PMID- 26566227
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20160411
LR  - 20151125
IS  - 1463-9084 (Electronic)
IS  - 1463-9076 (Linking)
VI  - 17
IP  - 47
DP  - 2015 Dec 21
TI  - The tricyanomethanide anion favors low viscosity of the pure ionic liquid and its 
      aqueous mixtures.
PG  - 31839-49
LID - 10.1039/c5cp05666g [doi]
AB  - Ionic liquids (ILs) constitute a broad research interest. One of the serious 
      drawbacks of ILs is their high shear viscosity, which originates from bulky 
      particles and strong cation-anion coordination. A continuous molecular design is 
      being done to develop low-viscosity ILs. Low-viscosity ILs are also expected to 
      exhibit an increased ionic conductivity. We investigate such an IL composed using 
      a new anion (to the IL field) tricyanomethanide [C(CN)3](-) and the cation 
      1-ethyl-3-methylimidazolium [EMIM](+). Having developed the force field for 
      [EMIM][C(CN)3], we simulate molecular dynamics (MD) of the pure IL and its 
      mixtures with water over an entire range of compositions. According to MD 
      simulations, [EMIM][C(CN)3] exhibits unusually low shear viscosity (for the 
      imidazolium family) and high ionic conductivity. This is achieved thanks to weak 
      cation-anion coordination and no hydrogen bonding between them. Furthermore, 
      cation-water and anion-water hydrogen bonds were detected in the 
      [EMIM][C(CN)3]/water mixtures. We correlate the structure and dynamics of 
      [EMIM][C(CN)3] in aqueous mixtures to provide guidelines for future development 
      of low-viscosity and highly conductive ILs.
FAU - Chaban, Vitaly V
AU  - Chaban VV
AD  - Universidade Federal de Sao Paulo, Sao Paulo, Brazil. vvchaban@gmail.com.
LA  - eng
PT  - Journal Article
PT  - Research Support, Non-U.S. Gov't
PL  - England
TA  - Phys Chem Chem Phys
JT  - Physical chemistry chemical physics : PCCP
JID - 100888160
EDAT- 2015/11/14 06:00
MHDA- 2015/11/14 06:01
CRDT- 2015/11/14 06:00
PHST- 2015/11/14 06:00 [entrez]
PHST- 2015/11/14 06:00 [pubmed]
PHST- 2015/11/14 06:01 [medline]
AID - 10.1039/c5cp05666g [doi]
PST - ppublish
SO  - Phys Chem Chem Phys. 2015 Dec 21;17(47):31839-49. doi: 10.1039/c5cp05666g.