Fully Atomistic Molecular Dynamics Computation of Physico-Mechanical Properties of PB, PS, and SBS
College of Water Resources and Architectural Engineering, Northwest A&F University, Yangling 712100, China
School of Water Resources and Hydropower Engineering, Wuhan University, Wuhan 430072, China
Centre for Innovative Structures and Materials, School of Engineering, RMIT University, Melbourne 3001, Australia
Authors to whom correspondence should be addressed.
Received: 2 July 2019 / Revised: 25 July 2019 / Accepted: 26 July 2019 / Published: 29 July 2019
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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
, 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
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.
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MDPI and ACS Style
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.
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(8):1088.
Kang, Yang; Zhou, Dunhong; Wu, Qiang; Duan, Fuyan; Yao, Rufang; Cai, Kun. 2019. "Fully Atomistic Molecular Dynamics Computation of Physico-Mechanical Properties of PB, PS, and SBS." Nanomaterials 9, no. 8: 1088.
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