Accelerated simulations of aromatic polymers: Application to polyether ether ketone (PEEK)

For aromatic polymers, the out-of-plane oscillations of aromatic groups limit the maximum accessible time step in a molecular dynamics simulation. We present a systematic approach to removing such high-frequency oscillations from planar groups along aromatic polymer backbones, while preserving the dynamical properties of the system. We consider, as an example, the industrially important polymer, polyether ether ketone (PEEK), and show that this coarse graining technique maintains excellent agreement with the fully flexible all-atom and all-atom rigid bond models whilst allowing the time step to increase fivefold to 5 fs.

Broadbent, R. J., Spencer, J. S., Mostofi, A. A., & Sutton, A. P. (2014). Accelerated simulations of aromatic polymers: application to polyether ether ketone (PEEK). Molecular Physics, 112(20), 2672–2680. doi:10.1080/00268976.2014.905719

R.J. Broadbent gratefully acknowledges the support of the Centre for Doctoral Training on Theory and Simulation of Materials at Imperial College funded by EPSRC [grant number EP/G036888/1]. We acknowledge support from the Thomas Young Centre [grant TYC–101]. This work was carried out on computer facilities provided by King Abdullah University of Science and Technology (KAUST) Supercomputing Laboratory (KSL), the UK HPC Materials Chemistry Consortium funded by EPSRC [grant number EP/F067496], and the Imperial College London HPC service.

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Molecular Physics


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