On the use of the quasi-Gaussian entropy theory in the study of simulated dilute solutions

M. D'Abramo and M. D'Alessandro

Dipartimento di Chimica, Universita` di Roma "La Sapienza," P.le Aldo Moro 5, 00185 Roma, ItalyDipartimento di Scienze e Tecnologie Chimiche Universita` di Roma "Tor Vergata" via della Ricerca Scientifica 1, 00133 Roma, Italy

Andrea Amadeia)

Dipartimento di Scienze e Tecnologie Chimiche Universita` di Roma "Tor Vergata" via della Ricerca Scientifica 1, 00133 Roma, Italy

FULL TEXT

Abstract

In a recent paper [M. D'Alessandro, M. D'Abramo, G. Brancato, A. Di Nola, and A. Amadei, J. Phys. Chem. B 106, 11843 (2002)] we showed how to combine molecular dynamics simulations with the quasi-Gaussian entropy theory, in order to model the statistical mechanics and thermodynamics of ionic (water) solutions. In this paper we extend the method to treat nonspherical solutes, describe more thoroughly its theoretical basis and apply it to a set of more complex solute molecules in water (i.e., water, methane, ethane, methanol, and ethanol). Results show that this approach can really provide an excellent theoretical description of solute-solvent systems over a wide range of temperatures.

Author Keywords: solutions, qge, molecular dynamics, statistical mechanics