The structure of a [P1,2,2,4][PF6] ion pair, showing labels for non-hydrogen atoms. Selected vectors used for the rotational correlation function calculation are illustrated by the black arrows.
Calculated average volume of supercell, compared with the experimentally measured DSC trace 22 for [P1,2,2,4][PF6] as a function of temperature. The experimentally measured size at 123 K is marked with a star.
Structures of the supercell in each phase, taken from the simulations.
RDFs for pairs (a) P(1)–P(2) (anion–cation), (b) P(1)–P(1) (anion–anion), (c) P(2)–P(2) (cation–cation), and (d) F(1)–F(2) (anion–anion).
Structural evolution of one cation-anion pair at increasing temperatures. The intermolecular hydrogen bonding interactions are shown by dotted lines (with a cutoff of 3.0 Å).
Transport models predicted based on experimental study 22 (top) and a 200 ps MD trajectory analysis (bottom). An explanation of the dominant molecular motions in each phase is summarized for the theoretical model.
Rotation of vectors: (a) C(2)–C(3) and C(4)–C(5); (b) C(7)–C(8) and C(7)–C(9); and (c) P(2)–C(7) in cation; and (d) P(1)–F(1) and P(1)–F(2) in anion, for selected temperatures.
Calculated MSDs of (a) P(1), (b) F(1), (c) P(2), and (d) C(3), C(5), and C(8) atoms at different temperatures.
Calculated MSDs of anion atoms P(1) and F(1) at temperatures of 413 K and 600 K for up to 1 ns simulation time.
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