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. © 2007 Elsevier B.V. All rights reserved.
Theoretical prediction of thermodynamic equilibrium constants of chemical reactions in water / D'Abramo, Marco; Aschi, Massimiliano; Marinelli, Fabrizio; DI NOLA, Alfredo; Amadei, Andrea. - In: JOURNAL OF MOLECULAR STRUCTURE. THEOCHEM. - ISSN 0166-1280. - STAMPA. - 811:1-3(2007), pp. 197-201. [10.1016/j.theochem.2007.01.025]
Theoretical prediction of thermodynamic equilibrium constants of chemical reactions in water.
D'ABRAMO, Marco;ASCHI, Massimiliano;DI NOLA, Alfredo;AMADEI, andrea
2007
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. © 2007 Elsevier B.V. All rights reserved.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
