Molecular dynamics studies of interpenetrating polymer networks for actuator devices

Daniel Brandell; Heiki Kasemägi; Johann Citérin; Frédéric Vidal; Claude Chevrot; Alvo Aabloo

doi:10.1117/12.776645

10 April 2008 Molecular dynamics studies of interpenetrating polymer networks for actuator devices

Daniel Brandell, Heiki Kasemägi, Johann Citérin, Frédéric Vidal, Claude Chevrot, Alvo Aabloo

Proceedings Volume 6927, Electroactive Polymer Actuators and Devices (EAPAD) 2008; 692727 (2008) https://doi.org/10.1117/12.776645
Event: SPIE Smart Structures and Materials + Nondestructive Evaluation and Health Monitoring, 2008, San Diego, California, United States

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.

Citation Download Citation

Daniel Brandell, Heiki Kasemägi, Johann Citérin, Frédéric Vidal, Claude Chevrot, and Alvo Aabloo "Molecular dynamics studies of interpenetrating polymer networks for actuator devices", Proc. SPIE 6927, Electroactive Polymer Actuators and Devices (EAPAD) 2008, 692727 (10 April 2008); https://doi.org/10.1117/12.776645

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KEYWORDS

Ions

Polymers

Molecules

Actuators

Monte Carlo methods

Polymeric actuators

Systems modeling

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