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Adsorption
Published in: Adsorption 3/2018

12-02-2018

Characterization of hydroxylated amorphous silica: a numerical approach

Authors: Nicholas W. Suek, Maxime C. Guillaume, Jean-Yves P. Delannoy, Frederik Tielens

Published in: Adsorption | Issue 3/2018

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Abstract

Hydroxylated amorphous silica nanoparticles were modeled using a combination of computational techniques at different levels of length scales from Ångström to hundreds of nanometers. Using quantum chemical ab initio methods, force field Monte Carlo methods, reactive force field simulations, and numerical model calculations, including BET theory calculations it was possible to describe and model the physico-chemical properties of hydroxylated amorphous silica. The results are compared with experimental data and found to be in good agreement with the theory, confirming the reliability of the computational method and the silica model structure.
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Metadata
Title
Characterization of hydroxylated amorphous silica: a numerical approach
Authors
Nicholas W. Suek
Maxime C. Guillaume
Jean-Yves P. Delannoy
Frederik Tielens
Publication date
12-02-2018
Publisher
Springer US
Published in
Adsorption / Issue 3/2018
Print ISSN: 0929-5607
Electronic ISSN: 1572-8757
DOI
https://doi.org/10.1007/s10450-018-9936-3

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