Supporting Information for Molecular dynamics simulation and pulsed ...
Supporting Information for Molecular dynamics simulation and pulsed-field gradient NMR studies of bis(fluorosulfonyl)imide and bis(trifluoromethanesulfonyl)imide-based ionic liquids Oleg Borodin*, W. Gorecki, Grant D. Smith, Michel Armand
Figure S1. Mean-square displacement (MSD) for cation and anion for [emim][FSI] and [pyr13][FSI] (100 ion pair small box size). A line ~t (time) in the linear MSD(t) vs t plot indicate where the diffusive regimen has been reached.
Figure S2. The exponent β of a+b*tβ local fits to the ion center of mass MSD(t) for [emim][FSI] and [pyr13][FSI] IL (with Lp, 216 ion pairs in the simulation box)
Figure S3. The apparent degree of ion uncorrelated motion αd(t) for [emim][FSI].
References 1. Krummen, M.; Wasserscheid, P.; Gmehling, J. Journal of Chemical and Engineering Data 2002, 47, 1411-1417. 2. Fredlake, C. P.; Crosthwaite, J. M.; Hert, D. G.; Aki, S. N. V. K.; Brennecke, J. F. Journal of Chemical and Engineering Data 2004, 49, 954-964. 3. Nicotera, I.; Oliviero, C.; Henderson, W. A.; Appetecchi, G. B.; Passerini, S. J Phys Chem B 2005, 109, 22814-22819.
Figure S1. Mean-square displacement (MSD) for cation and anion for [emim][FSI] and [pyr13][FSI] (100 ion pair small box size). A line ~t (time) in the linear MSD(t) vs t plot indicate where the diffusive regimen has been reached.
Figure S2. The exponent β of a+b*tβ local fits to the ion center of mass MSD(t) for [emim][FSI] and [pyr13][FSI] IL (with Lp, 216 ion pairs in the simulation box)
Figure S3. The apparent degree of ion uncorrelated motion αd(t) for [emim][FSI].
References 1. Krummen, M.; Wasserscheid, P.; Gmehling, J. Journal of Chemical and Engineering Data 2002, 47, 1411-1417. 2. Fredlake, C. P.; Crosthwaite, J. M.; Hert, D. G.; Aki, S. N. V. K.; Brennecke, J. F. Journal of Chemical and Engineering Data 2004, 49, 954-964. 3. Nicotera, I.; Oliviero, C.; Henderson, W. A.; Appetecchi, G. B.; Passerini, S. J Phys Chem B 2005, 109, 22814-22819.
