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Title: Electrolyte Solvation and Ionic Association. VI. Acetonitrile-Lithium Salt Mixtures. Highly Associated Salts Revisited

Molecular dynamics (MD) simulations of acetonitrile (AN) mixtures with LiBF 4, LiCF 3SO 3 and LiCF 3CO 2 provide extensive details about the molecular- and mesoscale-level solution interactions and thus explanations as to why these electrolytes have very different thermal phase behavior and electrochemical/physicochemical properties. The simulation results are in full accord with a previous experimental study of these (AN)n-LiX electrolytes. This computational study reveals how the structure of the anions strongly influences the ionic association tendency of the ions, the manner in which the aggregate solvates assemble in solution and the length of time in which the anions remain coordinated to the Li + cations in the solvates which result in dramatic variations in the transport properties of the electrolytes.
 [1] ;  [2] ;  [2] ;  [2] ;  [3] ;  [4]
  1. U.S. Army Research Lab., Adelphi, MD (United States)
  2. North Carolina State Univ., Raleigh, NC (United States)
  3. Gwangju Inst. of Science and Technology (Korea, Republic of)
  4. North Carolina State Univ., Raleigh, NC (United States); Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Publication Date:
OSTI Identifier:
Report Number(s):
Journal ID: ISSN 0013-4651
DOE Contract Number:
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of the Electrochemical Society; Journal Volume: 162; Journal Issue: 4
The Electrochemical Society
Research Org:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Sponsoring Org:
Country of Publication:
United States
74 ATOMIC AND MOLECULAR PHYSICS; 25 ENERGY STORAGE; electrolyte; lithium; battery; solvation; ionic association