A molecular dynamics study of solvated orthosilicic acid and orthosilicate anion using parameterized potentials

Details A molecular dynamics study of solvated orthosilicic acid and orthosilicate anion using parameterized potentials A molecular dynamics study of solvated orthosilicic acid and orthosilicate anion using parameterized potentials

Apr 1995

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=1995gecoa..59.1251r&link_type=abstract

Geochimica et Cosmochimica Acta, vol. 59, Issue 7, pp.1251-1257

Computer Science

6

Scientific paper

Ab initio calculations have been used extensively in the last decade to model silicate mineral surfaces. A major problem with both the use and validation of ab initio calculations is that including more than a few solvent molecules requires enormous amounts of computer time. In this work, we propose a means of alleviating this problem by introducing a parameterized force field for Si---O---H systems. The parameterized model is constructed by appending an Si---O interaction to a previously published molecular dynamics model for water. By fitting the parameters of the Si---O interaction to the structure and vibrational spectrum of H 4 Si0 4 , and retaining the O---H interactions in the water model, we obtain a representation of the H 4 SiO 4 which quite accurately reproduces the gas-phase deprotonation energy of H 4 SiO 4 computed from quantum mechanical calculations. Molecular dynamics calculations are then used to model the free energy change for the deprotonation of H 4 SiO 4 in aqueous solution. While the predicted value of the free energy change (16 kcal/mol) is 2.5 kcal/mol larger than the accepted experimental value of 13.5 kcal/ mol, the difference between the gas-phase deprotonation energy computed from quantum mechanics and the solution phase deprotonation free energy measured experimentally is predicted to within 1%.

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