Molecular Dynamics Simulation of the Thermomechanical and Tribological Properties of Graphene-Reinforced Natural Rubber Nanocomposites

Wang, Zepeng; Su, Minglong; Duan, Xinwu; Yao, Xiulong; Han, Xiaoying; Song, Junping

doi:10.3390/polym14235056

Cited by 8 publications

(4 citation statements)

References 23 publications

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“…where dN is the number of molecules in the region from r to r + dr away from the central atom, ρ is the global density of the system [72][73][74]. In polymer tribology, RDF is often used to research the force of the interaction between the components of the friction pairs [75][76][77].…”

Section: Radial Distribution Function (Rdf)mentioning

confidence: 99%

Molecular Dynamics Simulation on Polymer Tribology: A Review

Yin,

Wang,

Guo

et al. 2024

Lubricants

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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.

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Section: Radial Distribution Function (Rdf)mentioning

confidence: 99%

Molecular Dynamics Simulation on Polymer Tribology: A Review

Yin,

Wang,

Guo

et al. 2024

Lubricants

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“…Only with 2 wt % rGO/CNT did the TPI nanocomposites show improved mechanical properties (e.g., an increase of 110% modulus at 300% strain), 65% increased thermal conductivity, and 109 times increased electrical conductivity, which leads to a high-performance multifunctional material and enables a range of applications [111]. On the other hand, it is reported that the use of graphene as a reinforcement nanocomposite in NR significantly improves the mechanical properties, such as the elastic modulus, bulk modulus, and shear modulus, in addition to the tribological properties, compared to pure NR [128]. Similarly, using CNT to prepare CNT/NR nanocomposites improves their physical and mechanical properties.…”

Section: Improvements and Applications Of Polyisoprene Rubber And Nat...mentioning

confidence: 99%

Synthetic Polyisoprene Rubber as a Mimic of Natural Rubber: Recent Advances on Synthesis, Nanocomposites, and Applications

Cruz-Morales,

Gutiérrez-Flores,

Zárate-Saldaña

et al. 2023

Polymers

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Up to now, rubber materials have been used in a wide range of applications, from automotive parts to special-design engineering pieces, as well as in the pharmaceutical, food, electronics, and military industries, among others. Since the discovery of the vulcanization of natural rubber (NR) in 1838, the continuous demand for this material has intensified the quest for a synthetic substitute with similar properties. In this regard, synthetic polyisoprene rubber (IR) emerged as an attractive alternative. However, despite the efforts made, some properties of natural rubber have been difficult to match (i.e., superior mechanical properties) due not only to its high content of cis-1,4-polyisoprene but also because its structure is considered a naturally occurring nanocomposite. In this sense, cutting-edge research has proposed the synthesis of nanocomposites with synthetic rubber, obtaining the same properties as natural rubber. This review focuses on the synthesis, structure, and properties of natural and synthetic rubber, with a special interest in the synthesis of IR nanocomposites, giving the reader a comprehensive reference on how to achieve a mimic of NR.

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“…This renders the analysis and research of rubber exceptionally challenging. Nevertheless, this very complexity has increasingly made rubber an important topic of study at the intersection of solid mechanics, material science, and thermodynamics [17]. In finite element analysis, constitutive theories are typically utilized to describe the hyperelastic behavior of rubber materials.…”

Section: Constitutive Model Of Rubber Materialsmentioning

confidence: 99%

Thermodynamic and Sealing Performance Analysis of Reciprocating O-Rings in Hydraulic Cylinders

Tao

2023

IJHT

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In mechanical engineering practice, the service life and sealing performance of equipment are inextricably linked to the performance of O-ring rubber seals. Moreover, thermodynamic factors play a significant role in the performance of these sealing rings, especially in the high-speed reciprocating motion of hydraulic cylinders. Consequently, an integration of thermodynamic factors into the performance analysis of O-rings is necessary. Using a specific type of O-ring in a hydraulic cylinder as an example, the mechanical properties of the rubber material are characterized through the Mooney-Rivlin model determined by the finite element method and experimental methods, thereby deriving material parameters. Concurrently, an analysis was conducted on how thermodynamic factors like temperature changes, heat conduction, and thermal expansion influence sealing performance. Subsequently, a finite element model of the O-ring seal was established, and a simulation analysis was performed on the mechanical and thermodynamic behaviors of the reciprocating O-ring seal in a hydraulic cylinder under varying temperature and pressure conditions. Lastly, the impact of different compression rates, friction coefficients, and working oil pressures on maximum Von Mises stress and contact stress were investigated, thus providing a theoretical basis for the thermodynamic performance analysis and structural optimization design of O-ring rubber seals.

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Molecular Dynamics Simulation of the Thermomechanical and Tribological Properties of Graphene-Reinforced Natural Rubber Nanocomposites

Cited by 8 publications

References 23 publications

Molecular Dynamics Simulation on Polymer Tribology: A Review

Molecular Dynamics Simulation on Polymer Tribology: A Review

Synthetic Polyisoprene Rubber as a Mimic of Natural Rubber: Recent Advances on Synthesis, Nanocomposites, and Applications

Thermodynamic and Sealing Performance Analysis of Reciprocating O-Rings in Hydraulic Cylinders

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