Chemistry Reference
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Fig. 11 Snapshots (a e)of the
configuration of a mixture
resulting from simulation of
apressurequenching
experiment, see Fig.
12
,for
the model of hexadecane
dissolved in carbon dioxide,
cf. Fig.
5
. In this model, the LJ
parameters of both C
16
H
34
and
CO
2
are fitted to the respective
critical temperatures and
densities, while intermolecular
interactions were described by
(
31
)with
x
886 [
10
]. The
chosen temperature was
T
486 K, and the pressure
quench was realized by a
volume increase, so that the
density decreased from a value
r
0
:
8 (in LJ units using
s
pp
as length scale) to
r
0
:
45
at time
t
0 (starting from a
well equilibrated state in the
one phase region). The
snapshots were taken at times
0 (the initial state before the
quench)(a), 10 (b), 100 (c),
1000 (d), and 4000
t
(e)after
the quench.
t
is the MD time
unit (
t
0
:
2
.
Masses of CO
2
and effective
monomers are both taken as
m
1). The quench refers to a
mole fraction of CO
2
of
x
1
=
s
pp
ð
m
=e
pp
Þ
6, and the simulation
box contained in total
N
0
:
000 particles. The
inset
in (c) shows an enlarged
region of size 20
435
;
3
,
marked by the
rectangle in the
left bottom corner
.
Gray
spheres
represent the solvent
molecules (CO
2
)and
dark
spheres
the effective beads
of C
16
H
34
(for clarity no
bonds connecting these
beads are shown). From
Yelash et al. [
234
]
20
5
s
