Competitive lithium solvation of linear and cyclic carbonates from quantum chemistry
Abstract
The composition of the lithium cation (Li+) solvation shell in mixed linear and cyclic carbonate-based electrolytes has been re-examined using Born–Oppenheimer molecular dynamics and Li+(EC)n(DMC)m cluster calculations.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Jan 01, 2016
- Source ID
- 10.1039/c5cp05121e
Entities
People
- Joshua L. Allen
- Marco Olguin
- Oleg Borodin
- Paul Kent
- Prashant Ganesh
- Wesley A. Henderson
Organizations
- Center for Nanophase Materials Sciences
- Oak Ridge National Laboratory
- Pacific Northwest National Laboratory
- United States Army
- United States Army Research Laboratory
- United States Department of Energy