TY - JOUR
T1 - Structure and aggregation in the 1,3-dialkyl-imidazolium bis(trifluoromethylsulfonyl)imide ionic liquid family
T2 - 2. from single to double long alkyl side chains
AU - Bernardes, Carlos E S
AU - Shimizu, Karina
AU - Lobo Ferreira, Ana I M C
AU - Santos, Luís M N B F
AU - Canongia Lopes, José N.
N1 - WOS:000337784100055
PY - 2014/6/19
Y1 - 2014/6/19
N2 - A systematic molecular dynamics study using large simulation boxes has been performed in order to extend the analysis of the mesoscopic segregation behavior observed in ionic liquids of the 1,3-dialkyl-imidazolium bis(trifluoromethylsulfonyl)imide homologous series, [CnC mim][Ntf2] (2 ≥ n ≥ 10, 2 ≥ m ≥ n). The analyses include the discussion of the structure factors, S(q), in the low-q range (1.6 ≥ q/nm-1 ≥ 20); the confirmation of the periodicity of the polar network of the ionic liquid and its relation to the so-called intermediate peaks; and the characterization of the polar network and the nonpolar regions that are formed along the series using aggregate analyses by means of five different statistical tools. The analyses confirmed that the percolation of the nonpolar regions into a continuous domain occurs when the total number of carbon atoms in the alkyl chains exceeds six but that this is not a sufficient condition for the emergence of a distinct and intense prepeak. The existence of such a peak also requires that the longer alkyl chain contains more than a critical alkyl length (CAL) of five carbon atoms.
AB - A systematic molecular dynamics study using large simulation boxes has been performed in order to extend the analysis of the mesoscopic segregation behavior observed in ionic liquids of the 1,3-dialkyl-imidazolium bis(trifluoromethylsulfonyl)imide homologous series, [CnC mim][Ntf2] (2 ≥ n ≥ 10, 2 ≥ m ≥ n). The analyses include the discussion of the structure factors, S(q), in the low-q range (1.6 ≥ q/nm-1 ≥ 20); the confirmation of the periodicity of the polar network of the ionic liquid and its relation to the so-called intermediate peaks; and the characterization of the polar network and the nonpolar regions that are formed along the series using aggregate analyses by means of five different statistical tools. The analyses confirmed that the percolation of the nonpolar regions into a continuous domain occurs when the total number of carbon atoms in the alkyl chains exceeds six but that this is not a sufficient condition for the emergence of a distinct and intense prepeak. The existence of such a peak also requires that the longer alkyl chain contains more than a critical alkyl length (CAL) of five carbon atoms.
UR - http://www.scopus.com/inward/record.url?scp=84902952397&partnerID=8YFLogxK
U2 - 10.1021/jp502968u
DO - 10.1021/jp502968u
M3 - Article
AN - SCOPUS:84902952397
SN - 1520-6106
VL - 118
SP - 6885
EP - 6895
JO - Journal of Physical Chemistry B
JF - Journal of Physical Chemistry B
IS - 24
ER -