Coarse-Grained Modeling for Macromolecular Chemistry - Multiscale Molecular Methods in Applied Chemistry - page 298

a Pollyamide-66

b

Isotactic Poly(methyl methacrylate)

c Ethylbenzene and atactic Polystyrene

d

1-alkyl-3-methylimidazolium Hexafluorophosphate

e

Polyphenylene Dendrimer

Fig. 1 Chemical structure and mapping schemes for some of the discussed CG examples. (a)PA-66
[ 15 , 16 ]: The centers of the beads A , M2 , M3 are located, respectively, in the carbonyl carbon, in
the center of mass of the ethylene unit, and in the central carbon atom. The end groups are treated
separately because their local dynamics differ from the internal monomers, and to conserve the
total mass of the system. AP is the end monomer containing the amide group, and M3P is the end
monomer containing the aliphatic moiety. (b) Isotactic PMMA (Karimi-Varzaneh et al., unpub-
lished results): Every monomer is represented by one bead placed on the center of mass of the
monomer ( A ), and the end groups ( T1 and T2 ) are treated differently to internal beads. (c) EB and
atactic PS: PS-MS1 is mapping scheme 1 for PS [ 17 ]; meso indicates that in this study two