Atomistic modeling of silica based sol-gel processes
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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.
KeywordsMolecular Dynamics Density Functional Theory sol-gel solutions silica clusters
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- 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.W.J. Hehre, L. Radom, P. Schleyer, and J.A. Pople,Ab Initio Molecular Orbital Theory (John Wiley & Sons, 1986).Google Scholar
- 3.R.G. Parr and W. Yang,Density-Functional Theory of Atoms and Molecules (Oxford University Press, 1989).Google Scholar
- 4.M.P. Allen and D.J. Tildesley,Computer Simulation of Liquids (Oxford Science Publications, 1992).Google Scholar
- 7.W.L. Jorgensen, J. Chem. Phys.103, 341 (1981).Google Scholar
- 8.W.L. Jorgensen, J. Chem. Phys.103, 345 (1981).Google Scholar
- 10.International Critical Tables, III and V (1st Edition, 1928).Google Scholar
- 11.CRC Handbook of Chemistry and Physics (CRC Press, London, 1994).Google Scholar