Starting out from a computer simulation of a rather simple bead spring model, where the parameters are determined from an atomistic model by a numerical renormalization procedure (preceeding paper), after long simulation runs the chemical details are reintroduced into the coarse-grained chains. The
Fluctuating soft-sphere approach to coarse-graining of polymer models
โ Scribed by Vettorel, Thomas; Besold, Gerhard; Kremer, Kurt
- Book ID
- 120225479
- Publisher
- Royal Society of Chemistry
- Year
- 2010
- Tongue
- English
- Weight
- 269 KB
- Volume
- 6
- Category
- Article
- ISSN
- 1744-683X
- DOI
- 10.1039/B921159D
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๐ SIMILAR VOLUMES
## Abstract We present a coarseโgraining procedure to construct models of amorphous polymers. The method, which was applied to polyethylene, is based on a generationโrelaxation strategy previously developed to provide independent atomistic microstructures. The coarseโgraining was performed by assig
A systematic procedure has been developed to construct a relaxed dense-phase atomistic structure of a complex amorphous polymer. The numerical procedure consists of (1) coarse graining the atomistic model of the polymer into a mesoscopic model based on an iterative algorithm for potential inversion