The database contains MOFs with a wide spectrum of (a) LCDs, (b) PLDs, and (c) pore morphologies, as defined by the LCD/PLD ratio.

Mar 28, 2020 · Using the Zeo++ software [54,55,56], we calculated two kinds of pore sizes, in particular the pore limiting diameter (PLD) and the largest cavity diameter (LCD). The PLD is defined as the diameter of the largest sphere that can move through the MOF.

Jan 1, 2013 · From the three-dimensional MOF pore characterizations, we subsequently determine molecular accessibility and perform a variety of quantitative calculations. These include pore size distribution, accessible volume, surface area, PLD, and LCD.

Oct 1, 2022 · PLD and LCD are often used to study the adsorption features of MOFs. According to the single feature analysis in Fig. 2, their effects on adsorption capacity are similar. As we know, PLD is the smallest aperture that allows atoms to pass through the cavity, while gas is randomly inserted into the cavity in molecular simulation calculation ...

To view a previous version of MofDB data enter your version here. Versions can be found in the name of bulk download files and in the mofdb_version property of mof json files.

Jan 11, 2021 · We calculate the textural properties of the MOF crystals including PLD, LCD and AGSA using Zeo++ 60 with high-accuracy settings (-ha flag), and a hard sphere with a diameter of 3.31 Å (the ...

Jul 12, 2022 · We focused on two features in each group of the descriptors: LCD and PLD for the pore size, pore volume, and density for the pore geometry, C% and metal% for the atom types, and O-to-M and TDU for the chemical descriptors.

Nov 4, 2019 · We found only 1426 (or 1366) structures (∼16% of 8815 structures) that showed more than a 0.5 Å increase or decrease in LCD (or PLD) value when the bound solvent was removed, with an average increase of ∼1.5 Å for both LCD and PLD for the ∼1400 structures exceeding the 0.5 Å limit.

Sep 10, 2018 · MC sampling is commonly used to calculate the PLD, LCD, PSD, and SA in ZEOMICS, MOFomics, and Poreblazer. The Zeo++ package determines the pore network interconnectivity with a Voronoi tessellation. The channel interconnectivity allows one to distinguish between accessible and nonaccessible SA.

Qiao et al [135] used RF algorithm to assess the permeability and selectivity of MOF membranes for 15 gas mixtures and found that PLD was the most important geometrical descriptor for the gas...