Theoretical prediction of thermodynamic equilibrium
constants of chemical reactions in water
M. D'Abramoa,
M. Aschib,
,
,
F. Marinellic,
A. Di Nola
a
and A. Amadeid,
,
aDipartimento di Chimica, Universita' di Roma
'La Sapienza' P.le Aldo Moro 5, 00185 Roma, Italy
bDipartimento
di Chimica, Ingegneria Chimica e Materiali, Università di
l'Aquila, via Vetoio (Coppito 2), 67010 l'Aquila, Italy
cStatistical
and Biological Physics Sector, SISSA, via Beirut 4, 34014 Trieste,
Italy
dDipartimento di Scienze e Tecnologie Chimiche,
Università di Roma 'Tor Vergata', via della Ricerca
Scientifica 1, I-00133 Roma, Italy
Received 4 December 2006;
accepted 18 January 2007. Available online 1 February 2007.
FULL
TEXT
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.
Keywords: Thermodynamics; Water; Chemical
reaction; Free energy; Equilibrium constant