Abstract
Molecular dynamics (MD) simulations of 1-alkyl-1-methylpyrrolidinium
12 bis(trifluoromethanesulfonyl)imide ([CnMPy][Tf2N], n = 3, 4, 6, 8, 10) were conducted
13 using an all-atom model. Radial distribution functions (RDF) were computed and structure
14 functions were generated to compare with new X-ray scattering experimental results,
15 reported herein. The scattering peaks in the structure functions generally shift to lower Q
16 values with increased temperature for all the liquids in this series. However, the first sharp
17 diffraction peak (FSDP) in the longer alkyl chain liquids displays a marked shift to higher Q
18 values with increasing temperature. Alkyl chain-dependent ordering of the polar groups and
19 increased tail aggregation with increasing alkyl chain length were observed in the partial pair
20 correlation functions and the structure functions. The reasons for the observed alkyl chain-
21 dependent phenomena and temperature effects were explored.
