Molecular dynamics simulations and microscopic analysis of the damping performance of hindered phenol AO-60/nitrile-butadiene rubber composites

Song, Meng; Zhao, Xiuying; Li, Yang; Hu, Shikai; Zhang, Liqun; Wu, Sizhu

doi:10.1039/c3ra46275g

Cited by 48 publications

(38 citation statements)

References 42 publications

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“…Moreover, in order to explore the damping mechanism in the hybrids, Zhao et al first investigate the damping mechanism of the nitrile-butadiene rubber (NBR)/AO-80 hybrids in a quantitative manner with the help of molecular dynamics (MD) simulation and attribute the cause of maximum dynamic property to the largest number of H-bonds and the greatest binding energy as well as the minimum fractional free volume (FFV) by a combination with the experimental results [16]. Subsequently, Song et al also propose a similar conclusion by the combination of MD simulation and experimental results of NBR/AO-60 hybrids [17].…”

Section: Introductionmentioning

confidence: 84%

Molecular insights into the damping mechanism of poly(vinyl acetate)/hindered phenol hybrids by a combination of experiment and molecular dynamics simulation

Zhang

et al. 2015

RSC Adv.

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The fundamental mechanism of the improved damping properties of poly(vinyl acetate) (PVAc) contributed by the introduction of hindered phenol was systematically elucidated by two-dimensional infrared (2D IR) spectroscopy, dynamic mechanical analysis (DMA), differential scanning calorimeter (DSC), X-ray diffraction (XRD) and molecular dynamics (MD) simulation. 2D IR results revealed the hydrogen bonds (H-bonds) evolution from intermolecular H-bonds to H-bonds network of PVAc/hindered phenol. Subsequent DMA results revealed that the damping properties of PVAc exhibited two different degrees of the improvement due to the addition of hindered phenol. Meanwhile, DSC results showed that all hybrids were miscible as concentration fluctuations change irregularly. According to the XRD observation of only amorphous hindered phenol existing in PVAc matrix, further MD simulation,based on an amorphous cell, characterized the number of H-bonds, the binding energy and the fractional free volume (FFV) of the hybrids. It was observed that the variation tendency of the simulation data was in accordance with the experimental results. * Therefore, the damping mechanism of PVAc/hindered phenol hybrids was proposed through a detailed analysis on the synergy effects of the number of intermolecular H-bonds and binding energy between PVAc and hindered phenol as well as the FFV or dynamic heterogeneity.

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Section: Introductionmentioning

confidence: 84%

Molecular insights into the damping mechanism of poly(vinyl acetate)/hindered phenol hybrids by a combination of experiment and molecular dynamics simulation

Zhang

et al. 2015

RSC Adv.

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“…33 A negative E binding represents poor compatibility between the two components, and phase separation will appear in the composite. 33 A negative E binding represents poor compatibility between the two components, and phase separation will appear in the composite.…”

Section: Compatibility and Dispersion Of Graphene In Compositesmentioning

confidence: 99%

Experimental study and molecular dynamics simulation of dynamic properties and interfacial bonding characteristics of graphene/solution-polymerized styrene-butadiene rubber composites

et al. 2016

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Graphene/solution-polymerized styrene-butadiene rubber (SSBR) composites were prepared by using three types of SSBR matrix with different vinyl contents. The dynamic properties, interfacial bonding characteristics, and fractional free volume (FFV) of the composites were studied through a combined experimental and molecular dynamics (MD) simulation approach. We found that as the vinyl content increases in the SSBR matrix, the grapheme/SSBR interfacial interaction increases, the FFV decreases, and the graphene dispersion is improved. The interfacial interaction, which is derived from the introduction of graphene, can increase the activation energy and limit the mobility of the SSBR chains. Additionally, MD simulations of the pullout of the graphene from SSBR matrix were carried out to explore the interfacial bonding characteristics at the molecular level, which show that the interaction energy, pullout energy, and shear stress between graphene and SSBR increase with the increase of the vinyl content. The modeling results were in good agreement with the experimental results. This present study is expected to deepen the understanding of the basic physics for graphene reinforced rubber nanocomposites, especially the interfacial bonding characteristics at the molecular level.The effect of the vinyl content on microstructure, thermodynamics and dynamics properties of graphene/ SSBR composites was investigated. SSBR with the highest vinyl content has the highest interfacial shear stress by pullout simulation.

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“…During dynamic processes, the destruction and re‐construction of the intermolecular HBs bring additional external energy dissipation. Thus, the damping factor (tan δ) and the effective loss peak area (TA, i.e., the area under the tan δ versus temperature curve where tan δ ≥ 0.3) of the hybrids are significantly improved . Because of the importance of the intermolecular HBs, numerous experimental methods, such as infrared spectroscopy , temperature‐dependent infrared spectroscopy , two‐dimensional infrared spectroscopy , and nuclear magnetic resonance , are adopted to verify the existence of the HBs in detail.…”

Section: Introductionmentioning

confidence: 99%

“…Thus, the damping factor (tan δ) and the effective loss peak area (TA, i.e., the area under the tan δ versus temperature curve where tan δ ≥ 0.3) of the hybrids are significantly improved . Because of the importance of the intermolecular HBs, numerous experimental methods, such as infrared spectroscopy , temperature‐dependent infrared spectroscopy , two‐dimensional infrared spectroscopy , and nuclear magnetic resonance , are adopted to verify the existence of the HBs in detail. Moreover, to further reveal the hydrogen‐bonding damping mechanism, molecular dynamics (MD) simulation is adopted to study the HBs between common HPs and polar polymers at the atomic or molecular level .…”

Section: Introductionmentioning

confidence: 99%

“…Because of the importance of the intermolecular HBs, numerous experimental methods, such as infrared spectroscopy , temperature‐dependent infrared spectroscopy , two‐dimensional infrared spectroscopy , and nuclear magnetic resonance , are adopted to verify the existence of the HBs in detail. Moreover, to further reveal the hydrogen‐bonding damping mechanism, molecular dynamics (MD) simulation is adopted to study the HBs between common HPs and polar polymers at the atomic or molecular level . The simulation results show that the number of intermolecular HBs, the value of binding energy, and fractional free volume (FFV) determine the damping properties of the hybrids.…”

Section: Introductionmentioning

confidence: 99%

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Molecular Insights Into Chain Length Effects of Hindered Phenol on the Molecular Interactions and Damping Properties of Polymer‐Based Hybrid Materials

Zhou

et al. 2019

Polymer Engineering & Sci

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For hindered phenol (HP)/polymer‐based hybrid damping materials, the unclear relationship between the structure of HP and the damping properties limits the application of such promising materials. Herein, three kinds of HPs with different chain lengths were synthesized to explore the mechanism. The structures of the HPs were confirmed by nuclear magnetic resonance spectrum, the Fourier Transform Infrared Spectroscopy (FT‐IR), and X‐ray Diffraction (XRD). For further prepared HP/polyurethane hybrids, FT‐IR and XRD were adopted to confirm the hydrogen bonding interactions and micromorphologies. Moreover, molecular dynamics simulation was used to characterize the effects of chain length variation on the inter‐ and intramolecular hydrogen bonds (HBs) and the chain packing of the hybrids in a quantitative manner. Subsequently, combined with the dynamic mechanical analysis, the relationship between the chain length variation and the damping properties was established. The results showed that with the increasing of chain length, the intramolecular HBs between HPs can be prevented, and the loose HP chain within tight polymer matrix can be achieved, which results in a maximum increase of loss factor. While the homogeneity of the chain packing increases with the chain length increasing, which results in a decrease of the temperature range of loss factor ≥ 0.3. POLYM. ENG. SCI., 60:446–454, 2020. © 2019 Society of Plastics Engineers

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Molecular dynamics simulations and microscopic analysis of the damping performance of hindered phenol AO-60/nitrile-butadiene rubber composites

Cited by 48 publications

References 42 publications

Molecular insights into the damping mechanism of poly(vinyl acetate)/hindered phenol hybrids by a combination of experiment and molecular dynamics simulation

Molecular insights into the damping mechanism of poly(vinyl acetate)/hindered phenol hybrids by a combination of experiment and molecular dynamics simulation

Experimental study and molecular dynamics simulation of dynamic properties and interfacial bonding characteristics of graphene/solution-polymerized styrene-butadiene rubber composites

Molecular Insights Into Chain Length Effects of Hindered Phenol on the Molecular Interactions and Damping Properties of Polymer‐Based Hybrid Materials

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