Coarse-Grained Polymer Melts Based on Isolated Atomistic Chains: Simulation of Polystyrene of Different Tacticities

By D. Fritz, V. Harmandaris, Kurt Kremer, N. V. D. Vegt. 2009

154 citations recorded by the source corpus.

We present a molecular coarse-graining approach applied to polystyrene which obtains both the bonded and nonbonded interactions of the coarse-grained model from the sampling of isolated atomistic chains and pairs of oligomers. Atomistic melt properties are not used in the parametrization. We show that the coarse-grained polystyrene model not only predicts melt properties, including the melt packing and the density between 400 and 520 K, in satisfactory agreement with the atomistic model, but also reproduces the local chain conformations of atactic as well as stereoregular polystyrene. The model takes into account and reproduces correlations between neighboring bonded degrees of freedom and therefore reproduces the conformations of detailed atomistic chains in the melt on all length scales.

Subfields: Condensed Matter Physics, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/9a8e2a9e328c5ac08f17f10ce6adc9b33e7796b7

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In Condensed Matter Physics

1. Martin Kröger
2. Wing Kam Liu
3. Ying Li
4. Brendan C. Abberton
5. Ted Belytschko
6. Jacob Fish

In Materials Chemistry

1. Ying Li
2. Brendan C. Abberton
3. Wing Kam Liu
4. Martin Kröger
5. Ted Belytschko
6. D. Qian
7. Jacob Fish
8. Gregory J. Wagner

Citations in the corpus

• Challenges in Multiscale Modeling of Polymer Dynamics (2013, methodology): “Conversely, the well-equilibrated coarse-grained models can be mapped back onto an atomistic model, as reviewed by Müller-Plathe [38] and Peter and Kremer [340].”