Computational modeling of structure and OH-anion diffusion in quaternary ammonium polysulfone hydroxide–Polymer electrolyte for application in electrochemical devices
Abstract
Using computational approaches we predict the microstructure of high-performance alkaline polymer, quaternary ammonium polysulfone hydroxide (QAPS-OH) membranes, dry and with ∼14 wt% water uptake. The microstructure can be described as a hydrophobic polymer backbone penetrated by a network of three-dimensional interlinked hydrophilic channels of different diameters. Mobile OH-anions are distributed inside the channels. OH diffusion coefficients and corresponding activation energy were calculated from our molecular dynamics simulations of the QAPS-OH membrane at different temperatures. The predicted values are consistent with available experimental data. Possible mechanisms of the OH-anion diffusion have been discussed.
Additional Information
© 2012 Elsevier B.V. Received 25 May 2012. Received in revised form 3 December 2012. Accepted 7 December 2012. Available online 20 December 2012. This work was supported by SAMSUNG under the Global Research Outreach (GRO) Program. The facilities of the Materials and Process Simulation Center used in this study were established with grants from DURIP-ONR, DURIP-ARO and NSF-CSEM.Attached Files
Supplemental Material - mmc1.pdf
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Additional details
- Eprint ID
- 37532
- DOI
- 10.1016/j.memsci.2012.12.010
- Resolver ID
- CaltechAUTHORS:20130315-112635729
- SAMSUNG/Global Research Outreach (GRO) Program
- Office of Naval Research (ONR)
- Army Research Office (ARO)
- NSF
- Created
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2013-03-18Created from EPrint's datestamp field
- Updated
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2021-11-09Created from EPrint's last_modified field