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 waler. 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 sirnulating solute-solvent systems, like solutions of large biomolecules. (c) 2005 American Institute of Physics.

Brancato, G., Di Nola, A., Barone, V., Amadei, A. (2005). A mean field approach for molecular simulations of fluid systems. THE JOURNAL OF CHEMICAL PHYSICS, 122(15), 1-9 [10.1063/1.1877172].

A mean field approach for molecular simulations of fluid systems

AMADEI, ANDREA
2005-01-01

Abstract

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 waler. 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 sirnulating solute-solvent systems, like solutions of large biomolecules. (c) 2005 American Institute of Physics.
2005
Pubblicato
Rilevanza internazionale
Articolo
Sì, ma tipo non specificato
Settore CHIM/02 - CHIMICA FISICA
English
Acetone; Boundary conditions; Computer simulation; Ions; Macromolecules; Quantum theory; Sodium; Structure (composition); Thermodynamic properties; Complex molecular systems; Mean field method; Periodic boundary conditions (PBC); Structural properties; Molecular dynamics
Brancato, G., Di Nola, A., Barone, V., Amadei, A. (2005). A mean field approach for molecular simulations of fluid systems. THE JOURNAL OF CHEMICAL PHYSICS, 122(15), 1-9 [10.1063/1.1877172].
Brancato, G; Di Nola, A; Barone, V; Amadei, A
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2108/35252
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