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Polymers 2016, 8(9), 335; doi:10.3390/polym8090335

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

1,2
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1,2
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1,2,4,* , 1,2,4,* and 1,2,4,5
1
Key Laboratory of Beijing City on Preparation and Processing of Novel Polymer Materials, Beijing University of Chemical Technology, 100029 Beijing, China
2
Beijing Engineering Research Center of Advanced Elastomers, Beijing University of Chemical Technology, 100029 Beijing, China
3
College of Materials and Textile Engineering, Jiaxing University, 314001 Jiaxing, China
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Engineering Research Center of Elastomer Materials on Energy Conservation and Resources, Beijing University of Chemical Technology, Ministry of Education, 100029 Beijing, China
5
State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, 100029 Beijing, China
*
Authors to whom correspondence should be addressed.
Academic Editors: Xianqiao Wang and Roland G. Winkler
Received: 8 June 2016 / Revised: 22 August 2016 / Accepted: 31 August 2016 / Published: 19 September 2016
(This article belongs to the Special Issue Computational Modeling and Simulation in Polymer)
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Abstract

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. View Full-Text
Keywords: self-assembly; tri-block copolymer; molecular dynamics; hysteresis loss self-assembly; tri-block copolymer; molecular dynamics; hysteresis loss
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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Zheng, Z.; Liu, H.; Shen, J.; Liu, J.; Wu, Y.; Zhang, L. Tailoring the Static and Dynamic Mechanical Properties of Tri-Block Copolymers through Molecular Dynamics Simulation. Polymers 2016, 8, 335.

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