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

Richard J. Broadbent; James S. Spencer; Arash A. Mostofi; Adrian P. Sutton

doi:10.1080/00268976.2014.905719

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

Richard J. Broadbent, James S. Spencer, Arash A. Mostofi, Adrian P. Sutton

Research output: Contribution to journal › Article › peer-review

5 Scopus citations

Abstract

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.

Original language	English (US)
Pages (from-to)	2672-2680
Number of pages	9
Journal	Molecular Physics
Volume	112
Issue number	20
DOIs	https://doi.org/10.1080/00268976.2014.905719
State	Published - Aug 8 2014
Externally published	Yes

ASJC Scopus subject areas

Molecular Biology
Physical and Theoretical Chemistry
Biophysics
Condensed Matter Physics

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10.1080/00268976.2014.905719

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@article{984bd693318948c588bc25051b1d7dc7,

title = "Accelerated simulations of aromatic polymers: Application to polyether ether ketone (PEEK)",

abstract = "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.",

author = "Broadbent, {Richard J.} and Spencer, {James S.} and Mostofi, {Arash A.} and Sutton, {Adrian P.}",

note = "KAUST Repository Item: Exported on 2022-06-07 Acknowledgements: 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. This publication acknowledges KAUST support, but has no KAUST affiliated authors.",

year = "2014",

month = aug,

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doi = "10.1080/00268976.2014.905719",

language = "English (US)",

volume = "112",

pages = "2672--2680",

journal = "Molecular Physics",

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TY - JOUR

T1 - Accelerated simulations of aromatic polymers: Application to polyether ether ketone (PEEK)

AU - Broadbent, Richard J.

AU - Spencer, James S.

AU - Mostofi, Arash A.

AU - Sutton, Adrian P.

N1 - KAUST Repository Item: Exported on 2022-06-07 Acknowledgements: 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. This publication acknowledges KAUST support, but has no KAUST affiliated authors.

PY - 2014/8/8

Y1 - 2014/8/8

N2 - 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.

AB - 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.

UR - http://hdl.handle.net/10754/678704

UR - http://www.tandfonline.com/doi/abs/10.1080/00268976.2014.905719

UR - http://www.scopus.com/inward/record.url?scp=84908018976&partnerID=8YFLogxK

U2 - 10.1080/00268976.2014.905719

DO - 10.1080/00268976.2014.905719

M3 - Article

SN - 1362-3028

VL - 112

SP - 2672

EP - 2680

JO - Molecular Physics

JF - Molecular Physics

IS - 20

ER -

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

Abstract

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