Chemistry Reference
In-Depth Information
Fig. 8 Effective bond length potential
U
bond
ð
k
B
T
of the coarse grained model for 1,4 poly
butadiene (
upper graph
) and effective bond angle potential
U
angle
ð
r
Þ=
cos
YÞ=
k
B
T
(
lower graph
).
Three temperatures are included, as indicated. From Strauch et al. [
117
]
but it is no longer required that
n
¼
6. Rather, one can argue that on the
coarse-grained level, the nonbonded interaction should also be somewhat softer,
and hence
r
¼
12 and
m
4 is a better choice [
205
]. In order to determine the para-
meters
e
pp
; s
pp
of (
14
), Strauch et al. [
117
] referred to a simulation at zero pressure
of the full atomistic model to record the temperature dependence of the density
(Fig.
9a
)[
206
]. Simulating also the coarse-grained model by
NpT
MC methods for
¼
7
;
m
¼
