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Molecular dynamics studies of interpenetrating polymer networks for actuator devices
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Paper Abstract

Molecular Dynamics (MD) techniques have been used to study the structure and dynamics of a model system of an interpenetrating polymer (IPN) network for actuator devices. The systems simulated were generated using a Monte Carlo-approach, and consisted of poly(ethylene oxide) (PEO) and poly(butadiene) (PB) in a 80-20 percent weight ratio immersed into propylene carbonate (PC) solutions of LiClO4. The total polymer content was 32%, in order to model experimental conditions. The dependence of LiClO4 concentration in PC has been studied by studying five different concentrations: 0.25, 0.5, 0.75, 1.0 and 1.25 M. After equilibration, local structural properties and dynamical features such as phase separation, coordination, cluster stability and ion conductivity were studied. In an effort to study the conduction processes more carefully, external electric fields of 1×106 V/m and 5×106 V/m has been applied to the simulation boxes. A clear relationship between the degree of local phase separation and ion mobility is established. It is also shown that although the ion pairing increases with concentration, there are still significantly more potential charge carriers in the higher concentrated systems, while concentrations around 0.5-0.75 M of LiClO4 in PC seem to be favorable in terms of ion mobility. Furthermore, the anions exhibit higher conductivity than the cations, and there are tendencies to solvent drag from the PC molecules.

Paper Details

Date Published: 10 April 2008
PDF: 11 pages
Proc. SPIE 6927, Electroactive Polymer Actuators and Devices (EAPAD) 2008, 692727 (10 April 2008); doi: 10.1117/12.776645
Show Author Affiliations
Daniel Brandell, Virginia Polytechnic Institute and State Univ. (United States)
Heiki Kasemägi, Tartu Univ. (Estonia)
Johann Citérin, Lab. Systèmes Complexes, Univ. d'Evry (France)
Frédéric Vidal, Lab. de Physico-chimie des Polymères et des Interfaces, Univ. Cergy-Pontoise (France)
Claude Chevrot, Lab. de Physico-chimie des Polymères et des Interfaces, Univ. Cergy-Pontoise (France)
Alvo Aabloo, Tartu Univ. (Estonia)

Published in SPIE Proceedings Vol. 6927:
Electroactive Polymer Actuators and Devices (EAPAD) 2008
Yoseph Bar-Cohen, Editor(s)

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