TY - JOUR
T1 - Comparing the structure of different ionic liquid series
T2 - Bistriflamide v. hexafluorophosphate; pure v. equimolar mixtures
AU - Shimizu, Karina
AU - Lopes, José Nuno Aguiar Canongia
PY - 2016/6/25
Y1 - 2016/6/25
N2 - The structure at a molecular level of two ionic liquid homologous series -1-alkyl-3-methylimdazolium hexafluorophosphate and 1-alkyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide- are probed using Molecular Dynamics simulations. The studied systems include pure ionic liquids with propyl, hexyl, nonyl and dodecyl side chains and also four selected equimolar binary mixtures within each series. The results show that nano-segregation between the polar network of the ionic liquid and its non-polar domains occurs more effectively for longer alkyl side chains and the hexafluophosphate anion. The non-homogeneous character of the alkyl length found in the mixtures is also detrimental for the formation of well-defined and segregated non-polar domains.
AB - The structure at a molecular level of two ionic liquid homologous series -1-alkyl-3-methylimdazolium hexafluorophosphate and 1-alkyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide- are probed using Molecular Dynamics simulations. The studied systems include pure ionic liquids with propyl, hexyl, nonyl and dodecyl side chains and also four selected equimolar binary mixtures within each series. The results show that nano-segregation between the polar network of the ionic liquid and its non-polar domains occurs more effectively for longer alkyl side chains and the hexafluophosphate anion. The non-homogeneous character of the alkyl length found in the mixtures is also detrimental for the formation of well-defined and segregated non-polar domains.
KW - Ionic liquids
KW - Ionic liquids mixtures
KW - Molecular dynamics
KW - Structural and aggregate analysis
UR - http://www.scopus.com/inward/record.url?scp=84952332241&partnerID=8YFLogxK
U2 - 10.1016/j.fluid.2015.12.028
DO - 10.1016/j.fluid.2015.12.028
M3 - Article
AN - SCOPUS:84952332241
VL - 418
SP - 181
EP - 191
JO - Fluid Phase Equilibria
JF - Fluid Phase Equilibria
SN - 0378-3812
ER -