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Molecular Dynamics Simulations of Ionic Liquids: Influence of Polarization on IL Structure and Ion Transport

Published online by Cambridge University Press:  01 February 2011

Oleg Borodin
Oleg Borodin*
Affiliation:
[email protected], Wasatch Molecular Inc. & University of Utah, Materials Science & Eng, MATERIALS SCIENCES & ENGINEERING DEPT., 122 S CENTRAL CAMPUS DR RM 304, SALT LAKE CITY,, UT, 84112-0560, United States
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Abstract

Many-body polarizable force field has been developed and validated for a wide class of ionic liquids. Classical molecular dynamics (MD) simulations have been performed on 29 ionic liquids. This presentation will focus on ability of developed force fields to predict condensed phase properties and on understanding the influence of many-body polarizable interactions on the ionic liquid structure and transport.

Keywords

simulationenergetic materialliquid
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1082: Symposium Q – Ionic Liquids in Materials Synthesis and Application , 2008 , 1082-Q06-04
Copyright
Copyright © Materials Research Society 2008

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