Molecular dynamics study of the mechanical and tribological properties of graphene oxide-reinforced polyamide 66/nitrile butadiene rubber composites

Li, Xinhao; Li, Yun Long; Qian, Cheng; Zhao, Jing; Wang, Shijie

doi:10.1007/s00339-023-06563-8

Cited by 8 publications

(3 citation statements)

References 47 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…properties of the composite at constant CNT content, which is attributed to the polar in teractions between the -CN groups [42]. Similarly, the elastic modulus of polymer/poly mer composites such as Eucommia ulmoides gum (EUG)/natural rubber (NR), polyamide 66 (PA66)/graphene (GE), and polyimide (PI)/lanthana can be calculated with the assis tance of MD simulation [43][44][45]. This is meaningful for the design of novel polymer fric tion materials.…”

Section: Mechanical Propertiesmentioning

confidence: 99%

Molecular Dynamics Simulation on Polymer Tribology: A Review

Yin,

Wang,

Guo

et al. 2024

Lubricants

View full text Add to dashboard Cite

A profound comprehension of friction and wear mechanisms is essential for the design and development of high-performance polymeric materials for tribological application. However, it is difficult to deeply investigate the polymer friction process in situ at the micro/mesoscopic scale by traditional research methods. In recent years, molecular dynamics (MD) simulation, as an emerging research method, has attracted more and more attention in the field of polymer tribology due to its ability to show the physicochemical evolution between the contact interfaces at the atomic scale. Herein, we review the applications of MD in recent studies of polymer tribology and their research focuses (e.g., tribological properties, distribution and conformation of polymer chains, interfacial interaction, frictional heat, and tribochemical reactions) across three perspectives: all-atom MD, reactive MD, and coarse-grained MD. Additionally, we summarize the current challenges encountered by MD simulation in polymer tribology research and present recommendations accordingly, aiming to provide several insights for researchers in related fields.

show abstract

Section: Mechanical Propertiesmentioning

confidence: 99%

Molecular Dynamics Simulation on Polymer Tribology: A Review

Yin,

Wang,

Guo

et al. 2024

Lubricants

View full text Add to dashboard Cite

show abstract

“…The conformation with the lowest molecular potential energy is obtained, which is the most stable conformation. This process is the optimization process and is called energy minimization [19,20]. After optimization, the ester-based molecule undergoes a significant positional change and morphological change.…”

Section: The Effect Of Crystal Surface On the Adsorption Forcementioning

confidence: 99%

A Study on the Adsorption Mechanism and Compactness of the TFS Coating Interfacial Layer

2023

View full text Add to dashboard Cite

Chrome-plated plates, also known as tin-free plates (TFS), are the latest substrates for coating plates. The coating plate cannot be separated from the TFS during the stamping and extension process, and the interface layer of the TFS coating plate cannot produce pores to ensure good corrosion resistance and the appearance of the metal packaging cans. This requires the TFS coating plate interfacial layer to have good adsorption and compactness. In this paper, the molecular simulation model of the interfacial layer interaction of the TFS coating plate was established by using molecular mechanics simulation, Monte Carlo simulation, and molecular dynamics simulation, and the influential rules of chromium oxide crystalline structure, coating functional group type, and coating pressure on the adsorption and compactness of interfacial layer were analyzed and verified by experiments. The results show that the adsorption is stronger when the surface of the TFS is a chromium oxide (110) crystalline surface and contains hydroxide ions. The adsorption of polyester polyurethane coating and polyether polyurethane coating for and the adsorption of polyester polyurethane coating functional groups is stronger than polyether functional groups, and the adsorption of other functional groups is ranked by the same method. The interfacial layer compactness increases with an increase in coating pressure. For this experimental sample, the value of the film pressure sensor is 18,940 g when meeting the requirements of adsorption and compactness of the interfacial layer of the TFS coating plate, which can be extended for other coating plates.

show abstract

“…To further improve the mechanical and frictional properties of NBR and meet the requirements of various components, various fillers are used to modify NBR composites. Various reinforcing or lubricating fillers such as graphene, alumina, silica, and carbon black improve the mechanical and frictional properties of the composites to varying degrees [5][6][7][8][9]. It is important to effectively predict the frictional properties of NBR composites and develop suitable composites.…”

Section: Introductionmentioning

confidence: 99%

Multi-scale Friction Simulation of Carbon Nanotube-Reinforced Nitrile Butadiene Rubber Composites Based on Molecular Dynamics and Finite Element Analysis

Liang¹,

Shuai²,

Yang³

2023

Preprint

View full text Add to dashboard Cite

Nitrile butadiene rubber (NBR) and its various composites are extensively studied as matrix materials for oil-free lubricated mechanical friction surfaces. While numerous macroscopic friction experiments can compare the frictional performance of different NBR composites, the complex material preparation and low experimental efficiency pose challenges. Nanoscale molecular dynamics (MD) simulations can help develop materials with improved friction properties, but they cannot directly provide the friction coefficients of actual macroscopic friction surfaces. Therefore, it is important to integrate the advantages of macroscopic and nanoscale friction studies and perform a synergistic analysis to modify the friction properties of composite materials. In this study, a multi-scale approach is proposed to simulate the frictional characteristics of carbon nanotube (CNT)-reinforced NBR by combining the MD friction simulation， micromechanical bridging model, and macroscopic finite element analysis (FEA) methods. The results of the multi-scale friction simulation of copper (Cu)-CNT/NBR composites show that the addition of CNTs significantly improves the frictional properties of NBR, and the extent of the improvement is related to the mass fraction of CNTs. As the mass fraction of CNTs increases (0%, 1.25%, 2.5%, 5%), the coefficient of friction decreases from 0.50 to 0.38. The results are validated by ring-block friction experiments at the same scale as the simulations.

show abstract

Molecular dynamics study of the mechanical and tribological properties of graphene oxide-reinforced polyamide 66/nitrile butadiene rubber composites

Cited by 8 publications

References 47 publications

Molecular Dynamics Simulation on Polymer Tribology: A Review

Molecular Dynamics Simulation on Polymer Tribology: A Review

A Study on the Adsorption Mechanism and Compactness of the TFS Coating Interfacial Layer

Multi-scale Friction Simulation of Carbon Nanotube-Reinforced Nitrile Butadiene Rubber Composites Based on Molecular Dynamics and Finite Element Analysis

Contact Info

Product

Resources

About