Characterization of hydroxylated amorphous silica: a numerical approach
- 22 Downloads
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.
KeywordsSilica 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.
- Adamson, A., Gast, A.: Physical Chemistry of Surfaces, vol. 4. Wiley, New York (1997)Google Scholar
- Cornell, W.D., Cieplak, P., Bayly, C.I., Gould, I.R., Merz, K.M., Ferguson, D.M., Spellmeyer, D.C., Fox, T., Caldwell, J.W., Kollman, P.A.: A second generation force field for the simulation of proteins, nucleic acids, and organic molecules. J. Am. Chem. Soc. 117(19), 5179 (1995)CrossRefGoogle Scholar
- Houndonougbo, Y., Signer, C., He, N., Morris, W., Furukawa, H., Ray, K.G., Olmsted, D.L., Asta, M., Laird, B.B., Yaghi, O.M.: A combined experimental computational investigation of methane adsorption and selectivity in a series of isoreticular zeolitic imidazolate frameworks. J. Phys. Chem. C 117, 10326 (2013)CrossRefGoogle Scholar
- Norman, G., Filinov, V.: Investigations of phase transitions by a Monte-Carlo method. High Temp. 7(2), 216 (1969)Google Scholar
- Tielens, F., Folliet, N., Bondaz, L., Etemovic, S., Babonneau, F., Gervais, C., Azais, T.: A molecular picture of the adsorption of ibuprofen and benzoic acid on hydrated amorphous silica through DFT-D calculations combined with solid state NMR experiments. J. Phys. Chem. C 121, 17339–17347 (2017)CrossRefGoogle Scholar
- TURBOMOLE V6.4 2012, a development of University of Karlsruhe and Forschungszentrum Karlsruhe GmbH, 1989-2007, TURBOMOLE GmbH, since 2007; available from http://www.turbomole.com