Molecular simulations for adsorption and separation of thiophene and benzene in Cu-BTC and IRMOF-1 metal–organic frameworks

Templated fabrication of hierarchically porous metal–organic frameworks and simulation of crystal growth

“…4a. Since the side pockets of Cu-BTC are almost inaccessible for toluene molecules, 56,57 the adsorption loading in the structures exclusively containing SP defects should be closest to the defect-free experimental results, and thus we assumed the SP defects as a "ideal" conguration in Cu-BTC when adsorbing toluene. A weighted summation algorithm was used to calculate the composition of each defect type in real materials, as shown in eqn (2): 58…”

Enhancement effect of lithium-doping functionalization on methanol adsorption in copper-based metal-organic framework

“…A7(b). Generally, the total interaction is dominated by either the adsorbate-adsorbate or adsorbate-framework interaction, depending on the relative strength of them (Zeng et al, 2012). To clarify, we provided the potential energies for the adsorption when only adsorbate-adsorbate or adsorbateadsorbent interaction (including vdW and electrostatic interaction for each pair) exist, as shown in supporting Fig.…”

Improved Desulfurization Performance of Polyethyleneglycol Membrane by Incorporating Metal Organic Framework CuBTC

“…This result was consistent with the trend of permeability and selectivity of the membranes. The pore diameter of CuBTC was 0.96 nm, and the kinetic diameters of thiophene and n-heptane are only 0.46 nm [24] and 0.43 nm [25], respectively. When the CuBTC loading was less than 3%, the filled CuBTC provides molecular permeating channels to thiophene and n-heptane due to its larger pore size; thus, the permeation flux increased.…”