Protracted Colored Noise Dynamics Applied to Linear Polymer Systems

Protracted Colored Noise Dynamics Applied to Linear Polymer Systems Molecular dynamics simulations of polymers are significantly limited because of the large time and length scales often required. In this paper, a simulation method known as Protracted Colored Noise Dynamics (PCND) is adapted to linear polymer simulations. This polymer PCND applies a time correlated random force (colored noise) along the backbone of the polymer chain, causing an increase in fluctuations on the length scale of individual chains. This form of PCND greatly increases the rate of diffusion of bulk homopolymers while not significantly altering chain conformation or crystal packing structure. It is then applied to a coarse‐grained polymer model to explore this method's ability to increase the rate at which equilibrium conformations are obtained. This polymer PCND drastically increases the kinetics of defect annihilation in block copolymer simulations with only small changes to the domain size. Application of molecular dynamics restores the correct domain size, indicating that the free energy landscape is not being significantly altered. The computational overhead associated with polymer PCND is minimal, and outweighed by the increased equilibration rate. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Macromolecular Theory and Simulations Wiley

Protracted Colored Noise Dynamics Applied to Linear Polymer Systems

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Publisher
Wiley Subscription Services, Inc., A Wiley Company
Copyright
© 2018 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim
ISSN
1022-1344
eISSN
1521-3919
D.O.I.
10.1002/mats.201700062
Publisher site
See Article on Publisher Site

Abstract

Molecular dynamics simulations of polymers are significantly limited because of the large time and length scales often required. In this paper, a simulation method known as Protracted Colored Noise Dynamics (PCND) is adapted to linear polymer simulations. This polymer PCND applies a time correlated random force (colored noise) along the backbone of the polymer chain, causing an increase in fluctuations on the length scale of individual chains. This form of PCND greatly increases the rate of diffusion of bulk homopolymers while not significantly altering chain conformation or crystal packing structure. It is then applied to a coarse‐grained polymer model to explore this method's ability to increase the rate at which equilibrium conformations are obtained. This polymer PCND drastically increases the kinetics of defect annihilation in block copolymer simulations with only small changes to the domain size. Application of molecular dynamics restores the correct domain size, indicating that the free energy landscape is not being significantly altered. The computational overhead associated with polymer PCND is minimal, and outweighed by the increased equilibration rate.

Journal

Macromolecular Theory and SimulationsWiley

Published: Jan 1, 2018

Keywords: ; ; ; ;

References

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