PMID- 26617256
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20160513
LR  - 20151218
IS  - 1463-9084 (Electronic)
IS  - 1463-9076 (Linking)
VI  - 18
IP  - 1
DP  - 2016 Jan 7
TI  - The influence of cations on lithium ion coordination and transport in ionic 
      liquid electrolytes: a MD simulation study.
PG  - 382-92
LID - 10.1039/c5cp05111h [doi]
AB  - The dynamical and structural properties in two ionic liquid electrolytes (ILEs) 
      based on 1-ethyl-3-methylimidazolium bis-(trifluoromethanesulfonyl)-imide 
      ([emim][TFSI]) and N-methyl-N-propylpyrrolidinium 
      bis-(trifluoromethanesulfonyl)imide([pyr13][TFSI]) were compared as a function of 
      lithium bis-(trifluoromethanesulfonyl)-imide (LiTFSI) salt concentrations using 
      atomistic molecular dynamics (MD) simulations. The many-body polarizable APPLE&P 
      force field has been utilized. The influence of anion polarization on the 
      structure of the first coordination shell of Li(+) was examined. In particular, 
      the reduction of the oxygen of the TFSI anion (OTFSI) polarizability from 1.36 
      A(3) to 1.00 A(3) resulted in an increased fraction of the TFSI anion bidentate 
      coordination to the Li(+). While the overall dynamics in [pyr13][TFSI]-based ILEs 
      was slower than in [emim][TFSI]-based ILEs, the exchange of TFSI anions in and 
      out of the first coordination shell of Li(+) was found to be faster in 
      pyr13-based systems. The Li(+) ion transference number is higher for these 
      systems as well. These trends can be related to the difference in interaction of 
      TFSI with the IL cation which is stronger for pyr13 than for emim.
FAU - Lesch, Volker
AU  - Lesch V
AD  - Institut fur Energie- und Klimaforschung, Ionics in Energy Storage, Helmholtz 
      Institut Munster, Forschungszentrum Julich, Corrensstrasse 46, 48149 Muenster, 
      Germany. v.lesch@fz-juelich.de.
FAU - Li, Zhe
AU  - Li Z
FAU - Bedrov, Dmitry
AU  - Bedrov D
FAU - Borodin, Oleg
AU  - Borodin O
FAU - Heuer, Andreas
AU  - Heuer A
LA  - eng
PT  - Journal Article
PT  - Research Support, Non-U.S. Gov't
PT  - Research Support, U.S. Gov't, Non-P.H.S.
DEP - 20151130
PL  - England
TA  - Phys Chem Chem Phys
JT  - Physical chemistry chemical physics : PCCP
JID - 100888160
EDAT- 2015/12/01 06:00
MHDA- 2015/12/01 06:01
CRDT- 2015/12/01 06:00
PHST- 2015/12/01 06:00 [entrez]
PHST- 2015/12/01 06:00 [pubmed]
PHST- 2015/12/01 06:01 [medline]
AID - 10.1039/c5cp05111h [doi]
PST - ppublish
SO  - Phys Chem Chem Phys. 2016 Jan 7;18(1):382-92. doi: 10.1039/c5cp05111h. Epub 2015 
      Nov 30.