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Computational modeling of amorphous silica. 1. Modeling the starting structures. A general conception

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Abstract

This paper presents concepts underlying computational modeling of dispersive silicas. An object for modeling is polyatomic nanometer-sized clusters. A chemical software package adapted for the PC AT 386(486)/387 is utilized. A structure-sensitive method of vibration spectroscopy is suggested to verify the results. Ultradispersive materials are considered to be an adequate object to establish feedback between computational and real experiments. The program is realized on a set of dispersive silicas; an algorithm for construction of large clusters is proposed, which is based on the concept of radical difference of dispersive silicas. From analysis of vibration spectra we suggest that aerosils, silica gels, and aerogels should be regarded as amorphous tecto-, cyclo-, and polysilicas, respectively, in line with Liebau's classification of crystal silicates. The category of silica is determined by its production procedure.

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Authors
  1. V. D. Khavryuchenko
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  2. E. F. Sheka
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Additional information

Institute of Surface Chemistry, Ukrainian Academy of Sciences. Russian University of Peoples' Friendship. Translated fromZhurnal Strukturnoi Khimii, Vol. 35, No. 2, pp. 74–84, March–April, 1994.

Translated by O. Kharlamova

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Khavryuchenko, V.D., Sheka, E.F. Computational modeling of amorphous silica. 1. Modeling the starting structures. A general conception. J Struct Chem 35, 215–223 (1994). https://doi.org/10.1007/BF02578311

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  • DOI: https://doi.org/10.1007/BF02578311

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