Computational analysis of ionic polymer cluster energetics

In recent years there has been considerable study of the potential mechanisms underlying the electromechanical response of ionic-polymer-metal composites. The most recent models have been based on the response of the ion-containing clusters that are formed when the material is synthesized. Most of these efforts have employed assumptions of uniform ion distribution within spherical cluster shapes. This work investigates the impact of dispensing with these assumptions in order to better understand the parameters that impact cluster shape, size, and ion transport potential. A computational micromechanics model has been developed to predict the equilibrium state of a single cluster of an ionomeric polymer with cluster morphology. No assumptions are made regarding the distribution of charge or the shape of the cluster. For a constant solvated state, the model tracks the position of individual ions within a given cluster in response to ion-ion interaction, mechanical stiffness of the pendant chain, cluster surface energy, and external electric-field loading. Expressions are developed to directly account for forces imposed on ions due to ion-cluster surface interaction. Results suggest that ion pairing is rarely complete; this in turn suggests that the classic assumptions will tend to underpredict electromechanical actuation response. (C) 2005 American Institute of Physics.