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Computational Simulations of MOFs for Gas Separations

Total Cost €


EC-Contrib. €






Project "COSMOS" data sheet

The following table provides information about the project.


Organization address
postcode: 34450

contact info
title: n.a.
name: n.a.
surname: n.a.
function: n.a.
email: n.a.
telephone: n.a.
fax: n.a.

 Coordinator Country Turkey [TR]
 Total cost 1˙500˙000 €
 EC max contribution 1˙500˙000 € (100%)
 Programme 1. H2020-EU.1.1. (EXCELLENT SCIENCE - European Research Council (ERC))
 Code Call ERC-2017-STG
 Funding Scheme ERC-STG
 Starting year 2017
 Duration (year-month-day) from 2017-10-01   to  2022-09-30


Take a look of project's partnership.

# participants  country  role  EC contrib. [€] 
1    KOC UNIVERSITY TR (ISTANBUL) coordinator 1˙500˙000.00


 Project objective

Metal organic frameworks (MOFs) are recently considered as new fascinating nanoporous materials. MOFs have very large surface areas, high porosities, various pore sizes/shapes, chemical functionalities and good thermal/chemical stabilities. These properties make MOFs highly promising for gas separation applications. Thousands of MOFs have been synthesized in the last decade. The large number of available MOFs creates excellent opportunities to develop energy-efficient gas separation technologies. On the other hand, it is very challenging to identify the best materials for each gas separation of interest. Considering the continuous rapid increase in the number of synthesized materials, it is practically not possible to test each MOF using purely experimental manners. Highly accurate computational methods are required to identify the most promising MOFs to direct experimental efforts, time and resources to those materials. In this project, I will build a complete MOF library and use molecular simulations to assess adsorption and diffusion properties of gas mixtures in MOFs. Results of simulations will be used to predict adsorbent and membrane properties of MOFs for scientifically and technologically important gas separation processes such as CO2/CH4 (natural gas purification), CO2/N2 (flue gas separation), CO2/H2, CH4/H2 and N2/H2 (hydrogen recovery). I will obtain the fundamental, atomic-level insights into the common features of the top-performing MOFs and establish structure-performance relations. These relations will be used as guidelines to computationally design new MOFs with outstanding separation performances for CO2 capture and H2 recovery. These new MOFs will be finally synthesized in the lab scale and tested as adsorbents and membranes under practical operating conditions for each gas separation of interest. Combining a multi-stage computational approach with experiments, this project will lead to novel, efficient gas separation technologies based on MOFs.


year authors and title journal last update
List of publications.
2019 Ayda Nemati Vesali Azar, Sadiye Velioglu, Seda Keskin
Large-Scale Computational Screening of Metal Organic Framework (MOF) Membranes and MOF-Based Polymer Membranes for H 2 /N 2 Separations
published pages: 9525-9536, ISSN: 2168-0485, DOI: 10.1021/acssuschemeng.9b01020
ACS Sustainable Chemistry & Engineering 7/10 2020-04-03
2020 Ilknur Erucar, Seda Keskin
Unlocking the Effect of H 2 O on CO 2 Separation Performance of Promising MOFs Using Atomically Detailed Simulations
published pages: 3141-3152, ISSN: 0888-5885, DOI: 10.1021/acs.iecr.9b05487
Industrial & Engineering Chemistry Research 59/7 2020-04-03
2019 Safiyye Kavak, H. Mert Polat, Harun Kulak, Seda Keskin, Alper Uzun
MIL‐53(Al) as a Versatile Platform for Ionic‐Liquid/MOF Composites to Enhance CO 2 Selectivity over CH 4 and N 2
published pages: 3655-3667, ISSN: 1861-4728, DOI: 10.1002/asia.201900634
Chemistry – An Asian Journal 14/20 2020-04-03
2019 Harun Kulak, H. Mert Polat, Safiyye Kavak, Seda Keskin, Alper Uzun
Improving CO 2 Separation Performance of MIL‐53(Al) by Incorporating 1‐ n ‐Butyl‐3‐Methylimidazolium Methyl Sulfate
published pages: 1900157, ISSN: 2194-4288, DOI: 10.1002/ente.201900157
Energy Technology 7/7 2020-04-03
2020 Cigdem Altintas, Seda Keskin
Role of partial charge assignment methods in high-throughput screening of MOF adsorbents and membranes for CO 2 /CH 4 separation
published pages: 532-543, ISSN: 2058-9689, DOI: 10.1039/c9me00163h
Molecular Systems Design & Engineering 5/2 2020-04-03
2019 H. Mert Polat, Muhammad Zeeshan, Alper Uzun, Seda Keskin
Unlocking CO2 separation performance of ionic liquid/CuBTC composites: Combining experiments with molecular simulations
published pages: 1179-1189, ISSN: 1385-8947, DOI: 10.1016/j.cej.2019.05.113
Chemical Engineering Journal 373 2020-04-03
2019 Gokay Avci, Sadiye Velioglu, Seda Keskin
In Silico Design of Metal Organic Frameworks with Enhanced CO 2 Separation Performances: Role of Metal Sites
published pages: 28255-28265, ISSN: 1932-7447, DOI: 10.1021/acs.jpcc.9b08581
The Journal of Physical Chemistry C 123/46 2020-04-03
2019 Hilal Daglar, Seda Keskin
High‐Throughput Screening of Metal Organic Frameworks as Fillers in Mixed Matrix Membranes for Flue Gas Separation
published pages: 1900109, ISSN: 2513-0390, DOI: 10.1002/adts.201900109
Advanced Theory and Simulations 2/11 2020-04-03
2019 Cigdem Altintas, Sadiye Velioglu, Seda Keskin
Reply to Comment on “Database for CO 2 Separation Performances of MOFs Based on Computational Materials Screening”
published pages: 16266-16271, ISSN: 1944-8244, DOI: 10.1021/acsami.9b02614
ACS Applied Materials & Interfaces 11/18 2020-04-03
2018 Ayda Nemati Vesali Azar, Seda Keskin
Computational Screening of MOFs for Acetylene Separation
published pages: , ISSN: 2296-2646, DOI: 10.3389/fchem.2018.00036
Frontiers in Chemistry 6 2019-06-11
2017 Cigdem Altintas, Seda Keskin
Molecular simulations of MOF membranes for separation of ethane/ethene and ethane/methane mixtures
published pages: 52283-52295, ISSN: 2046-2069, DOI: 10.1039/c7ra11562h
RSC Advances 7/82 2019-06-11
2018 Ilknur Erucar, Seda Keskin
High-Throughput Molecular Simulations of Metal Organic Frameworks for CO2 Separation: Opportunities and Challenges
published pages: , ISSN: 2296-8016, DOI: 10.3389/fmats.2018.00004
Frontiers in Materials 5 2019-06-11
2018 Cigdem Altintas, Ilknur Erucar, Seda Keskin
High-Throughput Computational Screening of the Metal Organic Framework Database for CH 4 /H 2 Separations
published pages: 3668-3679, ISSN: 1944-8244, DOI: 10.1021/acsami.7b18037
ACS Applied Materials & Interfaces 10/4 2019-06-11
2018 Cigdem Altintas, Gokay Avci, Hilal Daglar, Ezgi Gulcay, Ilknur Erucar, Seda Keskin
Computer simulations of 4240 MOF membranes for H 2 /CH 4 separations: insights into structure–performance relations
published pages: 5836-5847, ISSN: 2050-7488, DOI: 10.1039/C8TA01547C
Journal of Materials Chemistry A 6/14 2019-06-11
2018 Cigdem Altintas, Gokay Avci, Hilal Daglar, Ayda Nemati Vesali Azar, Sadiye Velioglu, Ilknur Erucar, Seda Keskin
Database for CO 2 Separation Performances of MOFs Based on Computational Materials Screening
published pages: 17257-17268, ISSN: 1944-8244, DOI: 10.1021/acsami.8b04600
ACS Applied Materials & Interfaces 10/20 2019-06-11
2018 Derya Dokur, Seda Keskin
Effects of Force Field Selection on the Computational Ranking of MOFs for CO 2 Separations
published pages: 2298-2309, ISSN: 0888-5885, DOI: 10.1021/acs.iecr.7b04792
Industrial & Engineering Chemistry Research 57/6 2019-06-11
2018 Gokay Avci, Sadiye Velioglu, Seda Keskin
High-Throughput Screening of MOF Adsorbents and Membranes for H 2 Purification and CO 2 Capture
published pages: 33693-33706, ISSN: 1944-8244, DOI: 10.1021/acsami.8b12746
ACS Applied Materials & Interfaces 10/39 2019-06-03
2018 Muhammad Zeeshan, Seda Keskin, Alper Uzun
Enhancing CO2/CH4 and CO2/N2 separation performances of ZIF-8 by post-synthesis modification with [BMIM][SCN]
published pages: 485-492, ISSN: 0277-5387, DOI: 10.1016/j.poly.2018.08.073
Polyhedron 155 2019-06-03
2018 Vahid Nozari, Muhammad Zeeshan, Seda Keskin, Alper Uzun
Effect of methylation of ionic liquids on the gas separation performance of ionic liquid/metal–organic framework composites
published pages: 7137-7143, ISSN: 1466-8033, DOI: 10.1039/c8ce01364k
CrystEngComm 20/44 2019-06-03
2018 Cigdem Altintas, Seda Keskin
Molecular Simulations of MOF Membranes and Performance Predictions of MOF/Polymer Mixed Matrix Membranes for CO 2 /CH 4 Separations
published pages: 2739-2750, ISSN: 2168-0485, DOI: 10.1021/acssuschemeng.8b05832
ACS Sustainable Chemistry & Engineering 7/2 2019-06-03
2018 Hilal Daglar, Seda Keskin
Computational Screening of Metal–Organic Frameworks for Membrane-Based CO 2 /N 2 /H 2 O Separations: Best Materials for Flue Gas Separation
published pages: 17347-17357, ISSN: 1932-7447, DOI: 10.1021/acs.jpcc.8b05416
The Journal of Physical Chemistry C 122/30 2019-06-03
2019 Sadiye Velioglu, Seda Keskin
Simulation of H 2 /CH 4 mixture permeation through MOF membranes using non-equilibrium molecular dynamics
published pages: 2301-2314, ISSN: 2050-7488, DOI: 10.1039/c8ta10167a
Journal of Materials Chemistry A 7/5 2019-06-03
2018 Muhammad Zeeshan, Vahid Nozari, M. Baris Yagci, Tugba Isık, Ugur Unal, Volkan Ortalan, Seda Keskin, Alper Uzun
Core–Shell Type Ionic Liquid/Metal Organic Framework Composite: An Exceptionally High CO 2 /CH 4 Selectivity
published pages: 10113-10116, ISSN: 0002-7863, DOI: 10.1021/jacs.8b05802
Journal of the American Chemical Society 140/32 2019-06-03
2019 Cigdem Altintas, Gokay Avci, Hilal Daglar, Ayda Nemati Vesali Azar, Ilknur Erucar, Sadiye Velioglu, Seda Keskin
An extensive comparative analysis of two MOF databases: high-throughput screening of computation-ready MOFs for CH 4 and H 2 adsorption
published pages: , ISSN: 2050-7488, DOI: 10.1039/c9ta01378d
Journal of Materials Chemistry A 2019-06-03
2018 Daniele Ongari, Peter G. Boyd, Ozge Kadioglu, Amber K. Mace, Seda Keskin, Berend Smit
Evaluating Charge Equilibration Methods To Generate Electrostatic Fields in Nanoporous Materials
published pages: 382-401, ISSN: 1549-9618, DOI: 10.1021/acs.jctc.8b00669
Journal of Chemical Theory and Computation 15/1 2019-06-03

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