Molecular dynamics simulations of metal-organic frameworks as membranes for gas mixtures separation

Computational Screening of Metal–Organic Frameworks for Membrane-Based CO2/N2/H2O Separations: Best Materials for Flue Gas Separation

“…Because of the computational expense and long time requirement of modeling CO 2 and N 2 molecules, molecular simulations of the entire MOF database have not been performed for CO 2 /N 2 separation. Molecular simulations generally examined a single type of MOF membrane such as IRMOF-1, 27 CuBTC, 28 MgMOF-74, 29 ZnMOF-74, 29 MOF-177, 29 ZIF-8, 30 and BioMOF-11 31 for CO 2 /N 2 separation. Sumer and Keskin 32 computed CO 2 selectivity and permeability of five different MOFs for CO 2 /N 2 : 15/85 mixtures, and Yilmaz and Keskin 33 predicted CO 2 /N 2 separation performances of 15 different MOFs using molecular simulations.…”

Concentration gradient driven molecular dynamics: a new method for simulations of membrane permeation and separation

“…This is because the concentration of the less diffusive species will increase on the feed side as the mixture is pushed towards the membrane by the impermeable wall. In order to address the feed depletion problem in an NEMD membrane simulation which uses impermeable walls, Cabrales-Navarro et al 22 considered deleting a certain number of molecules from the permeate side and adding them to the feed side at regular intervals (every 50 ps in their work). While this approach addressed the feed depletion issue, the transfer of molecules from one side to another side essentially precludes the possibility of running a steady state simulation.…”

Molecular simulation study of penetrant gas transport properties into the pure and nanosized silica particles filled polysulfone membranes

“…However, their application is limited by two essential parameters, gas selectivity and permeability, which highly affect their performance. In addition, their segmental flexibility, at high temperature limits their ability to discriminate similar-sized penetrants and loss of performance [2,[7][8][9][10][11][12]. Inorganic membranes such as molecular sieve materials, zeolites, single wall carbon nanotubes (SWCNTs) and multiwall carbon nanotube (MWCNTs) were fragile structures, difficult and expensive fabrication stages, which restrict their applications in the industrial scale.…”

“…To capture the advantages of organic and inorganic membranes (for instance, the flexibility and processability of polymers, and the selectivity and thermal stability of the inorganic membranes), the hybrid materials which are known as polymer-inorganic nanocomposite materials are used [1,[7][8][9]12]. Generally, to improve the gas transport properties of glassy or rubbery polymer membranes, the nanoscaled particles such as nonporous silica, molecular sieve, zeolites, nanotube, TiO 2 and ZrO 2 are added [22,23].…”