Effects of chain polarity of hindered phenol on the damping properties of polymer-based hybrid materials: insights into the molecular mechanism

2020 ◽  
Vol 40 (5) ◽  
pp. 394-402
Author(s):  
Qiaoman Hu ◽  
Junhui Wang ◽  
Kangming Xu ◽  
Hongdi Zhou ◽  
Yue Huang ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Mechanical Analysis ◽  
Dynamics Simulation ◽  
Damping Properties ◽  
Structure Variation ◽  
Hydrogen Bonding Interactions ◽  
Ft Ir ◽  
Hindered Phenol ◽  
Damping Materials ◽  
The Relationship

AbstractFor hindered phenol (HP)/polymer-based hybrid damping materials, the damping properties are greatly affected by the structure variation of HPs. However, the unclear relationship between them limits the exploitation of such promising materials. Therefore, three HPs with different chain polarity were synthesized to explore the relationship in this paper. The structures of the HPs were firstly confirmed by Nuclear Magnetic Resonance Spectrum, Fourier Transform Infrared Spectroscopy (FT-IR) and X-ray Diffraction (XRD). For further prepared HP/polyurethane hybrids, FT-IR and XRD were also adopted to confirm the hydrogen bonding interactions and micromorphologies. And, Molecular dynamics simulation was further used to characterize the effects of polarity variation on the hydrogen bonding interactions and chain packing of the hybrids in a quantitative manner. Then, combined with dynamic mechanical analysis, the relationship between the chain polarity variation of the hindered phenols and the damping properties was established.

scholarly journals Towards a Stable and High-Performance Hindered Phenol/Polymer-Based Damping Material Through Structure Optimization and Damping Mechanism Revelation

Polymers ◽  
2019 ◽  
Vol 11 (5) ◽  
pp. 884 ◽  
Author(s):  
Kangming Xu ◽  
Qiaoman Hu ◽  
Junhui Wang ◽  
Hongdi Zhou ◽  
Jinlei Chen
Keyword(s):  
High Performance ◽  
Amorphous State ◽  
Structure Optimization ◽  
Mechanical Analysis ◽  
Dynamics Simulation ◽  
Chain Packing ◽  
Damping Material ◽  
Ft Ir ◽  
Hindered Phenol ◽  
Damping Materials

Although hindered phenol/polymer-based hybrid damping materials, with excellent damping performance, attract more and more attention, the poor stability of hindered phenol limits the application of such promising materials. To solve this problem, a linear hindered phenol with amorphous state and low polarity was synthesized and related polyurethane-based hybrid materials were prepared in this study. The structure and state of the hindered phenol were confirmed by nuclear magnetic resonance spectrum, Fourier transform infrared spectroscopy (FT-IR) and X-ray diffraction (XRD). The existence of intermolecular hydrogen bonds (HBs) between hindered phenol and polyurethane was confirmed by FT-IR, and the amorphous state of the hybrids was confirmed by XRD. Moreover, by a combination of molecular dynamics simulation and dynamic mechanical analysis, the relationship between the structure optimization of the hindered phenol and the high damping performance of the hybrids was quantitatively revealed. By constructing the synthetic hindered phenol, the intramolecular HBs between hindered phenols were restricted, while the strength and concentration of the intermolecular HBs increased by increasing the amount of hindered phenol. Thus, intermolecular interactions were enhanced, which lead to the compact chain packing of polyurethane, extended chain packing of hindered phenol, and good dispersion of hindered phenol in polyurethane. Therefore, the stability of the hindered phenol and the damping properties of the hybrids were both improved. The experiment results are expected to provide some useful information for the design and fabrication of high-performance polymeric damping materials.

A Molecular Dynamics Simulation Study on the Relationship between Hydrogen Bond and Damping Properties of AO-70/NBR Composites

2017 ◽  
Vol 748 ◽  
pp. 29-34 ◽  
Author(s):  
Jing Zhu ◽  
Xiu Ying Zhao ◽  
Meng Song ◽  
Yue Han ◽  
Li Liu ◽  
...  
Keyword(s):  
Md Simulation ◽  
Type A ◽  
Dynamics Simulation ◽  
Butadiene Rubber ◽  
Damping Properties ◽  
Type B ◽  
Fractional Free Volume ◽  
Type C ◽  
Hindered Phenol ◽  
The Relationship

This work was try to study the number and types of hydrogen bonds (H-bonds) formed in hindered phenol AO-70/nitrile butadiene rubber (NBR) composites and their contributions to the damping properties by molecular dynamic (MD) simulation and experimental methods. MD simulation results showed that there were four types of H-bonds, namely, type A (AO-70) –OH...NC– (NBR) H-bonds in AO-70/NBR composites, type B (AO-70) –OH...O=C– (AO-70) H-bonds, type C (AO-70) –OH...OH–(AO-70) and D (AO-70) –OH...O–C– (AO-70) H-bonds, what's more, type A and type B H-Bonds formed more easily than others. Fourier transform infrared spectroscopy (FTIR) confirmed the existence of H-bonds. Meanwhile, the AO-70/NBR composites with AO-70 content of 109 phr had the largest number of H-bonds, smallest fractional free volume (FFV) and resulting in the optimistic damping performance of the composites.

scholarly journals Designing a Polymer-Based Hybrid with Simultaneously Improved Mechanical and Damping Properties via a Multilayer Structure Construction: Structure Evolution and a Damping Mechanism

Polymers ◽  
2020 ◽  
Vol 12 (2) ◽  
pp. 446 ◽  
Author(s):  
Kangming Xu ◽  
Qiaoman Hu ◽  
Hong Wu ◽  
Shaoyun Guo ◽  
Fengshun Zhang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Polyvinyl Acetate ◽  
Mechanical Analysis ◽  
Dynamics Simulation ◽  
Structure Evolution ◽  
Damping Properties ◽  
Range Limit ◽  
Chain Packing ◽  
Hindered Phenol

Though hindered phenol/polymer-based hybrid damping materials, with an excellent loss factor, attract more and more attention, the significantly decreased mechanical property and the narrow damping temperature range limit the application of such promising materials. To solve the problems, a polyurethane (hindered phenol)/polyvinyl acetate multilayer system with varied layer numbers was prepared in this study. The multilayer microstructures were first verified through the scanning electron microscopy. A subsequent molecular dynamics simulation revealed the promoted diffusion of polyurethane (hindered phenol) and polyvinyl acetate layers, the compact chain packing of the polyurethane (hindered phenol) layer, the extended chain packing of the polyvinyl acetate layer, the intermolecular hydrogen bonds among the three components and the enhanced interface interactions between the two layers in a quantitative manner. Further the mechanical and dynamic mechanical analysis detected the successful preparation of the multilayer hybrids with simultaneously improved mechanical and damping properties. Then, by a combination of molecular dynamics simulation and experiment, the relationship between the structure evolution and the properties of the multilayer hybrids was established, which was expected to have some guiding significance for industrial production.

Study on the Relationship between the Hydrogen Bond and Damping Properties of Nitrile-Butadiene Rubber/Hindered Phenol Composites by Molecular Dynamics Simulation

2011 ◽  
Vol 410 ◽  
pp. 313-316 ◽  
Author(s):  
Tao Hu ◽  
Qiao Bo ◽  
Xiu Ying Zhao ◽  
Si Zhu Wu
Keyword(s):  
Hydrogen Bonds ◽  
Point Of View ◽  
Polymer Chains ◽  
Dynamics Simulation ◽  
Butadiene Rubber ◽  
Damping Properties ◽  
Fractional Free Volume ◽  
Nitrile Butadiene Rubber ◽  
Hindered Phenol ◽  
The Relationship

This work was try to study the relationship between the damping properties and the hydrogen bonds, fractional free volumes of nitrile-butadiene rubber (NBR)/hindered phenol (AO-80) composites from the microstructural point of view by combining the experimental and molecular simulation studies. The results indicated that the hydrogen bonds (HBs) were formed between AO-80 small molecules and NBR polymer chains. According to simulation results, because of the formed strongest HBs, highest binding energy and the smallest fractional free volume in the NBR/AO-80 composites with the blending ratio of 100/68, it contributed the maximum loss factor and highest modulus. It concluded that there was a suitable proportion of rubber blended with small hindered phenol molecules in the design of damping materials.

Molecular-level insight of hindered phenol AO-70/nitrile-butadiene rubber damping composites through a combination of a molecular dynamics simulation and experimental method

RSC Advances ◽  
2016 ◽  
Vol 6 (89) ◽  
pp. 85994-86005 ◽  
Author(s):  
Xiuying Zhao ◽  
Geng Zhang ◽  
Feng Lu ◽  
Liqun Zhang ◽  
Sizhu Wu
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Experimental Method ◽  
Molecular Level ◽  
Dynamics Simulation ◽  
Butadiene Rubber ◽  
Damping Properties ◽  
Nitrile Butadiene Rubber ◽  
Hindered Phenol

The damping properties of AO-70/NBR composites get a noteworthy increase with the introduction of AO-70—max tan δincreased by 66.9%.

Preparation and intermolecular interaction of bio-based elastomer/hindered phenol hybrid with tunable damping properties

2015 ◽  
Vol 87 (8) ◽  
pp. 767-777 ◽  
Author(s):  
Xinxin Zhou ◽  
Lesi Cai ◽  
Weiwei Lei ◽  
He Qiao ◽  
Chaohao Liu ◽  
...  
Keyword(s):  
Intermolecular Interactions ◽  
Room Temperature ◽  
Damping Properties ◽  
Preparation Stage ◽  
Single Transition ◽  
Microstructure Morphology ◽  
Hindered Phenol ◽  
Tan Δ ◽  
Damping Materials ◽  
Vulcanization Process

AbstractIn this research, crosslinked hybrids of a newly invented bio-based elastomer poly(di-isoamyl itaconate-co-isoprene) (PDII) and 3,9-bis[1,1-dimethyl-2{β-(3-tert-butyl-4-hydroxy-5-methylphenyl)propionyloxy}ethyl]-2,4,8,10-tetraoxaspiro[5,5]-undecane (AO-80) were designed and prepared by the mechanical kneading of the PDII/AO-80 hybrids at a temperature higher than the melting point of AO-80, followed by the crosslinking of PDII during the subsequent hot-pressing/vulcanization process. The microstructure, morphology, and mechanical properties of the hybrids were systematically investigated in each preparation stage by using DSC, FTIR, XRD, SEM, DMTA, and tensile testing. Part of the AO-80 molecules formed an AO-80-rich phase, but most of them dissolved in the PDII to form a very fine dispersion in amorphous form. The results of FTIR and DSC indicated that strong intermolecular interactions were formed between the PDII and the AO-80 molecules. Each PDII/AO-80 crosslinked hybrid showed a single transition with a higher glass transition temperature and significantly higher loss value (tan δ) than the neat PDII because of intermolecular interactions between the PDII and the AO-80 molecules. For instance, tan δ of PDII/AO-80 consisting of 100 phr AO-80 achieved 2.6 times as neat PDII. The PDII/AO-80 crosslinked hybrids with applicability at room temperature are potential bio-based damping materials for the future.

scholarly journals The Effect of Deuteration on the H2 Receptor Histamine Binding Profile: A Computational Insight into Modified Hydrogen Bonding Interactions

Molecules ◽  
2020 ◽  
Vol 25 (24) ◽  
pp. 6017
Author(s):  
Lucija Hok ◽  
Janez Mavri ◽  
Robert Vianello
Keyword(s):  
Hydrogen Bonding ◽  
Binding Energy ◽  
Binding Free Energy ◽  
Receptor Activation ◽  
Dynamics Simulation ◽  
Computational Techniques ◽  
Aqueous Environment ◽  
Total Binding Energy ◽  
H2 Receptor ◽  
Hydrogen Bonding Interactions

We used a range of computational techniques to reveal an increased histamine affinity for its H2 receptor upon deuteration, which was interpreted through altered hydrogen bonding interactions within the receptor and the aqueous environment preceding the binding. Molecular docking identified the area between third and fifth transmembrane α-helices as the likely binding pocket for several histamine poses, with the most favorable binding energy of −7.4 kcal mol−1 closely matching the experimental value of −5.9 kcal mol−1. The subsequent molecular dynamics simulation and MM-GBSA analysis recognized Asp98 as the most dominant residue, accounting for 40% of the total binding energy, established through a persistent hydrogen bonding with the histamine −NH3+ group, the latter further held in place through the N–H∙∙∙O hydrogen bonding with Tyr250. Unlike earlier literature proposals, the important role of Thr190 is not evident in hydrogen bonds through its −OH group, but rather in the C–H∙∙∙π contacts with the imidazole ring, while its former moiety is constantly engaged in the hydrogen bonding with Asp186. Lastly, quantum-chemical calculations within the receptor cluster model and utilizing the empirical quantization of the ionizable X–H bonds (X = N, O, S), supported the deuteration-induced affinity increase, with the calculated difference in the binding free energy of −0.85 kcal mol−1, being in excellent agreement with an experimental value of −0.75 kcal mol−1, thus confirming the relevance of hydrogen bonding for the H2 receptor activation.

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