fig_2.pdf - Molecular Simulation

fig_2.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_2.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-1170/5, 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-1170/5
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-1170/5`
MD5	890845cf1575b43ebe24493871f14f29
Deposit Date	2021-02-09
Metadata Release Date	2021-02-10
Publication Date	2021-02-10
Size	5.6 MB
Type	Adobe PDF
File Path	Figures/
Description	Cylindrical RPLC 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 9nm diameter pore. The chemistry of the exterior surface is based on the (111) face of beta-cristobalite silica. Exterior planar and interior curved surface are covered with the bonded phase consisting of C18 chains as the main ligand and TMS groups for endcapping. Bonded-phase groups are randomly distributed on the silica surface. Ligand and endcapping densities, residual surface hydroxylation. Colour code: Si, yellow lines; O, red lines; C18 chains, blue; TMS groups, magenta; residual surface silanol groups, yellow.

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