Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5418723 | Journal of Molecular Structure: THEOCHEM | 2007 | 5 Pages |
Abstract
In this work we characterize the thermodynamics of two simple chemical reactions in water. Applying the quasi-gaussian entropy theory to the molecular dynamics calculations, we model the equilibrium constant and its temperature dependence along the typical water isochore. Such a theoretical-computational approach could be useful to predict the optimal condition for chemical reactions in condensed phase at a very low computational cost.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
M. D'Abramo, M. Aschi, F. Marinelli, A. Di Nola, A. Amadei,