Issue 5, 2006

Long time atomistic polymer trajectories from coarse grained simulations: bisphenol-A polycarbonate

Abstract

Based on coarse grained simulations of a specially adapted model for bisphenol-A polycarbonate (BPA-PC) we generate by inverse mapping, i.e. the reintroduction of chemical details, well equilibrated all-atom conformations and time trajectories of dense polymeric melts for up to 7.8 µs. This is several orders of magnitude more than any direct all-atom simulations have reached so far. These polymer melts contain up to 68600 atoms in n = 100 chains of molecular weight M = 5217. By comparison with short all-atom simulations we show that these trajectories are physically meaningful, providing us with a powerful tool to compare long time simulations to experiments, which probe specific local dynamics on long time scales, such as NMR relaxation.

Graphical abstract: Long time atomistic polymer trajectories from coarse grained simulations: bisphenol-A polycarbonate

Article information

Article type
Paper
Submitted
15 Feb 2006
Accepted
15 Mar 2006
First published
29 Mar 2006

Soft Matter, 2006,2, 409-414

Long time atomistic polymer trajectories from coarse grained simulations: bisphenol-A polycarbonate

B. Hess, S. León, N. van der Vegt and K. Kremer, Soft Matter, 2006, 2, 409 DOI: 10.1039/B602076C

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