pp 1–12 | Cite as

Characterization of hydroxylated amorphous silica: a numerical approach

  • Nicholas W. Suek
  • Maxime C. Guillaume
  • Jean-Yves P. Delannoy
  • Frederik Tielens


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.


Silica Modeling Adsorption BET TEM 



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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Authors and Affiliations

  1. 1.Laboratoire Polymères et Matériaux Avancés, UMR 5268 CNRS/Solvay, Platforme Axel’One MatériauxSaint Fons CedexFrance
  2. 2.Architected Materials and Coating lab, R&I SolvayBrusselsBelgium
  3. 3.Complex Assemblies of Soft Matter, CNRS-Solvay-UPenn UMI 3254BristolUSA
  4. 4.General Chemistry (ALGC)Vrije Universiteit Brussel (Free University Brussels-VUB)BrusselBelgium

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