Chemistry Reference
In-Depth Information
1.1
1.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1
0.0
0.0
0.5
1.0
1.5
2.0
2.5
t
(ns)
3.0
3.5
4.0
4.5
5.0
Figure 13
Plot of the diffusive parameter
for [C
8
mpy][Tf
2
N] at 298 K, computed from
the mean-square displacement. For diffusive behavior to be observed,
b
1. The system
is clearly in the subdiffusive regime. (Taken from Ref. 64 and used with permission.)
b
ΒΌ
this reason it may be more appropriate to adopt simulation techniques devel-
oped in the polymer community when simulating ionic liquids, rather than
applying methods commonly used for simple molecular liquids.
Finally, we note a third and rather simple test to apply to the MSD to
determine if diffusive behavior has been achieved. Diffusive behavior implies
1.0
0.9
0.8
0.7
0.6
0.5
0.4
0.3
0.2
0.1
0.0
0.0
0.5
1.0
1.5
2.0
2.5
3.0
3.5
4.0
4.5
5.0
t
(ns)
Figure 14
Apparent self-diffusivity for the [C
8
mpy] cation in [C
8
mpy][Tf
2
N] at 298K,
obtained from taking slopes along various time domains of the MSDs. (Taken from Ref.
64 and used with permission.)
