16 May 2005 Monte Carlo analysis of ionic polymers with cluster morphology
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A computational micromechanics model applying Monte Carlo methodology 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. Assuming 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. The model is applied to study the impact of counterion size. Predictions suggest that smaller counterions lead to a system which better facilitates ion transport than larger counterions. Results further suggest that, regardless of ion size, ion pairing is rarely complete; this in turn suggests that the classic assumptions will tend to under-predict electromechanical actuation response in general.
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Lisa Mauck Weiland, Donald J. Leo, "Monte Carlo analysis of ionic polymers with cluster morphology", Proc. SPIE 5761, Smart Structures and Materials 2005: Active Materials: Behavior and Mechanics, (16 May 2005); doi: 10.1117/12.599909; https://doi.org/10.1117/12.599909

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