TY - JOUR
T1 - Methane sorption in a family of qzd-MOFs: A multiscale computational study
AU - Suetin, Mikhail
AU - Peskov, Maxim
AU - Schwingenschlögl, Udo
N1 - KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST). We thank Professor Lev Sarkisov for the help in using Poreblazer program.
PY - 2019/10/28
Y1 - 2019/10/28
N2 - A new family of metal-organic frameworks with qzd topology is proposed and exhaustively studied using multiscale computational analysis (grand canonical Monte Carlo; molecular mechanics; density functional theory) to reveal the structure-property relationships for predicting frameworks with high total methane uptake and working capacity. In our approach we take into account different linkers with triple bonds and/or benzene rings. Grand canonical Monte Carlo simulations demonstrate for several of the designed frameworks excellent methane storage properties, such as a balanced working capacity of 56 wt%, 264 cm3 (STP) cm−3 at 5–80 bar and 240 K.
AB - A new family of metal-organic frameworks with qzd topology is proposed and exhaustively studied using multiscale computational analysis (grand canonical Monte Carlo; molecular mechanics; density functional theory) to reveal the structure-property relationships for predicting frameworks with high total methane uptake and working capacity. In our approach we take into account different linkers with triple bonds and/or benzene rings. Grand canonical Monte Carlo simulations demonstrate for several of the designed frameworks excellent methane storage properties, such as a balanced working capacity of 56 wt%, 264 cm3 (STP) cm−3 at 5–80 bar and 240 K.
UR - http://hdl.handle.net/10754/660971
UR - https://linkinghub.elsevier.com/retrieve/pii/S1385894719327081
UR - http://www.scopus.com/inward/record.url?scp=85076577887&partnerID=8YFLogxK
U2 - 10.1016/j.cej.2019.123296
DO - 10.1016/j.cej.2019.123296
M3 - Article
SN - 1385-8947
VL - 384
SP - 123296
JO - Chemical Engineering Journal
JF - Chemical Engineering Journal
ER -