Tailoring the Static and Dynamic Mechanical Properties of Tri-Block Copolymers through Molecular Dynamics Simulation

Although the research of the self-assembly of tri-block copolymers has been carried out widely, little attention has been paid to study the mechanical properties and to establish its structure-property relation, which is of utmost significance for its practical applications. Here, we adopt molecular...

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Main Authors:	Zijian Zheng, Hongji Liu, Jianxiang Shen, Jun Liu, Youping Wu, Liqun Zhang
Format:	Article
Language:	English
Published:	MDPI AG 2016-09-01
Series:	Polymers
Subjects:	self-assembly tri-block copolymer molecular dynamics hysteresis loss
Online Access:	http://www.mdpi.com/2073-4360/8/9/335

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record_format	Article
spelling	doaj-8af8145c99c840c7969185f8f852da702020-11-24T22:51:23ZengMDPI AGPolymers2073-43602016-09-018933510.3390/polym8090335polym8090335Tailoring the Static and Dynamic Mechanical Properties of Tri-Block Copolymers through Molecular Dynamics SimulationZijian Zheng0Hongji Liu1Jianxiang Shen2Jun Liu3Youping Wu4Liqun Zhang5Key Laboratory of Beijing City on Preparation and Processing of Novel Polymer Materials, Beijing University of Chemical Technology, 100029 Beijing, ChinaKey Laboratory of Beijing City on Preparation and Processing of Novel Polymer Materials, Beijing University of Chemical Technology, 100029 Beijing, ChinaCollege of Materials and Textile Engineering, Jiaxing University, 314001 Jiaxing, ChinaKey Laboratory of Beijing City on Preparation and Processing of Novel Polymer Materials, Beijing University of Chemical Technology, 100029 Beijing, ChinaKey Laboratory of Beijing City on Preparation and Processing of Novel Polymer Materials, Beijing University of Chemical Technology, 100029 Beijing, ChinaKey Laboratory of Beijing City on Preparation and Processing of Novel Polymer Materials, Beijing University of Chemical Technology, 100029 Beijing, ChinaAlthough the research of the self-assembly of tri-block copolymers has been carried out widely, little attention has been paid to study the mechanical properties and to establish its structure-property relation, which is of utmost significance for its practical applications. Here, we adopt molecular dynamics simulation to study the static and dynamic mechanical properties of the ABA tri-block copolymer, by systematically varying the morphology, the interaction strength between A-A blocks, the temperature, the dynamic shear amplitude and frequency. In our simulation, we set the self-assembled structure formed by A-blocks to be in the glassy state, with the B-blocks in the rubbery state. With the increase of the content of A-blocks, the spherical, cylindrical and lamellar domains are formed, respectively, exhibiting a gradual increase of the stress-strain behavior. During the self-assembly process, the stress-strain curve is as well enhanced. The increase of the interaction strength between A-A blocks improves the stress-strain behavior and reduces the dynamic hysteresis loss. Since the cylindrical domains are randomly dispersed, the stress-strain behavior exhibits the isotropic mechanical property; while for the lamellar domains, the mechanical property seems to be better along the direction perpendicular to than parallel to the lamellar direction. In addition, we observe that with the increase of the dynamic shear amplitude and frequency, the self-assembled domains become broken up, resulting in the decrease of the storage modulus and the increase of the hysteresis loss, which holds the same conclusion for the increase of the temperature. Our work provides some valuable guidance to tune the static and dynamic mechanical properties of ABA tri-block copolymer in the field of various applications.http://www.mdpi.com/2073-4360/8/9/335self-assemblytri-block copolymermolecular dynamicshysteresis loss
collection	DOAJ
language	English
format	Article
sources	DOAJ
author	Zijian Zheng Hongji Liu Jianxiang Shen Jun Liu Youping Wu Liqun Zhang
spellingShingle	Zijian Zheng Hongji Liu Jianxiang Shen Jun Liu Youping Wu Liqun Zhang Tailoring the Static and Dynamic Mechanical Properties of Tri-Block Copolymers through Molecular Dynamics Simulation Polymers self-assembly tri-block copolymer molecular dynamics hysteresis loss
author_facet	Zijian Zheng Hongji Liu Jianxiang Shen Jun Liu Youping Wu Liqun Zhang
author_sort	Zijian Zheng
title	Tailoring the Static and Dynamic Mechanical Properties of Tri-Block Copolymers through Molecular Dynamics Simulation
title_short	Tailoring the Static and Dynamic Mechanical Properties of Tri-Block Copolymers through Molecular Dynamics Simulation
title_full	Tailoring the Static and Dynamic Mechanical Properties of Tri-Block Copolymers through Molecular Dynamics Simulation
title_fullStr	Tailoring the Static and Dynamic Mechanical Properties of Tri-Block Copolymers through Molecular Dynamics Simulation
title_full_unstemmed	Tailoring the Static and Dynamic Mechanical Properties of Tri-Block Copolymers through Molecular Dynamics Simulation
title_sort	tailoring the static and dynamic mechanical properties of tri-block copolymers through molecular dynamics simulation
publisher	MDPI AG
series	Polymers
issn	2073-4360
publishDate	2016-09-01
description	Although the research of the self-assembly of tri-block copolymers has been carried out widely, little attention has been paid to study the mechanical properties and to establish its structure-property relation, which is of utmost significance for its practical applications. Here, we adopt molecular dynamics simulation to study the static and dynamic mechanical properties of the ABA tri-block copolymer, by systematically varying the morphology, the interaction strength between A-A blocks, the temperature, the dynamic shear amplitude and frequency. In our simulation, we set the self-assembled structure formed by A-blocks to be in the glassy state, with the B-blocks in the rubbery state. With the increase of the content of A-blocks, the spherical, cylindrical and lamellar domains are formed, respectively, exhibiting a gradual increase of the stress-strain behavior. During the self-assembly process, the stress-strain curve is as well enhanced. The increase of the interaction strength between A-A blocks improves the stress-strain behavior and reduces the dynamic hysteresis loss. Since the cylindrical domains are randomly dispersed, the stress-strain behavior exhibits the isotropic mechanical property; while for the lamellar domains, the mechanical property seems to be better along the direction perpendicular to than parallel to the lamellar direction. In addition, we observe that with the increase of the dynamic shear amplitude and frequency, the self-assembled domains become broken up, resulting in the decrease of the storage modulus and the increase of the hysteresis loss, which holds the same conclusion for the increase of the temperature. Our work provides some valuable guidance to tune the static and dynamic mechanical properties of ABA tri-block copolymer in the field of various applications.
topic	self-assembly tri-block copolymer molecular dynamics hysteresis loss
url	http://www.mdpi.com/2073-4360/8/9/335
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Tailoring the Static and Dynamic Mechanical Properties of Tri-Block Copolymers through Molecular Dynamics Simulation

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