8/29, 2020, Page(s) 14609-14623, ISSN 2050-7488
DOI: 10.1039/d0ta04574h

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

Author(s): Cigdem Altintas, Ilknur Erucar, Seda Keskin
Published in: ACS Applied Materials & Interfaces, Issue 10/4, 2018, Page(s) 3668-3679, ISSN 1944-8244
DOI: 10.1021/acsami.7b18037

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

Author(s): Cigdem Altintas, Seda Keskin
Published in: RSC Advances, Issue 7/82, 2017, Page(s) 52283-52295, ISSN 2046-2069
DOI: 10.1039/c7ra11562h

Computational Screening of MOFs for Acetylene Separation

Author(s): Ayda Nemati Vesali Azar, Seda Keskin
Published in: Frontiers in Chemistry, Issue 6, 2018, ISSN 2296-2646
DOI: 10.3389/fchem.2018.00036

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

Author(s): Ilknur Erucar, Seda Keskin
Published in: Frontiers in Materials, Issue 5, 2018, ISSN 2296-8016
DOI: 10.3389/fmats.2018.00004

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

Author(s): Cigdem Altintas, Gokay Avci, Hilal Daglar, Ayda Nemati Vesali Azar, Sadiye Velioglu, Ilknur Erucar, Seda Keskin
Published in: ACS Applied Materials & Interfaces, Issue 10/20, 2018, Page(s) 17257-17268, ISSN 1944-8244
DOI: 10.1021/acsami.8b04600

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

Author(s): Derya Dokur, Seda Keskin
Published in: Industrial & Engineering Chemistry Research, Issue 57/6, 2018, Page(s) 2298-2309, ISSN 0888-5885
DOI: 10.1021/acs.iecr.7b04792

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

Author(s): Cigdem Altintas, Gokay Avci, Hilal Daglar, Ezgi Gulcay, Ilknur Erucar, Seda Keskin
Published in: Journal of Materials Chemistry A, Issue 6/14, 2018, Page(s) 5836-5847, ISSN 2050-7488
DOI: 10.1039/C8TA01547C

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

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

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

Author(s): Muhammad Zeeshan, Seda Keskin, Alper Uzun
Published in: Polyhedron, Issue 155, 2018, Page(s) 485-492, ISSN 0277-5387
DOI: 10.1016/j.poly.2018.08.073

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

Author(s): Gokay Avci, Sadiye Velioglu, Seda Keskin
Published in: ACS Applied Materials & Interfaces, Issue 10/39, 2018, Page(s) 33693-33706, ISSN 1944-8244
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

Author(s): Hilal Daglar, Seda Keskin
Published in: The Journal of Physical Chemistry C, Issue 122/30, 2018, Page(s) 17347-17357, ISSN 1932-7447
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

Author(s): Cigdem Altintas, Seda Keskin
Published in: ACS Sustainable Chemistry & Engineering, Issue 7/2, 2018, Page(s) 2739-2750, ISSN 2168-0485
DOI: 10.1021/acssuschemeng.8b05832

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

Author(s): Vahid Nozari, Muhammad Zeeshan, Seda Keskin, Alper Uzun
Published in: CrystEngComm, Issue 20/44, 2018, Page(s) 7137-7143, ISSN 1466-8033
DOI: 10.1039/c8ce01364k

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

Author(s): Sadiye Velioglu, Seda Keskin
Published in: Journal of Materials Chemistry A, Issue 7/5, 2019, Page(s) 2301-2314, ISSN 2050-7488
DOI: 10.1039/c8ta10167a

Evaluating Charge Equilibration Methods To Generate Electrostatic Fields in Nanoporous Materials

Author(s): Daniele Ongari, Peter G. Boyd, Ozge Kadioglu, Amber K. Mace, Seda Keskin, Berend Smit
Published in: Journal of Chemical Theory and Computation, Issue 15/1, 2018, Page(s) 382-401, ISSN 1549-9618
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

Author(s): Cigdem Altintas, Gokay Avci, Hilal Daglar, Ayda Nemati Vesali Azar, Ilknur Erucar, Sadiye Velioglu, Seda Keskin
Published in: Journal of Materials Chemistry A, 2019, ISSN 2050-7488
DOI: 10.1039/c9ta01378d

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

Author(s): Cigdem Altintas, Sadiye Velioglu, Seda Keskin
Published in: ACS Applied Materials & Interfaces, Issue 11/18, 2019, Page(s) 16266-16271, ISSN 1944-8244
DOI: 10.1021/acsami.9b02614

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

Author(s): Harun Kulak, H. Mert Polat, Safiyye Kavak, Seda Keskin, Alper Uzun
Published in: Energy Technology, Issue 7/7, 2019, Page(s) 1900157, ISSN 2194-4288
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

Author(s): Ayda Nemati Vesali Azar, Sadiye Velioglu, Seda Keskin
Published in: ACS Sustainable Chemistry & Engineering, Issue 7/10, 2019, Page(s) 9525-9536, ISSN 2168-0485
DOI: 10.1021/acssuschemeng.9b01020

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

Author(s): H. Mert Polat, Muhammad Zeeshan, Alper Uzun, Seda Keskin
Published in: Chemical Engineering Journal, Issue 373, 2019, Page(s) 1179-1189, ISSN 1385-8947
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

Author(s): Safiyye Kavak, H. Mert Polat, Harun Kulak, Seda Keskin, Alper Uzun
Published in: Chemistry – An Asian Journal, Issue 14/20, 2019, Page(s) 3655-3667, ISSN 1861-4728
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

Author(s): Cigdem Altintas, Seda Keskin
Published in: Molecular Systems Design & Engineering, Issue 5/2, 2020, Page(s) 532-543, ISSN 2058-9689
DOI: 10.1039/c9me00163h

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

Author(s): Ilknur Erucar, Seda Keskin
Published in: Industrial & Engineering Chemistry Research, Issue 59/7, 2020, Page(s) 3141-3152, ISSN 0888-5885
DOI: 10.1021/acs.iecr.9b05487

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

Author(s): Hilal Daglar, Seda Keskin
Published in: Advanced Theory and Simulations, Issue 2/11, 2019, Page(s) 1900109, ISSN 2513-0390
DOI: 10.1002/adts.201900109

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

Author(s): Gokay Avci, Sadiye Velioglu, Seda Keskin
Published in: The Journal of Physical Chemistry C, Issue 123/46, 2019, Page(s) 28255-28265, ISSN 1932-7447
DOI: 10.1021/acs.jpcc.9b08581

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

Author(s): Sadiye Velioglu, Seda Keskin
Published in: Materials Advances, Issue 1/3, 2020, Page(s) 341-353, ISSN 2633-5409
DOI: 10.1039/d0ma00039f

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

Author(s): Muhammad Zeeshan, Harun Kulak, Safiyye Kavak, H. Mert Polat, Ozce Durak, Seda Keskin, Alper Uzun
Published in: Microporous and Mesoporous Materials, Issue 306, 2020, Page(s) 110446, ISSN 1387-1811
DOI: 10.1016/j.micromeso.2020.110446

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

Author(s): Hilal Daglar, Seda Keskin
Published in: Coordination Chemistry Reviews, Issue 422, 2020, Page(s) 213470, ISSN 0010-8545
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

Author(s): H. Mert Polat, Safiyye Kavak, Harun Kulak, Alper Uzun, Seda Keskin
Published in: Chemical Engineering Journal, Issue 394, 2020, Page(s) 124916, ISSN 1385-8947
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

Author(s): Gokay Avci, Ilknur Erucar, Seda Keskin
Published in: ACS Applied Materials & Interfaces, Issue 12/37, 2020, Page(s) 41567-41579, ISSN 1944-8244
DOI: 10.1021/acsami.0c12330