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

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.

SUBMITTER: Zheng Z

PROVIDER: S-EPMC6432360 | biostudies-literature | 2016 Sep

REPOSITORIES: biostudies-literature

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

Zheng Zijian Z Liu Hongji H Shen Jianxiang J Liu Jun J Wu Youping Y Zhang Liqun L

Polymers 20160919 9

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 te ...[more]

PMID: 30974618

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Project description:The last decade has seen an exponential increase in the number of studies focused on novel applications for ionic liquids (ILs). Blends of polymers with ILs have been proposed for use in fuel cells, batteries, gas separation membranes, packaging, etc., each requiring a set of specific physico-chemical properties. In this work, blends of four grades of the poly(ether-ester) multiblock copolymer PolyActive™ with different concentrations of the CO2-philic 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide [BMIM][Tf2N] were prepared in the form of dense films by a solution casting and solvent evaporation method, in view of their potential use as gas separation membranes for CO2 capture. Depending on the polymer structure, the material properties could be tailored over a wide range by means of the IL content. All samples were dry-feeling, highly elastic self-standing dense films. The microstructure of the blends was studied by scanning electron microscopy with a backscattering detector, able to observe anisotropy in the sample, while a special topographic analysis mode allowed the visualization of surface roughness. Samples with the longest poly(ethylene oxide terephthalate) (PEOT) blocks were significantly more anisotropic than those with shorter blocks, and this heterogeneity increased with increasing IL content. DSC analysis revealed a significant decrease in the melting enthalpy and melting temperature of the crystalline PEOT domains with increasing IL content, forming an amorphous phase with Tg ? -50 °C, whereas the polybutylene terephthalate (PBT) phase was hardly affected. This indicates better compatibility of the IL with the polyether phase than the polyester phase. Young's modulus was highest and most IL-dependent for the sample with the highest PEOT content and PEOT block length, due to its high crystallinity. Similarly, the sample with short PEOT blocks and high PBT content also showed a high modulus and tensile strength, but much lower maximum elongation. This study provides a detailed discussion on the correlation between the morphological, thermal, and mechanical properties of these PolyActive™/[BMIM][Tf2N] blends.

Dataset Information

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

Publications

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

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