Coarse-Grained Modeling for Macromolecular Chemistry - Multiscale Molecular Methods in Applied Chemistry - page 300

Hermandaris et al. [ 22 ] and Qian et al. [ 18 ] (for PS-MS2) at a temperature of 463 K
(see Fig. 2 ). The RDFs are compared with the united-atommodel of [ 22 ]. The figure
shows that the mapping scheme of Qian et al. [ 18 ] reproduces the atomistic
Fig. 2 Intermolecular RDFs
between centers of mass of
EB molecules (a), PS and
EB molecules (b), or PS
monomers (c), obtained from
the CG models proposed by
Hermandaris et al. [ 22 ] and
Qian et al. [ 18 ] (for PS-MS2)
compared with the united-
atom model of [ 22 ] for a
mixture of PS (96-mers) and
EB (10 mol%) at 463 K