Our first results on screening of the MOF database for CH4/H2 separation is published in ACS Applied Materials and Interfaces: http://pubs.acs.org/doi/10.1021/acsami.7b18037
High-throughput Molecular Simulations of MOFs
We have four new publications on (i) the effect of the force field used in molecular simulations on the ranking of MOFs for CO2 separations, (ii) computational screening of MOFs for acetylene separation (iii) computational screening of MOFs for ethane separations (iv) a review on high throughput computational screening of MOFs for CO2 separations.
(i) Dokur D. and Keskin S. “Effects of Force Field Selection on the Computational Ranking of MOFs for CO2 Separations” Industrial & Engineering Chemistry Research 57(6), 2298-2309 (2018).
(ii) Azar A. and Keskin S. “Computational Screening of MOFs for Acetylene Separation” Frontiers in Chemistry 6, 36, 1-10 (2018).
(iii) Altintas C. and Keskin S. “Molecular Simulations of MOF Membranes for Separation of Ethane/Ethene and Ethane/Methane Mixtures” RSC Advances 7 (82), 52283-52295 (2017).
(iv) Erucar I. and Keskin S. “High-throughput Molecular Simulations of MOFs for CO2 Separation: Opportunities and Challenges” Frontiers in Materials 5:4, 1-6 (2018).
Welcome to COSMOS webpage!
This web page is designed to share the research outcome of an ERC-2017-Starting Project, COSMOS (Computational simulation of MOFs for gas separations).