Chemistry Reference
In-Depth Information
Figure 24
Snapshots of simulation boxes containing 700 ions of [C
n
mim][PF
6
]. The
charged and nonpolar domains that form in ionic liquids are represented by dark and
light gray spheres, respectively, in boxes (b)-(f). Box (a) shows CPK coloring for the
same configuration shown in box (b) (see original publication for color). The ionic
liquids in each box are: (a) [C
2
mim][PF
6
]; (b) [C
2
mim][PF
6
]; (c) [C
4
mim][PF
6
]; (d)
[C
6
mim][PF
6
]; (e) [C
8
mim][PF
6
]; (f) [C
12
mim][PF
6
]. (From Ref. 130 and used with
permission.)
AB INITIO MOLECULAR DYNAMICS
On the other end of the modeling spectrum are quantum-based methods
one can use to carry out simulations that treat the energetics of the system even
