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Characterization of hydroxylated amorphous silica: a numerical approach

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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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Acknowledgements

The authors thank Laurent Guy and Marc Airiau for useful discussions. Support from the IT team at Solvay Lyon is greatly appreciated.

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Author notes

  1. Jean-Yves P. Delannoy

    Present address: Complex Assemblies of Soft Matter, CNRS-Solvay-UPenn UMI 3254, Bristol, PA, 19007-3624, USA

Authors and Affiliations

  1. Laboratoire Polymères et Matériaux Avancés, UMR 5268 CNRS/Solvay, Platforme Axel’One Matériaux, 87 Avenue des Frères Perret, BP62, 69192, Saint Fons Cedex, France

    Nicholas W. Suek & Jean-Yves P. Delannoy

  2. Architected Materials and Coating lab, R&I Solvay, 310 Rue de Ransbeek, 1120, Brussels, Belgium

    Maxime C. Guillaume

  3. General Chemistry (ALGC), Vrije Universiteit Brussel (Free University Brussels-VUB), Pleinlaan 2, 1050, Brussel, Belgium

    Frederik Tielens

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  1. Nicholas W. Suek
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  2. Maxime C. Guillaume
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Correspondence to Frederik Tielens.

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Suek, N.W., Guillaume, M.C., Delannoy, JY.P. et al. Characterization of hydroxylated amorphous silica: a numerical approach. Adsorption 24, 267–278 (2018). https://doi.org/10.1007/s10450-018-9936-3

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