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Transferability of polarizable models for ion-water electrostatic interaction

Masia, Marco (2009) Transferability of polarizable models for ion-water electrostatic interaction. Journal of Physics: Conference Series, Vol. 177 (1), 012004. eISSN 1742-6596. Article.

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DOI: 10.1088/1742-6596/177/1/012004

Abstract

Studies of ion-water systems at condensed phase and at interfaces have pointed out that molecular and ionic polarization plays an important role for many phenomena ranging from hydrogen bond dynamics to water interfaces' structure. Classical and ab initio Molecular Dynamics simulations reveal that induced dipole moments at interfaces (e.g. air-water and water-protein) are usually high, hinting that polarizable models to be implemented in classical force fields should be very accurate in reproducing the electrostatic properties of the system. In this paper the electrostatic properties of three classical polarizable models for ion-water interaction are compared with ab initio results both at gas and condensed phase. For Li+-water and Cl--water dimers the reproducibility of total dipole moments obtained with high level quantum chemical calculations is studied; for the same ions in liquid water, Car-Parrinello Molecular Dynamics simulations are used to compute the time evolution of ionic and molecular dipole moments, which are compared with the classical models. The PD2-H2O model developed by the author and coworkers [Masia et al. J. Chem. Phys. 2004, 121, 7362] together with the gaussian intermolecular damping for ion{water interaction [Masia et al. J. Chem. Phys. 2005, 123, 164505] showed to be the fittest in reproducing the ab initio results from gas to condensed phase, allowing for force field transferability.

Item Type:Article
ID Code:6421
Status:Published
Refereed:Yes
Uncontrolled Keywords:Molecular dynamics simulations, polarizable models
Subjects:Area 03 - Scienze chimiche > CHIM/02 Chimica fisica
Divisions:002 Altri enti e centri di ricerca del Nord Sardegna > INSTM-Consorzio Interuniversitario Nazionale per la Scienza e la Tecnologia dei Materiali, Unità di ricerca di Sassari
001 Università di Sassari > 01 Dipartimenti > Chimica
Publisher:IOP Publishing
eISSN:1742-6596
Copyright Holders:© 2009 IOP Publishing
Additional Information:Issue on ESF-Conference: Water interfaces in physics chemistry and biology: a multi-disciplinary approach, December 8-13, 2007, Obergurgl, Austria
Deposited On:29 Aug 2011 18:00

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