Force field generation and molecular dynamics simulations of Li+-Nafion
2010 (English)In: Electrochimica Acta, ISSN 0013-4686, E-ISSN 0019-4686, Vol. 55, no 8, 2587-2591 p.Article in journal (Refereed) Published
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.
Nafion, Lithium ion, Force field generation, Molecular dynamics
Research subject Chemistry with specialization in Inorganic Chemistry
IdentifiersURN: urn:nbn:se:uu:diva-136665DOI: 10.1016/j.electacta.2009.03.039ISI: 000275985700001OAI: oai:DiVA.org:uu-136665DiVA: diva2:377349