PMID- 25592777
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20150806
LR  - 20150220
IS  - 1520-5207 (Electronic)
IS  - 1520-5207 (Linking)
VI  - 119
IP  - 7
DP  - 2015 Feb 19
TI  - Effect of organic solvents on Li+ ion solvation and transport in ionic liquid 
      electrolytes: a molecular dynamics simulation study.
PG  - 3085-96
LID - 10.1021/jp510644k [doi]
AB  - Molecular dynamics simulations of N-methyl-N-propylpyrrolidinium (pyr13) 
      bis(trifluoromethanesulfonyl)imide (Ntf2) ionic liquid [pyr13][Ntf2] doped with 
      [Li][Ntf2] 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 Li-Ntf2 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(+)-N(Ntf2) residence times were dramatically reduced with 
      addition of solvents, indicating an increasing contribution from structural 
      diffusion of the Li(+) cations.
FAU - Li, Zhe
AU  - Li Z
AD  - Department of Materials Science & Engineering, University of Utah , 122 South 
      Central Campus Drive, Room 304, Salt Lake City, Utah 84112, United States.
FAU - Borodin, Oleg
AU  - Borodin O
FAU - Smith, Grant D
AU  - Smith GD
FAU - Bedrov, Dmitry
AU  - Bedrov D
LA  - eng
PT  - Journal Article
DEP - 20150203
PL  - United States
TA  - J Phys Chem B
JT  - The journal of physical chemistry. B
JID - 101157530
EDAT- 2015/01/17 06:00
MHDA- 2015/01/17 06:01
CRDT- 2015/01/17 06:00
PHST- 2015/01/17 06:00 [entrez]
PHST- 2015/01/17 06:00 [pubmed]
PHST- 2015/01/17 06:01 [medline]
AID - 10.1021/jp510644k [doi]
PST - ppublish
SO  - J Phys Chem B. 2015 Feb 19;119(7):3085-96. doi: 10.1021/jp510644k. Epub 2015 Feb 
      3.