Thermodynamic Study of Hydrolysis Reactions in Aqueous Solution from Ab Initio Potential and Molecular Dynamics Simulations
Joint Authors
Hidalgo, A.
Tolosa, S.
Sansón, J. A.
Source
Issue
Vol. 2013, Issue 2013 (31 Dec. 2013), pp.1-8, 8 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2012-09-24
Country of Publication
Egypt
No. of Pages
8
Main Subjects
Abstract EN
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.
American Psychological Association (APA)
Tolosa, S.& Hidalgo, A.& Sansón, J. A.. 2012. Thermodynamic Study of Hydrolysis Reactions in Aqueous Solution from Ab Initio Potential and Molecular Dynamics Simulations. Journal of Chemistry،Vol. 2013, no. 2013, pp.1-8.
https://search.emarefa.net/detail/BIM-458780
Modern Language Association (MLA)
Tolosa, S.…[et al.]. Thermodynamic Study of Hydrolysis Reactions in Aqueous Solution from Ab Initio Potential and Molecular Dynamics Simulations. Journal of Chemistry No. 2013 (2013), pp.1-8.
https://search.emarefa.net/detail/BIM-458780
American Medical Association (AMA)
Tolosa, S.& Hidalgo, A.& Sansón, J. A.. Thermodynamic Study of Hydrolysis Reactions in Aqueous Solution from Ab Initio Potential and Molecular Dynamics Simulations. Journal of Chemistry. 2012. Vol. 2013, no. 2013, pp.1-8.
https://search.emarefa.net/detail/BIM-458780
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-458780
