fig_4.pdf - Molecular Simulation

fig_4.pdf

This file is part of "Supplementary material for 'PoreMS: A software tool for generating silica pore models with user-defined surface functionalisation and pore dimensions'".

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Kraus, Hamzeh, 2021, "fig_4.pdf", Supplementary material for 'PoreMS: A software tool for generating silica pore models with user-defined surface functionalisation and pore dimensions', https://doi.org/10.18419/darus-1170/8, DaRUS, V1

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Kraus, Hamzeh, 2021, "Supplementary material for 'PoreMS: A software tool for generating silica pore models with user-defined surface functionalisation and pore dimensions'", https://doi.org/10.18419/darus-1170, DaRUS, V1

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File Persistent ID	doi:10.18419/darus-1170/8
Download URL	Use the Download URL in a Wget command or a download manager to avoid interrupted downloads, time outs or other failures. User Guide - Downloading via URL `https://darus.uni-stuttgart.de/api/access/datafile/:persistentId?persistentId=doi:10.18419/darus-1170/8`
MD5	3d112c57076bb317a0d537c3f4b73dc4
Deposit Date	2021-02-09
Metadata Release Date	2021-02-10
Publication Date	2021-02-10
Size	6.6 MB
Type	Adobe PDF
File Path	Figures/
Description	Cylindrical catalytic mesopore model generated with PoreMS. (a) Side view of the simulation box indicating the length of the central silica block and the solvent reservoirs. (b) and (c) Front and side view, respectively, of the pierced silica block containing the 4.8nm pore. The chemistry of the exterior surface is based on the (111) face of beta-cristobalite silica. The exterior planar and interior curved surfaces are covered with randomly distributed TMS and DMDMS groups, respectively. Two organometallic catalyst groups are attached to the interior surface in point symmetry with respect to the pore centre. Colour code: Si atoms, yellow line; O atoms, red line; DMDMS groups, blue; TMS groups, magenta; catalyst, purple; residual surface silanol groups, yellow.

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