Hierarchical approach for simulation of binary adsorption in silicalite

Molecular Simulation of Loading Dependent Slow Diffusion in Confined Systems

“…Conventional methods use a hierarchical approach to compute elementary hopping rates for use in a subsequent KMC scheme to obtain self-diffusion and collective diffusion coefficients [2,3,13,14,18]. Let us consider the class of cage/window-type systems (e.g., methane in LTA) where the barriers are entropical in nature.…”

Inhibiting crystal swelling in MFI zeolite membranes

“…The MFI pore size is large enough to readily adsorb SF 6 and benzene (0.585 nm). Adsorption measurements showed that the saturation loading of SF 6 in MFI zeolite is 12 molecules per unit cell [17], and the heat of adsorption of SF 6 in silicalite-1 is 34.4 kJ/mol [30,18]. Thus, the MFI pore size is estimated to be approximately 0.6 nm.…”

Spatial Coarse-Graining of Methane Adsorption in Graphene Materials

“…In this line of work we think of such CG description in terms of occupancy-based models of adsorption, where an effective interaction field is defined over the local occupancy (that is the number of guest molecules' centers) in the nearness of discrete locations inside the adsorbent rather than on fine-grained atomistic configurations. [2][3][4][5][6][7][8][9] Thus, the coarse-graining approach we follow is of a spatial rather than topological kind; that is, instead of building CG units out of groups of atoms through mapping operators (which is, in a very few words, the spirit of topological coarse-graining [10][11][12][13][14][15] ), we turn our attention to the partitioning of the system domain in non-overlapping subvolumes and the association of proper CG state variables to each of them. 3,[16][17][18][19][20][21][22][23][24] In general, the idea of representing adsorption phenomena through a real-space lattice model is at least one centuryold, 25 but methods are still under continuous development, due to the lack of a sufficiently general and accurate protocol.…”