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Their calculation involves the Voronoi decomposition as a technique to map and characterize accessible void space inside porous materials.
Special attention is paid to the effect, on the same process, of various morphological parameters such as accessible void area fraction, accessible void volume fraction, accessible intermaterial area density and the effective diffusivity factor.
Walls separating open channels were found to possess void fractions as high as 89%, with accessible void fractions as high as 90% through connections 220 μm or larger.
Furthermore, solvent accessible void electron density was not treated in 1b2 or 1c2 using PLATON/SQUEEZE or the Olex2 solvent mask.
The interconnectivity was quantified as the accessible void fraction over a range of minimum connection sizes using an analysis software tool (CT Analyzer, v1.5.1.5, SkyScan).
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It has been found that while coking following use of different types of hydrogen donor leads to similar primary patterns of evolution in the pore-scale descriptors of the remaining accessible void-space, differences do arise in the overall accessible volume.
In case of weaker interactions, gas accessible voids would be formed at the interface of PDA-TiNT and PPO, which in turn would result in a major boost of gas permeability, whereas selectivity would remain the same or would be close to the one of neat polymer [8, 51, 52].
While the use of programs such as PLATON/SQUEEZE to treat residual density in solvent accessible voids affords lower refinement statistics in these systems, the analogous statistics without treating the residual density pass validation tests (no level A/B checkCIF alerts were afforded in this regard).
So the most efficient positron traps in a covalent-bonded network of g-As2Se3 represent geometrical free-volume spaces within corresponding cycle-type formations of interlinked AsSe3/2 pyramids (atomic-accessible void core) surrounded by low-electron density spaces originated from atomic environment due to strict directionality of covalent chemical bonds (atomic-inaccessible void shell).
Overall, if remedying solvent-accessible void electron density is desired, then it is recommended to fix the free-refined occupancy immediately before removing the electron density.
We were initially interested in performing solvent-accessible void electron counting as done by Buchwald and co-workers for their crystal sponge system (Vinogradova et al., 2014 ▶) using the PLATON/SQUEEZE program (Spek, 2009 ▶).
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