Simulation of polymer melts. II. From coarse-grained models back to atomistic description

A Predictive Coarse‐Grained Model for Semiflexible Polymers in Specific Solvents

“…[23] In that case, it was still not possible to study the aggregation properties of interest here. In order to simulate larger-scale aggregation properties, the idea of reverse mapping [12,40] turned out to be essential too. The crux of reverse mapping lies in that, by mapping the chain conformation from a more CG model that is relatively efficient in attaining full-chain equilibration, a significant amount of computational cost can be saved for the remaining equilibration of local segments in the backmapped simulation utilizing the original CG polymer model.…”

Simulation of Polymer Melts: From Spherical to Ellipsoidal Beads

“…For two reasons we retain the mapping points for the present investigation: Firstly, the mapping scheme successfully described differences in properties of different polycarbonate modifications. [4,5] Secondly, variation of bonded and non-bonded interactions at the same time complicates the interpretation of the results.…”

“…The proposed scheme also allows to go the step back by means of an "inverse mapping", i. e. to reintroduce atomistic details into coarse-grained melts. [4,5] Contrary to this approach, Heermann and co-workers developed their so-called ellipsoidal model, where a Full Paper: In a previous work [1] we presented a coarsegraining procedure for bonded interactions, while spherical, purely repulsive 6-12 interactions were used to account for the excluded-volume of the beads of the phantom chains. Here we extend this approach towards ellipsoidal beads whose shapes are extracted from the geometry of the underlying atomistic chains.…”

Spatial correlations in polycarbonates: Neutron scattering and simulation

“…4͒. The amount of trans-cis isomers can be still roughly estimated by considering the area under the peaks of the angle distribution at different temperatures T. 5 But there is no exact correspondence between the peaks and the conformations possible on this level, as the two peaks overlap. That is understandable, since several microstates with different conformation are mapped onto one coarse grained state.…”

“…Thus the next step in the procedure is the remapping of the chemical details onto the coarse grained chains ͑inverse mapping͒. 5 Since the mesoscopic structure is well equilibrated, only a local equilibration is needed on the atomistic level involving motions on distances of the order of 1-2 Å at most. From the gained atomistic conformations coherent structure functions can be calculated and compared to the neutron scattering experiments.…”