Chemistry Reference
In-Depth Information
Fig. 9 (a) Zero pressure isobar in the 1,4 polybutadiene melt. The
line
shows MD results from the
chemically realistic model. The
symbols
show average densities in the
pT
MC simulation for the
optimal choices of parameters for different versions of the LJ type interaction. From Strauch et al.
[
117
]. (b) Comparison between experimental data for polybutadiene melts in the temperature
range from 299 to 461 K (
symbols
) and calculations using PC SAFT (
dashed curves
) or TPT1
MSA (
solid curves
) models. Parameters of the fits are quoted in the figure, where
m
is the effective
degree of polymerization, which is also treated as a fit parameter; and
s
and
e
refer to a nonbonded
LJ (
12
,
6
) potential). The bond length potential is the FENE
N
รพ
LJ potential of Sect.
2.2
, and no
bond angle potential is used. Adapted from Binder et al. [
120
]
