A Study of Viscoelastic Model of Polymers in Shear Flow Based on Molecular Dynamic Simulations

In this study, the rheological properties and physical significations of an incompressible viscoelastic (inCVE) the inCVE model was investigated by employing molecular dynamics calculations. Polypropylene (PP) and polystyrene (PS) polymers were selected as candidate materials, the corresponding cell...

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Autores principales:	Donglei LIU, Haizhen ZHOU, Kun FANG, Chuanliang CAO
Formato:	article
Lenguaje:	EN
Publicado:	Kaunas University of Technology 2021
Materias:	shear flow viscoelastic model molecular dynamic simulation thermoplastic polymer Mining engineering. Metallurgy TN1-997
Acceso en línea:	https://doaj.org/article/5126b52048aa4ab690ae12d92b428ac6
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spelling	oai:doaj.org-article:5126b52048aa4ab690ae12d92b428ac62021-11-20T07:34:17ZA Study of Viscoelastic Model of Polymers in Shear Flow Based on Molecular Dynamic Simulations1392-13202029-728910.5755/j02.ms.24786https://doaj.org/article/5126b52048aa4ab690ae12d92b428ac62021-11-01T00:00:00Zhttps://matsc.ktu.lt/index.php/MatSc/article/view/24786https://doaj.org/toc/1392-1320https://doaj.org/toc/2029-7289In this study, the rheological properties and physical significations of an incompressible viscoelastic (inCVE) the inCVE model was investigated by employing molecular dynamics calculations. Polypropylene (PP) and polystyrene (PS) polymers were selected as candidate materials, the corresponding cell models consisting of five chains of 80 (PP) and 30 (PS) units were built successively. The energy minimization and anneal treatment were launched to optimize the unfavorable structures. The periodic boundary condition, COMPASS force field and the Velocity-Verlet algorithm were employed to calculate the shear flow behavior of chains. The sample data were collected and fitted based on the Matlab platform, and the analysis of the variance (ANOVA) method was performed to determine the validity of the model. Experimental results reveal that the inCVE model matches well with the pseudo-plastic fluids. Compared with the Ostwald-de Waele power law model and Cross model, it is effective and robust, and exhibits a three-stage rheological characteristic. Moreover, it characterizes the stress yield, activation energy, temperature dependence and viscoelastic response of polymers.Donglei LIUHaizhen ZHOUKun FANGChuanliang CAOKaunas University of Technologyarticleshear flowviscoelastic modelmolecular dynamic simulationthermoplastic polymerMining engineering. MetallurgyTN1-997ENMedžiagotyra, Vol 27, Iss 4, Pp 431-436 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	shear flow viscoelastic model molecular dynamic simulation thermoplastic polymer Mining engineering. Metallurgy TN1-997
spellingShingle	shear flow viscoelastic model molecular dynamic simulation thermoplastic polymer Mining engineering. Metallurgy TN1-997 Donglei LIU Haizhen ZHOU Kun FANG Chuanliang CAO A Study of Viscoelastic Model of Polymers in Shear Flow Based on Molecular Dynamic Simulations
description	In this study, the rheological properties and physical significations of an incompressible viscoelastic (inCVE) the inCVE model was investigated by employing molecular dynamics calculations. Polypropylene (PP) and polystyrene (PS) polymers were selected as candidate materials, the corresponding cell models consisting of five chains of 80 (PP) and 30 (PS) units were built successively. The energy minimization and anneal treatment were launched to optimize the unfavorable structures. The periodic boundary condition, COMPASS force field and the Velocity-Verlet algorithm were employed to calculate the shear flow behavior of chains. The sample data were collected and fitted based on the Matlab platform, and the analysis of the variance (ANOVA) method was performed to determine the validity of the model. Experimental results reveal that the inCVE model matches well with the pseudo-plastic fluids. Compared with the Ostwald-de Waele power law model and Cross model, it is effective and robust, and exhibits a three-stage rheological characteristic. Moreover, it characterizes the stress yield, activation energy, temperature dependence and viscoelastic response of polymers.
format	article
author	Donglei LIU Haizhen ZHOU Kun FANG Chuanliang CAO
author_facet	Donglei LIU Haizhen ZHOU Kun FANG Chuanliang CAO
author_sort	Donglei LIU
title	A Study of Viscoelastic Model of Polymers in Shear Flow Based on Molecular Dynamic Simulations
title_short	A Study of Viscoelastic Model of Polymers in Shear Flow Based on Molecular Dynamic Simulations
title_full	A Study of Viscoelastic Model of Polymers in Shear Flow Based on Molecular Dynamic Simulations
title_fullStr	A Study of Viscoelastic Model of Polymers in Shear Flow Based on Molecular Dynamic Simulations
title_full_unstemmed	A Study of Viscoelastic Model of Polymers in Shear Flow Based on Molecular Dynamic Simulations
title_sort	study of viscoelastic model of polymers in shear flow based on molecular dynamic simulations
publisher	Kaunas University of Technology
publishDate	2021
url	https://doaj.org/article/5126b52048aa4ab690ae12d92b428ac6
work_keys_str_mv	AT dongleiliu astudyofviscoelasticmodelofpolymersinshearflowbasedonmoleculardynamicsimulations AT haizhenzhou astudyofviscoelasticmodelofpolymersinshearflowbasedonmoleculardynamicsimulations AT kunfang astudyofviscoelasticmodelofpolymersinshearflowbasedonmoleculardynamicsimulations AT chuanliangcao astudyofviscoelasticmodelofpolymersinshearflowbasedonmoleculardynamicsimulations AT dongleiliu studyofviscoelasticmodelofpolymersinshearflowbasedonmoleculardynamicsimulations AT haizhenzhou studyofviscoelasticmodelofpolymersinshearflowbasedonmoleculardynamicsimulations AT kunfang studyofviscoelasticmodelofpolymersinshearflowbasedonmoleculardynamicsimulations AT chuanliangcao studyofviscoelasticmodelofpolymersinshearflowbasedonmoleculardynamicsimulations
_version_	1718419481502416896

A Study of Viscoelastic Model of Polymers in Shear Flow Based on Molecular Dynamic Simulations

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