Tuning the visco-elasticity of elastomeric polymer materials via flexible nanoparticles: insights from molecular dynamics simulation

Zheng, Zijian; Shen, Jianxiang; Li, Jun; Wu, Youping; Zhang, Liqun; Wang, Wenchuan

doi:10.1039/c6ra01827k

Cited by 20 publications

(18 citation statements)

References 48 publications

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“…For example, T g = 179 K for pure PB (Figure 3a). Fortunately, the value of T g is slightly different from those obtained by other researchers (185 K) [27,28], and is only 9 K higher than the experimental value (170 K) [29,30]. Similarly, for the PS system (Figure 3b), the value of T g was 380 K, given the vastly different employed cooling rates, which is compatible with the temperatures obtained by experiments (353–383 K) [31,32,33,34].…”

Section: Resultscontrasting

confidence: 73%

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

Kang

Zhou

et al. 2019

Nanomaterials

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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 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.

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Section: Resultscontrasting

confidence: 73%

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

Kang

Zhou

et al. 2019

Nanomaterials

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“…Similarly, for fixed junction systems, the two beads are randomly selected from different backbones. Also, the distance criteria is 1.12σ [36,41].…”

Section: Simulation and Methodsmentioning

confidence: 99%

“…Notably, we also run 1.5×105 timesteps equally for the compression and recovery deformation to maintain the accuracy of the compression stress-strain curves (also 1.5 × 10 5 time-steps in the stretch deformation). The deformation direction is along the z direction, and the maximum strain for the compression is 0.4905 [41]. All the symbols above are identical to those in stretch-recovery deformation.…”

Section: Simulation and Methodsmentioning

confidence: 99%

Designing the Slide-Ring Polymer Network with both Good Mechanical and Damping Properties via Molecular Dynamics Simulation

et al. 2018

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Through coarse-grained molecular dynamics simulation, we have successfully designed the chemically cross-linked (fixed junction) and the slide-ring (SR) systems. Firstly, we examine the dynamic properties such as the mean-square displacement, the bond, and the end-to-end autocorrelation functions as a function of the cross-linking density, consistently pointing out that the SR system exhibits much lower mobility compared with the fixed junction one at the same cross-linking density. This is further validated by a relatively higher glass transition temperature for the SR system compared with that of the fixed junction one. Then, we calculated the effect of the cross-linking density on the stretch-recovery behavior for the SR and fixed junction systems. Although the chain orientation of the SR system is higher than that of the fixed-junction system, the tensile stress is smaller than the latter. We infer that much greater chain sliding can occur during the stretch, because the movable ring structure homogeneously sustains the external force of the SR system, which, therefore, leads to much larger permanent set and higher hysteresis during the recovery process compared with the fixed-junction one. Based on the stretch-recovery behavior for various cross-linking densities, we obtain the change of the hysteresis loss, which is larger for the SR system than that of the fixed junction system. Lastly, we note that the relatively bigger compressive stress for the SR system results from the aggregation of the rigid rings compared with the fixed junction system. In general, compared with the traditionally cross-linked system, a deep molecular-level insight into the slide-ring polymer network is offered and thus is believed to provide some guidance to the design and preparation of the slide-ring polymer network with both good mechanical and damping properties.

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“…When the number of units of each chain is larger than 25, the density becomes almost constant. 31 Based on this, we chose 25 units for the modeled cis -PB polymer chain. Because of the limitation of computational power, the number of chains in the simulation box is 300.…”

Section: Model and Simulation Detailsmentioning

confidence: 99%

Uncovering the rupture mechanism of carbon nanotube filled cis-1,4-polybutadiene via molecular dynamics simulation

Zhao

Huang

et al. 2018

RSC Adv.

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Tuning the visco-elasticity of elastomeric polymer materials via flexible nanoparticles: insights from molecular dynamics simulation

Abstract: The incorporation of flexible anisotropic nanoparticles (NPs) into elastomeric polymer materials is found to effectively decrease the dynamic hysteresis loss.

Cited by 20 publications

References 48 publications

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

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

Designing the Slide-Ring Polymer Network with both Good Mechanical and Damping Properties via Molecular Dynamics Simulation

Uncovering the rupture mechanism of carbon nanotube filled cis-1,4-polybutadiene via molecular dynamics simulation

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