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%.

Effect of acrylonitrile content on compatibility and damping properties of hindered phenol AO-60/nitrile-butadiene rubber composites: molecular dynamics simulation

RSC Advances ◽  
2014 ◽  
Vol 4 (89) ◽  
pp. 48472-48479 ◽  
Author(s):  
Meng Song ◽  
Xiuying Zhao ◽  
Yi Li ◽  
Tung W. Chan ◽  
Liqun Zhang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulation ◽  
Butadiene Rubber ◽  
Damping Properties ◽  
Rubber Composites ◽  
Nitrile Butadiene Rubber ◽  
Hindered Phenol ◽  
Dynamics Simulations

By combining molecular dynamics simulations with experiment, the effect of acrylonitrile content on the compatibility and damping properties were investigated in the AO-60/nitrile-butadiene rubber 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.

scholarly journals Emulsification of Surfactant on Oil Droplets by Molecular Dynamics Simulation

Molecules ◽  
2020 ◽  
Vol 25 (13) ◽  
pp. 3008
Author(s):  
Yaoshuang Cheng ◽  
Shiling Yuan
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Heavy Oil ◽  
Molecular Level ◽  
Sodium Dodecyl ◽  
Mean Square Displacement ◽  
Dynamics Simulation ◽  
Oil Droplets ◽  
Hydration Layer ◽  
Oil Droplet

Heavy oil in crude oil flooding is extremely difficult to extract due to its high viscosity and poor fluidity. In this paper, molecular dynamics simulation was used to study the emulsification behavior of sodium dodecyl sulfonate (SDSn) micelles on heavy oil droplets composed of asphaltenes (ASP) at the molecular level. Some analyzed techniques were used including root mean square displacement, hydrophile-hydrophobic area of an oil droplet, potential of mean force, and the number of hydrogen bonds between oil droplet and water phase. The simulated results showed that the asphaltene with carboxylate groups significantly enhances the hydration layer on the surface of oil droplets, and SDSn molecules can change the strength of the hydration layer around the surface of the oil droplets. The water bridge structure between both polar heads of the surfactant was commonly formed around the hydration layer of the emulsified oil droplet. During the emulsification of heavy oil, the ratio of hydrophilic hydrophobic surface area around an oil droplet is essential. Molecular dynamics method can be considered as a helpful tool for experimental techniques at the molecular level.

Molecular dynamics simulation of microscopic friction mechanisms of amorphous polyethylene

Soft Matter ◽  
2019 ◽  
Vol 15 (43) ◽  
pp. 8827-8839 ◽  
Author(s):  
Shengpeng Zhan ◽  
Haiping Xu ◽  
Haitao Duan ◽  
Lin Pan ◽  
Dan Jia ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Experimental Method ◽  
Molecular Simulation ◽  
Friction And Wear ◽  
Friction Mechanisms ◽  
Dynamics Simulation ◽  
Simulation Technology ◽  
Microscopic Mechanism

Determining the nature of microscopic mechanism of friction and wear by experimental method is a challenge. Molecular simulation technology is an effective method for exploring microscopic friction mechanisms of polymers.

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