In this paper we use the quasi-Gaussian entropy theory in combination with molecular dynamics simulations to provide a detailed description of the thermodynamic variations due to an external electric field. Results show that water polarization as induced by the external (homogenous) electric field, while essentially providing a simple mean energy shift in pure liquid water, determines a complex response in ionic solutions involving entropic variations as a consequence of the competing ion and external fields.

Theoretical and Computational Characterization of the Thermodynamic Effects of External Electric Fields in Dilute ionic Solutions / Tarquini, A; Marracino, Paolo; Apollonio, Francesca; Liberti, Micaela; D'Inzeo, Guglielmo; Amadei, A; DI NOLA, Alfredo. - In: INTERNATIONAL JOURNAL OF LIQUID STATE SCIENCES. - ISSN 0975-4504. - 2 (2):(2010), pp. 87-97.

Theoretical and Computational Characterization of the Thermodynamic Effects of External Electric Fields in Dilute ionic Solutions

TARQUINI A;MARRACINO, PAOLO;APOLLONIO, Francesca;LIBERTI, Micaela;D'INZEO, Guglielmo;DI NOLA, Alfredo
2010

Abstract

In this paper we use the quasi-Gaussian entropy theory in combination with molecular dynamics simulations to provide a detailed description of the thermodynamic variations due to an external electric field. Results show that water polarization as induced by the external (homogenous) electric field, while essentially providing a simple mean energy shift in pure liquid water, determines a complex response in ionic solutions involving entropic variations as a consequence of the competing ion and external fields.
2010
MD simulations; electric field; ionic solutions; thermodynamics
01 Pubblicazione su rivista::01a Articolo in rivista
Theoretical and Computational Characterization of the Thermodynamic Effects of External Electric Fields in Dilute ionic Solutions / Tarquini, A; Marracino, Paolo; Apollonio, Francesca; Liberti, Micaela; D'Inzeo, Guglielmo; Amadei, A; DI NOLA, Alfredo. - In: INTERNATIONAL JOURNAL OF LIQUID STATE SCIENCES. - ISSN 0975-4504. - 2 (2):(2010), pp. 87-97.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11573/378988
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