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COSMOS SIGNED

Computational Simulations of MOFs for Gas Separations

Total Cost €

EC-Contrib. €

Partnership

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COSMOS project word cloud

Explore the words cloud of the COSMOS project. It provides you a very rough idea of what is the project "COSMOS" about.

excellent organic atomic frameworks practical obtain pore relations rapid ch4 predict performances diffusion fascinating stage simulations time accurate thermal considering decade shapes n2 adsorption gas purification chemical flue computationally hydrogen efficient direct computational molecular adsorbents insights good nanoporous manners library tested guidelines performance technologically complete thousands lab efforts continuous combining porosities experiments outstanding h2 materials natural scientifically performing recovery synthesized capture creates fundamental membrane purely last mixtures sizes structure membranes separation practically metal technologies stabilities experimental mofs adsorbent mof surface energy co2 functionalities

Project "COSMOS" data sheet

The following table provides information about the project.

Coordinator	KOC UNIVERSITY Organization address address: RUMELI FENERI YOLU SARIYER city: ISTANBUL postcode: 34450 website: www.ku.edu.tr 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

Partnership

Take a look of project's partnership.

#	participants	country	role	EC contrib. [€]
1	KOC UNIVERSITY KOC UNIVERSITY Organization address address: RUMELI FENERI YOLU SARIYER city: ISTANBUL postcode: 34450 website: www.ku.edu.tr contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	TR (ISTANBUL)	coordinator	1˙500˙000.00

Map

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.

Publications

List of publications.
year	authors and title	journal	last update
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 MILâ€53(Al) as a Versatile Platform for Ionicâ€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 â€“ 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 MILâ€53(Al) by Incorporating 1â€ n â€Butylâ€3â€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 Highâ€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 â€œDatabase for CO 2 Separation Performances of MOFs Based on Computational Materials Screeningâ€ 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 structureâ€“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/metalâ€“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 Metalâ€“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 IsÄ±k, Ugur Unal, Volkan Ortalan, Seda Keskin, Alper Uzun Coreâ€“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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