Journal
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 119, Issue 7, Pages 3085-3096Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp510644k
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- U.S. Department of Energy [DE-AC02-05CH11231 on PO No. 6838611]
- Army Research Laboratory [W911NF-12-2-0023]
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Molecular dynamics simulations of N-methyl-N-propylpyrrolidinium (pyr(13)) bis(trifluoromethanesulfonyl)imide (Ntf(2)) ionic liquid [pyr(13)][Ntf(2)] doped with [Li][Ntf(2)] salt and mixed with acetonitrile (AN) and ethylene carbonate (EC) organic solvents were conducted using polarizable force field. Structural and transport properties of ionic liquid electrolytes (ILEs) with 20 and 40 mol % of organic solvents have been investigated and compared to properties of neat ILEs. Addition of AN and EC solvents to ILEs resulted in the partial displacement of the Ntf2 anions from the Li+ first coordination shell by EC and AN and shifting the LiNtf(2) coordination from bidentate to monodentate. The presence of organic solvents in ILE has increased the ion mobility, with the largest effect observed for the Li+ cation. The Li+ conductivity has doubled with addition of 40 mol % of AN. The Li(+)NNtf(2) residence times were dramatically reduced with addition of solvents, indicating an increasing contribution from structural diffusion of the Li+ cations.
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