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
Article, Secondary publication, Publisher's Version
|
Text
JCC_JCC26428.pdf Copyright Information: CC BY-NC 4.0 International - Creative Commons, Attribution NonCommercial. Download (1MB) | Preview |
|
Text
(Supplement)
JCC_26428_supplementarymaterial.pdf Copyright Information: CC BY-NC 4.0 International - Creative Commons, Attribution NonCommercial. Download (462kB) |
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 |
Export: |
View Item |