Modelling of CO2 capture

  “To gain insight into the effect of the fluorinated ligand on the MOF structural properties and CO2 adsorption ability, DFT simulations in the gas phase

https://doi.org/10.1016/j.cej.2021.131574 “In this study, we screened 69,840 hypothetical COFs by using an efficient and structurally directed computational approach based on the structure-performance relations that we

https://doi.org/10.1016/j.cej.2021.131574 “Both hypoCOF-A and hypoCOF-M sets were first evaluated for their CO2/H2 separation performances at PSA and VSA conditions. Fig. 3(a-b) depict the relationship between Sads,CO2/H2 and ΔNCO2 for a total

https://doi.org/10.1016/j.cej.2021.131574 “High-throughput computational screening (HTCS) is an efficient approach for assessing the potential of several thousands of materials for various gas separations and guiding the

https://doi.org/10.1016/j.cej.2021.131574 “We started with the hypoCOF database which consists of 69,840 structures [28]. HypoCOF structures were named as linkerA_linkerB_net_interp_#, where “A” and “B” denote the linkers

https://www.nature.com/articles/s41598-021-04168-w “With increasing pressure, the saturation process of the MOFs’ pores will be facilitated according to the room-temperature isotherms. From these isotherms, it can be

https://www.nature.com/articles/s41598-021-04168-w “Regarding developing and testing MOF, there are some important challenges and obstacles to overcome or be solved using alternative methods. Firstly, experimental investigation of