Ionic polymer cluster energetics: Computational analysis of pendant chain stiffness and charge imbalance

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dc.contributorVirginia Tech. Center for Intelligent Material Systems and Structuresen
dc.contributor.authorWeiland, Lisa M.en
dc.contributor.authorLeo, Donald J.en
dc.contributor.departmentCenter for Intelligent Material Systems and Structures (CIMSS)en
dc.date.accessed2015-04-24en
dc.date.accessioned2015-05-05T16:31:35Zen
dc.date.available2015-05-05T16:31:35Zen
dc.date.issued2005-06-15en
dc.description.abstractIn 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 applying Monte Carlo methodology is employed to predict the equilibrium state of a single cluster of a solvated ionomeric polymer. 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. Results suggest that cluster surface effects play a significant role in the equilibrium cluster state, including ion distribution; pendant chain stiffness also plays a role in ion distribution but to a lesser extent. Moreover, ion pairing is rarely complete even in cation-rich clusters; this in turn supports the supposition of the formation of anode and cathode boundary layers. (c) 2005 American Institute of Physics.en
dc.description.sponsorshipNational Science Foundation (U.S.) - Grant No. CMS-0093889en
dc.format.extent11 pagesen
dc.format.mimetypeapplication/pdfen
dc.identifier.citationWeiland, L. M., Leo, D. J. (2005). Ionic polymer cluster energetics: Computational analysis of pendant chain stiffness and charge imbalance. Journal of Applied Physics, 97(12). doi: 10.1063/1.1937475en
dc.identifier.doihttps://doi.org/10.1063/1.1937475en
dc.identifier.issn0021-8979en
dc.identifier.urihttp://hdl.handle.net/10919/52006en
dc.identifier.urlhttp://scitation.aip.org/content/aip/journal/jap/97/12/10.1063/1.1937475en
dc.language.isoen_USen
dc.publisherAmerican Institute of Physicsen
dc.rightsIn Copyrighten
dc.rights.urihttp://rightsstatements.org/vocab/InC/1.0/en
dc.subjectCharged clustersen
dc.subjectElectric fieldsen
dc.subjectElectrostaticsen
dc.subjectPolymersen
dc.subjectSurface tensionen
dc.titleIonic polymer cluster energetics: Computational analysis of pendant chain stiffness and charge imbalanceen
dc.title.serialJournal of Applied Physicsen
dc.typeArticle - Refereeden
dc.type.dcmitypeTexten

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