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Updated: Aug 10, 2026

Solid-state Graft Copolymer Electrolytes for Lithium Battery Applications
Published on: August 12, 2013
Water exchange dynamics of lithium(I) ion in aqueous solution
Hannes H Loeffler1, Yasuhiro Inada, Shigenobu Funahashi
1Laboratory of Analytical Chemistry, Graduate School of Science, Nagoya University, Nagoya 464-8602, Japan. hal@iam.u-tokyo.ac.jp
Abstract:
The water exchange dynamics of the fourfold coordinated first hydration shell of the lithium(I) ion was studied by both direct and umbrella sampling QM/MM-MD and classical MD simulations. The structural changes and energetics accompanying the activation process are discussed. The overall exchange rate constant was found to be k(ex) = 5.8 x 10(9) s(-1) from classical MD simulations. QM/MM-MD umbrella sampling simulations predict an exchange rate constant of k(TST) = 1.01 x 10(10) s(-1) as obtained from classical transition-state theory. First-shell ligands exchange preferably via an associatively activated mode.
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