Molecular dynamics for linear polymer melts in bulk and confined systems under shear flow

Abstract In this work, we analyzed the individual chain dynamics for linear polymer melts under shear flow for bulk and confined systems using atomistic nonequilibrium molecular dynamics simulations of unentangled (C50H102) and slightly entangled (C178H358) polyethylene melts. While a certain simila...

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Autores principales:	Soowon Cho, Sohdam Jeong, Jun Mo Kim, Chunggi Baig
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/b001235e8a0f4383bb339f029efe2bb2
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spelling	oai:doaj.org-article:b001235e8a0f4383bb339f029efe2bb22021-12-02T15:06:06ZMolecular dynamics for linear polymer melts in bulk and confined systems under shear flow10.1038/s41598-017-08712-52045-2322https://doaj.org/article/b001235e8a0f4383bb339f029efe2bb22017-08-01T00:00:00Zhttps://doi.org/10.1038/s41598-017-08712-5https://doaj.org/toc/2045-2322Abstract In this work, we analyzed the individual chain dynamics for linear polymer melts under shear flow for bulk and confined systems using atomistic nonequilibrium molecular dynamics simulations of unentangled (C50H102) and slightly entangled (C178H358) polyethylene melts. While a certain similarity appears for the bulk and confined systems for the dynamic mechanisms of polymer chains in response to the imposed flow field, the interfacial chain dynamics near the boundary solid walls in the confined system are significantly different from the corresponding bulk chain dynamics. Detailed molecular-level analysis of the individual chain motions in a wide range of flow strengths are carried out to characterize the intrinsic molecular mechanisms of the bulk and interfacial chains in three flow regimes (weak, intermediate, and strong). These mechanisms essentially underlie various macroscopic structural and rheological properties of polymer systems, such as the mean-square chain end-to-end distance, probability distribution of the chain end-to-end distance, viscosity, and the first normal stress coefficient. Further analysis based on the mesoscopic Brightness method provides additional structural information about the polymer chains in association with their molecular mechanisms.Soowon ChoSohdam JeongJun Mo KimChunggi BaigNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 7, Iss 1, Pp 1-9 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Soowon Cho Sohdam Jeong Jun Mo Kim Chunggi Baig Molecular dynamics for linear polymer melts in bulk and confined systems under shear flow
description	Abstract In this work, we analyzed the individual chain dynamics for linear polymer melts under shear flow for bulk and confined systems using atomistic nonequilibrium molecular dynamics simulations of unentangled (C50H102) and slightly entangled (C178H358) polyethylene melts. While a certain similarity appears for the bulk and confined systems for the dynamic mechanisms of polymer chains in response to the imposed flow field, the interfacial chain dynamics near the boundary solid walls in the confined system are significantly different from the corresponding bulk chain dynamics. Detailed molecular-level analysis of the individual chain motions in a wide range of flow strengths are carried out to characterize the intrinsic molecular mechanisms of the bulk and interfacial chains in three flow regimes (weak, intermediate, and strong). These mechanisms essentially underlie various macroscopic structural and rheological properties of polymer systems, such as the mean-square chain end-to-end distance, probability distribution of the chain end-to-end distance, viscosity, and the first normal stress coefficient. Further analysis based on the mesoscopic Brightness method provides additional structural information about the polymer chains in association with their molecular mechanisms.
format	article
author	Soowon Cho Sohdam Jeong Jun Mo Kim Chunggi Baig
author_facet	Soowon Cho Sohdam Jeong Jun Mo Kim Chunggi Baig
author_sort	Soowon Cho
title	Molecular dynamics for linear polymer melts in bulk and confined systems under shear flow
title_short	Molecular dynamics for linear polymer melts in bulk and confined systems under shear flow
title_full	Molecular dynamics for linear polymer melts in bulk and confined systems under shear flow
title_fullStr	Molecular dynamics for linear polymer melts in bulk and confined systems under shear flow
title_full_unstemmed	Molecular dynamics for linear polymer melts in bulk and confined systems under shear flow
title_sort	molecular dynamics for linear polymer melts in bulk and confined systems under shear flow
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/b001235e8a0f4383bb339f029efe2bb2
work_keys_str_mv	AT soowoncho moleculardynamicsforlinearpolymermeltsinbulkandconfinedsystemsundershearflow AT sohdamjeong moleculardynamicsforlinearpolymermeltsinbulkandconfinedsystemsundershearflow AT junmokim moleculardynamicsforlinearpolymermeltsinbulkandconfinedsystemsundershearflow AT chunggibaig moleculardynamicsforlinearpolymermeltsinbulkandconfinedsystemsundershearflow
_version_	1718388603894104064

Molecular dynamics for linear polymer melts in bulk and confined systems under shear flow

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