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Atomistic hybrid particle‐field molecular dynamics combined with slip‐springs: Restoring entangled dynamics to simulations of polymer melts

Wu, Zhenghao ; Kalogirou, Andreas ; De Nicola, Antonio ; Milano, Giuseppe ; Müller‐Plathe, Florian (2023)
Atomistic hybrid particle‐field molecular dynamics combined with slip‐springs: Restoring entangled dynamics to simulations of polymer melts.
In: Journal of Computational Chemistry, 2020, 42 (1)
doi: 10.26083/tuprints-00016170
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Item Type: Article
Type of entry: Secondary publication
Title: Atomistic hybrid particle‐field molecular dynamics combined with slip‐springs: Restoring entangled dynamics to simulations of polymer melts
Language: English
Date: 4 December 2023
Place of Publication: Darmstadt
Year of primary publication: 2020
Place of primary publication: New York
Publisher: Wiley
Journal or Publication Title: Journal of Computational Chemistry
Volume of the journal: 42
Issue Number: 1
DOI: 10.26083/tuprints-00016170
Corresponding Links:
Origin: Secondary publication DeepGreen
Abstract:

In hybrid particle‐field (hPF) simulations (J. Chem. Phys., 2009 130, 214106), the entangled dynamics of polymer melts is lost due to chain crossability. Chains cross, because the field‐treatment of the nonbonded interactions makes them effectively soft‐core. We introduce a multi‐chain slip‐spring model (J. Chem. Phys., 2013 138, 104907) into the hPF scheme to mimic the topological constraints of entanglements. The structure of the polymer chains is consistent with that of regular molecular dynamics simulations and is not affected by the introduction of slip‐springs. Although slight deviations are seen at short times, dynamical properties such as mean‐square displacements and reorientational relaxation times are in good agreement with traditional molecular dynamics simulations and theoretical predictions at long times.

Uncontrolled Keywords: atomistic, dynamics, entangled polymer, hybrid particle‐field simulation, slip‐spring
Status: Publisher's Version
URN: urn:nbn:de:tuda-tuprints-161708
Classification DDC: 500 Science and mathematics > 540 Chemistry
Divisions: 07 Department of Chemistry > Eduard Zintl-Institut > Physical Chemistry
Date Deposited: 04 Dec 2023 13:45
Last Modified: 07 Dec 2023 10:56
SWORD Depositor: Deep Green
URI: https://tuprints.ulb.tu-darmstadt.de/id/eprint/16170
PPN: 513654143
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