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Force field generation and molecular dynamics simulations of Li+-Nafion
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry, Structural Chemistry.
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry, Structural Chemistry.
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2010 (English)In: Electrochimica Acta, ISSN 0013-4686, E-ISSN 1873-3859, Vol. 55, no 8, 2587-2591 p.Article in journal (Refereed) Published
Abstract [en]

A new molecular dynamics force field for Nafion (R) containing Li+ ions has been generated using Density Functional Theory calculations (B3LYP) on a Nafion side-chain, a Li+ ion and a H2O molecule. The depth of the potential energy well between Li+ and the sulphonate group was decreased with similar to 10 kcal/mol and the optimal Li-S distance 0.5 angstrom shorter, as compared to force fields generated without water present. Molecular dynamics simulations based on the new force field result in a self-diffusion coefficient for Li+ of 8.0 x 10(-8) cm(2)/s at 353 K, which is closer to experimental result than previous simulations using force fields based on pure Nation-cation interactions.

Place, publisher, year, edition, pages
2010. Vol. 55, no 8, 2587-2591 p.
Keyword [en]
Nafion, Lithium ion, Force field generation, Molecular dynamics
National Category
Inorganic Chemistry
Research subject
Chemistry with specialization in Inorganic Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-136665DOI: 10.1016/j.electacta.2009.03.039ISI: 000275985700001OAI: oai:DiVA.org:uu-136665DiVA: diva2:377349
Available from: 2010-12-14 Created: 2010-12-14 Last updated: 2017-12-11Bibliographically approved

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Brandell, DanielLiivat, Anti

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