Dynamics of Polystyrene Melts through Hierarchical Multiscale Simulations

By V. Harmandaris, Kurt Kremer. 2009

202 citations recorded by the source corpus.

A quantitative understanding and prediction of the dynamics of entangled polymer melts is a long-standing problem. In this work we present results about the dynamical and rheological properties of atactic polystyrene melts, obtained from a hierarchical approach that combines atomistic and coarse-grained dynamic simulations of unentangled and entangled systems. By comparing short chain atomistic and coarse-grained simulations, the time mapping constant is determined. Self-diffusion coefficients, after correcting for the chain end free volume effect, show a transition from Rouse to reptation-like behavior. In addition, the entanglement molecular weight is calculated through a primitive path analysis. All properties are compared to experimental data.

Subfields: Condensed Matter Physics, Fluid Flow and Transfer Processes, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/7ceb2e23ec04abdada46183ae2b7dc4d2c5aeca7

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

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 Fluid Flow and Transfer Processes

1. Wing Kam Liu
2. Ying Li
3. Brendan C. Abberton
4. Martin Kröger
5. Billy D. Todd
6. Peter J. Daivis

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].”