Journal of Sol-Gel Science and Technology

, Volume 8, Issue 1–3, pp 55–58 | Cite as

Atomistic modeling of silica based sol-gel processes

  • J. C. G. Pereira
  • C. R. A. Catlow
  • G. D. Price
  • R. M. Almeida


Density Functional Theory is used to study water, methanol, ethanol, TMOS, and TEOS molecules and the most important silica clusters participating in sol-gel processes. Calculated bond lengths, bond angles and electric dipole moments compare well with experimental data. The energy of these molecules is reported and used to discuss the energetics of the hydrolysis and condensation reactions. Molecular Dynamics is employed to simulate liquid water, methanol, ethanol, TMOS, TEOS and experimental sol-gel solutions. Calculated densities and enthalpies of vaporisation compare well with experimental data. Preliminary results are presented for MD simulations of sol-gel solutions.


Molecular Dynamics Density Functional Theory sol-gel solutions silica clusters 


Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.


  1. 1.
    C.J. Brinker and G.W. Scherer,Sol-Gel Science: The Physics and Chemistry of Sol-Gel Processing (Academic Press, San Diego, 1990).Google Scholar
  2. 2.
    W.J. Hehre, L. Radom, P. Schleyer, and J.A. Pople,Ab Initio Molecular Orbital Theory (John Wiley & Sons, 1986).Google Scholar
  3. 3.
    R.G. Parr and W. Yang,Density-Functional Theory of Atoms and Molecules (Oxford University Press, 1989).Google Scholar
  4. 4.
    M.P. Allen and D.J. Tildesley,Computer Simulation of Liquids (Oxford Science Publications, 1992).Google Scholar
  5. 5.
    J. Sauer, Chem. Rev.89, 199 (1989).CrossRefGoogle Scholar
  6. 6.
    W.L. Jorgensen, J. Chandrasekhar, and J.D. Madura, J. Chem. Phys.79(2), 926 (1983).CrossRefGoogle Scholar
  7. 7.
    W.L. Jorgensen, J. Chem. Phys.103, 341 (1981).Google Scholar
  8. 8.
    W.L. Jorgensen, J. Chem. Phys.103, 345 (1981).Google Scholar
  9. 9.
    S.H. Garofalini and G. Martin, J. Phys. Chem.98, 1311 (1994).CrossRefGoogle Scholar
  10. 10.
    International Critical Tables, III and V (1st Edition, 1928).Google Scholar
  11. 11.
    CRC Handbook of Chemistry and Physics (CRC Press, London, 1994).Google Scholar

Copyright information

© Kluwer Academic Publishers 1997

Authors and Affiliations

  • J. C. G. Pereira
    • 1
  • C. R. A. Catlow
    • 1
  • G. D. Price
    • 2
  • R. M. Almeida
    • 3
  1. 1.The Royal Institution of Great BritainLondonUK
  2. 2.Dept. Geol. SciencesUniversity College LondonLondonUK
  3. 3.Dept. Eng. MateriaisInstituto Superior TécnicoLisboaPortugal

Personalised recommendations