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Ionic polymer cluster energetics: Computational analysis of pendant chain stiffness and charge imbalance
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10.1063/1.1937475
/content/aip/journal/jap/97/12/10.1063/1.1937475
http://aip.metastore.ingenta.com/content/aip/journal/jap/97/12/10.1063/1.1937475

Figures

Image of FIG. 1.
FIG. 1.

Identification of the region of study (a single cluster) as it relates to an IPMC.

Image of FIG. 2.
FIG. 2.

(a) An ion pair, with an outer cation. (b) An unpaired anion and cation, with an outer cation. (c) An unpaired anion and cation. (d) An ion pair.

Image of FIG. 3.
FIG. 3.

Variation of pendant chain stiffness. (a) The predicted number of ion pairs and outer cations . (b) The predicted average cluster radius.

Image of FIG. 4.
FIG. 4.

Sample prediction of ions at the outer positions for parameters and . (a) Initialized state with two outer cations shown. (b) Predicted equilibrium state showing appearance of additional outer cations and the formation of an “ion chain.”

Image of FIG. 5.
FIG. 5.

Introduction of barrier energy. (a) The predicted number of ion pairs and outer cations . (b) The predicted average cluster radius.

Image of FIG. 6.
FIG. 6.

Introduction of charge imbalance. (a) The predicted number of ion pairs and outer cations . (b) The predicted average cluster radius.

Image of FIG. 7.
FIG. 7.

(a) Variation in predicted charge density with charge imbalance for cluster surface case; line provided to guide the eye. (b) Variation of predicted spherical volume-based and , where is used in the calculation of charge density and is the ion with greatest radial magnitude.

Image of FIG. 8.
FIG. 8.

(a) Variation in predicted charge density with charge imbalance for cluster surface case; line provided to guide the eye. (b) Variation of predicted spherical volume-based and , where is used in the calculation of charge density and is the ion with greatest radial magnitude.

Image of FIG. 9.
FIG. 9.

Sample prediction of variation in cluster size based on anion positions for parameters and one internal cation. (a) Initialized state. (b) Predicted equilibrium state showing anion position relative to initialized position (represented by sphere).

Tables

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Table I.

Input parameters, symbols, and values.

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/content/aip/journal/jap/97/12/10.1063/1.1937475
2005-06-23
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Ionic polymer cluster energetics: Computational analysis of pendant chain stiffness and charge imbalance
http://aip.metastore.ingenta.com/content/aip/journal/jap/97/12/10.1063/1.1937475
10.1063/1.1937475
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