A mean field approach for molecular simulations of fluid systems.
In this paper we introduce a mean field method for simulating complex molecular systems like liquids and solutions. Using well-established theoretical principles and models, we obtained a relatively simple approach which seems to provide a reliable description of the bulk molecular behavior of liquid water. Moreover, we have applied this approach to study simple solutes in solution, like sodium and chloride ions and acetone. Comparison with standard simulations, performed with periodic boundary conditions, shows that such a mean field method can reproduce the same structural and thermodynamical properties at low computational costs and represents a valid alternative for simulating solute-solvent systems, like solutions of large biomolecules.
Brancato
Giuseppe
G
Dipartimento di Chimica, Universitá Federico II, Complesso Monte S. Angelo, Via Cintia, I-80126 Napoli, Italy. brancato@caspur.it
Di Nola
Alfredo
A
Barone
Vincenzo
V
Amadei
Andrea
A