A mean field approach for molecular simulations of fluid systems

Giuseppe Brancato*
Dipartimento di Chimica, Universitá Federico II, Complesso Monte S. Angelo, Via Cintia, I-80126 Napoli, Italy
Alfredo Di Nola
Dipartimento di Chimica, Universitá di Roma "La Sapienza," Piazzale Aldo Moro 5, I-00185 Roma, Italy
Vincenzo Barone
Dipartimento di Chimica, Universitá Federico II, Complesso Monte Sant'Angelo, Via Cintia, I-80126 Napoli, Italy
Andrea Amadei
Dipartimento di Scienze e Tecnologie Chimiche, Universitá di Roma "Tor Vergata," Via della Ricerca Scientifica 1, I-00133 Roma, Italy

(Received: 15 December 2004; accepted: 28 January 2005; published online: 20 April 2005)

FULL TEXT

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. ©2005 American Institute of Physics