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Communication Dans Un Congrès Année : 2008

Molecular dynamics studies of interpenetrating polymer networks for actuator devices

Résumé

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.
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Dates et versions

hal-00870422 , version 1 (07-10-2013)

Identifiants

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Daniel Brandell, Heiki Kasemägi, Johann Citérin, Frederic Vidal, Claude Chevrot, et al.. Molecular dynamics studies of interpenetrating polymer networks for actuator devices. Electroactive Polymer Actuators and Devices (EAPAD) 2008, Mar 2008, San Diego, CA, United States. (elec. proc), ⟨10.1117/12.776645⟩. ⟨hal-00870422⟩
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