Assessing Electrolyte Transport Properties with Molecular Dynamics. Issue 6 (15th April 2017)

• Record Type: Journal Article
• Authors: Jones, R. E.; Ward, D. K.; Gittleson, F. S.; Foster, M. E.
• Is Part Of: Journal of the Electrochemical Society. Volume 164:Issue 6(2017)
• Page Start: A1258
• Page End: A1267
• Publication Date: 2017-04-15
• Subjects: Diffusion -- Electrolyte -- Mobility -- Molecular transport -- Solvation; Electrochemistry -- Periodicals; 541.3705
• DOI: 10.1149/2.1171706jes
• Languages: English
• ISSNs: 0013-4651

Abstract

Abstract : In this work we use estimates of ionic transport properties obtained from molecular dynamics to rank lithium electrolytes of different compositions. We develop linear response methods to obtain the Onsager diffusivity matrix for all chemical species, its Fickian counterpart, and the mobilities of the ionic species. We apply these methods to the well-studied propylene carbonate/ethylene carbonate solvent with dissolved LiBF4 and O2 . The results show that, over a range of lithium concentrations and carbonate mixtures, trends in the transport coefficients can be identified and optimal electrolytes can be selected for experimental focus; however, refinement of these estimation techniques is necessary for a reliable ranking of a large set of electrolytes.