Molecular dynamics of polarizable point dipole models for molten NaI. Comparison with first principles simulations

Molecular dynamics of polarizable point dipole models for molten NaI. Comparison with first principles simulations

Molecular dynamics simulations of molten NaI at 995 K have been carried out using polarizable ion models based on rigid ion pair potentials to which the anion induced dipole polarization is added. The polarization is added in such a way that point dipoles are induced on the anions by both local elec...

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Main Authors: Trullàs J., Alcaraz O., Bitrián V.
Format: Article
Language:English
Published: EDP Sciences 2011-05-01
Series:EPJ Web of Conferences
Online Access:http://dx.doi.org/10.1051/epjconf/20111502009
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spelling doaj-04b7b4f8137a4cb2b41315f009cf67ab2021-08-02T04:05:57ZengEDP SciencesEPJ Web of Conferences2100-014X2011-05-01150200910.1051/epjconf/20111502009Molecular dynamics of polarizable point dipole models for molten NaI. Comparison with first principles simulationsTrullàs J.Alcaraz O.Bitrián V.Molecular dynamics simulations of molten NaI at 995 K have been carried out using polarizable ion models based on rigid ion pair potentials to which the anion induced dipole polarization is added. The polarization is added in such a way that point dipoles are induced on the anions by both local electric field and deformation short-range damping interactions that oppose the electrically induced dipole moments. The structure and self-diffusion results are compared with those obtained by Galamba and Costa Cabral using first principles Hellmann-Feynman molecular dynamics simulations and using classical molecular dynamics of a shell model which allows only the iodide polarization http://dx.doi.org/10.1051/epjconf/20111502009
collection DOAJ
language English
format Article
sources DOAJ
author Trullàs J.
Alcaraz O.
Bitrián V.
spellingShingle Trullàs J.
Alcaraz O.
Bitrián V.
Molecular dynamics of polarizable point dipole models for molten NaI. Comparison with first principles simulations
EPJ Web of Conferences
author_facet Trullàs J.
Alcaraz O.
Bitrián V.
author_sort Trullàs J.
title Molecular dynamics of polarizable point dipole models for molten NaI. Comparison with first principles simulations
title_short Molecular dynamics of polarizable point dipole models for molten NaI. Comparison with first principles simulations
title_full Molecular dynamics of polarizable point dipole models for molten NaI. Comparison with first principles simulations
title_fullStr Molecular dynamics of polarizable point dipole models for molten NaI. Comparison with first principles simulations
title_full_unstemmed Molecular dynamics of polarizable point dipole models for molten NaI. Comparison with first principles simulations
title_sort molecular dynamics of polarizable point dipole models for molten nai. comparison with first principles simulations
publisher EDP Sciences
series EPJ Web of Conferences
issn 2100-014X
publishDate 2011-05-01
description Molecular dynamics simulations of molten NaI at 995 K have been carried out using polarizable ion models based on rigid ion pair potentials to which the anion induced dipole polarization is added. The polarization is added in such a way that point dipoles are induced on the anions by both local electric field and deformation short-range damping interactions that oppose the electrically induced dipole moments. The structure and self-diffusion results are compared with those obtained by Galamba and Costa Cabral using first principles Hellmann-Feynman molecular dynamics simulations and using classical molecular dynamics of a shell model which allows only the iodide polarization
url http://dx.doi.org/10.1051/epjconf/20111502009
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AT alcarazo moleculardynamicsofpolarizablepointdipolemodelsformoltennaicomparisonwithfirstprinciplessimulations
AT bitrianv moleculardynamicsofpolarizablepointdipolemodelsformoltennaicomparisonwithfirstprinciplessimulations
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