In this work we combine molecular dynamics simulations with the quasi-Gaussian entropy (QGE) theory to model the statistical mechanics and thermodynamics of ionic solutions. Results showed that the use of the gamma state model provides an excellent theoretical description of the solution behavior over a wide range of temperature. Such an approach makes possible, at relatively low computational costs, the evaluation of partial molar properties such as free energy and entropy which require a heavy computational effort to be estimated with the usual procedures.

D'Alessandro, M., D'Abramo, M., Brancato, G., Di Nola, A., Amadei, A. (2002). Statistical mechanics and thermodynamics of simulated ionic solutions. JOURNAL OF PHYSICAL CHEMISTRY. B, MATERIALS, SURFACES, INTERFACES, & BIOPHYSICAL, 106(45), 11843-11848 [10.1021/jp021428i].

Statistical mechanics and thermodynamics of simulated ionic solutions

AMADEI, ANDREA
2002-01-01

Abstract

In this work we combine molecular dynamics simulations with the quasi-Gaussian entropy (QGE) theory to model the statistical mechanics and thermodynamics of ionic solutions. Results showed that the use of the gamma state model provides an excellent theoretical description of the solution behavior over a wide range of temperature. Such an approach makes possible, at relatively low computational costs, the evaluation of partial molar properties such as free energy and entropy which require a heavy computational effort to be estimated with the usual procedures.
Pubblicato
Rilevanza internazionale
Articolo
Sì, ma tipo non specificato
Settore CHIM/02 - Chimica Fisica
English
Entropy; Free energy; Laplace transforms; Probability distributions; Statistical mechanics; Thermodynamics; Ionic solutions; Quasi-Gaussian entropy (QGE) theory; Molecular dynamics
D'Alessandro, M., D'Abramo, M., Brancato, G., Di Nola, A., Amadei, A. (2002). Statistical mechanics and thermodynamics of simulated ionic solutions. JOURNAL OF PHYSICAL CHEMISTRY. B, MATERIALS, SURFACES, INTERFACES, & BIOPHYSICAL, 106(45), 11843-11848 [10.1021/jp021428i].
D'Alessandro, M; D'Abramo, M; Brancato, G; Di Nola, A; Amadei, A
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2108/44809
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