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Fully Atomistic Molecular Dynamics Computation of Physico-Mechanical Properties of PB, PS, and SBS

1
College of Water Resources and Architectural Engineering, Northwest A&F University, Yangling 712100, China
2
School of Water Resources and Hydropower Engineering, Wuhan University, Wuhan 430072, China
3
Centre for Innovative Structures and Materials, School of Engineering, RMIT University, Melbourne 3001, Australia
*
Authors to whom correspondence should be addressed.
Nanomaterials 2019, 9(8), 1088; https://doi.org/10.3390/nano9081088
Received: 2 July 2019 / Revised: 25 July 2019 / Accepted: 26 July 2019 / Published: 29 July 2019
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Abstract

The physical properties—including density, glass transition temperature (Tg), and tensile properties—of polybutadiene (PB), polystyrene (PS) and poly (styrene-butadiene-styrene: SBS) block copolymer were predicted by using atomistic molecular dynamics (MD) simulation. At 100 K, for PB and SBS under uniaxial tension with strain rate ε ˙ = 1010 s−1 and 109 s−1, their stress–strain curves had four features, i.e., elastic, yield, softening, and strain hardening. At 300 K, the tensile curves of the three polymers with strain rates between 108 s−1 and 1010 s−1 exhibited strain hardening following elastic regime. The values of Young’s moduli of the copolymers were independent of strain rate. The plastic modulus of PS was independent of strain rate, but the Young’s moduli of PB and SBS depended on strain rate under the same conditions. After extrapolating the Young’s moduli of PB and SBS at strain rates of 0.01–1 s−1 by the linearized Eyring-like model, the predicted results by MD simulations were in accordance well with experimental results, which demonstrate that MD results are feasible for design of new materials. View Full-Text
Keywords: molecular dynamics; glass transition; uniaxial tensile; linearized Eyring-like model; Young’s modulus molecular dynamics; glass transition; uniaxial tensile; linearized Eyring-like model; Young’s modulus
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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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Kang, Y.; Zhou, D.; Wu, Q.; Duan, F.; Yao, R.; Cai, K. Fully Atomistic Molecular Dynamics Computation of Physico-Mechanical Properties of PB, PS, and SBS. Nanomaterials 2019, 9, 1088.

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