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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
