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Journal of Chemistry
Volume 2013, Article ID 265958, 8 pages
http://dx.doi.org/10.1155/2013/265958
Research Article

Thermodynamic Study of Hydrolysis Reactions in Aqueous Solution from Ab Initio Potential and Molecular Dynamics Simulations

Departamento de Ingeniería Química y Química Física, Universidad de Extremadura, 06071 Badajoz, Spain

Received 28 June 2012; Accepted 1 August 2012

Academic Editor: Jose Corchado

Copyright © 2013 S. Tolosa et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Abstract

A procedure for the theoretical study of chemical reactions in solution by means of molecular dynamics simulations of aqueous solution at infinite dilution is described using ab initio solute-solvent potentials and TIP3P water model to describe the interactions. The procedure is applied to the study of neutral hydrolysis of various molecules (HCONH2, HNCO, HCNHNH2, and HCOOCH3) via concerted and water-assisted mechanisms. We used the solvent as a reaction coordinate and the free energy curves for the calculation of the properties related with the reaction mechanism, namely, reaction and activation energies.