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).