Molecular Dynamics Study on the Tribological Properties of Phosphorene/Polyethylene Composites

Peng, Yong; Li, Jiahao; Tang, Xianqiong; Yang, Wei; Chen, Xuanzhen; Fan, Chaojie; Wang, Kui

doi:10.3390/coatings9050342

Cited by 7 publications

(5 citation statements)

References 40 publications

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“…The optical and electronic properties of these novel 2D systems were also explored in the several recent theoretical works [23][24][25][26][27][28][29][30][31][32]. In general, theoretical studies offer unique tools to investigate the material properties of 2D based materials [33][34][35][36][37][38][39]. We would like to note that the hydrogen fuel yields one of the highest energy densities among all fuels, and therefore the production of this gas through the employment of the solar water splitting methods has gained remarkable attention to address greenhouse environmental issues.…”

Section: Introductionmentioning

confidence: 99%

Two-Dimensional SiP, SiAs, GeP and GeAs as Promising Candidates for Photocatalytic Applications

et al. 2019

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Group IV–V-type layered materials, such as SiP, SiAs, GeP and GeAs, are among the most attractive two-dimensional (2D) materials that exhibit anisotropic mechanical, optical and transport properties. In this short communication, we conducted density functional theory simulations to explore the prospect of SiP, SiAs, GeP and GeAs nanosheets for the water-splitting application. The semiconducting gaps of stress-free SiP, SiAs, GeP and GeAs monolayers were estimated to be 2.59, 2.34, 2.30 and 2.07 eV, respectively, which are within the desirable ranges for the water splitting. Moreover, all the considered nanomaterials were found to yield optical absorption in the visible spectrum, which is a critical feature for the employment in the solar water splitting systems. Our results furthermore confirm that the valence and conduction band edge positions in SiP, SiAs, GeP and GeAs monolayers also satisfy the requirements for the water splitting. Our results highlight the promising photocatalytic characteristics of SiP, SiAs, GeP and GeAs nanosheets for the application in solar water splitting and design of advanced hydrogen fuel cells.

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Section: Introductionmentioning

confidence: 99%

Two-Dimensional SiP, SiAs, GeP and GeAs as Promising Candidates for Photocatalytic Applications

et al. 2019

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“…Temperature Variation Friction typically induces an increase in temperature between the contacting interfaces. This results in localized softening of the polymer material, which weakens its tribological properties [87][88][89]. Wu et al investigated the heat generation and temperature distribution at the heterogeneous interface during the Ni/PE friction process.…”

Section: Velocity Distributionmentioning

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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“…The interactions between the human and the second−class seat were analyzed in LS−DYNA using a penalty−based contact method. In this case, the penetration of the component surfaces into each other is resisted by a linear spring force [39].…”

Section: Construction and Validation Of Seat-human Finite Element Modelmentioning

confidence: 99%

Comfort Assessment and Optimization Based on FE Simulation for High-Speed Train Seats: Comparison with Different Design Parameters

et al. 2022

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Nowadays, riding comfort is more significant than before for evaluating the quality of high–speed railways and sitting is the most common posture for its passengers. This study aimed to analyze and optimize the pressure distribution and sitting comfort of second–class seats with different design parameters. Firstly, 21 pressure features were calculated after the field sitting tests conducted on a CRH Train. The subjective comfort was quantified as a linear combination of 6 pressure features in 21, which were selected using stepwise regression analysis (R2 = 0.684). A seat-human finite element model was established using THUMS for a human body and MAT_57 for the seat foam. Finally, this study analyzed the effects of foam and seat angles on interface pressure distribution and comfort ratings. The set of design parameters with the highest comfort was selected from 12 free combinations. The results show that the seat foam with less stiffness may not improve sitting comfort due to the asymmetry of the seat frame. Moreover, appropriately increasing the stiffness of the cushion and backrest will not lead to a decrease in subjective feelings and the pressure distribution becomes more reasonable as the inclination angle increases within 10 degrees. The final optimization increases the computational comfort of the seat-human model by 6.5 in a −50 to 50 scale.

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Molecular Dynamics Study on the Tribological Properties of Phosphorene/Polyethylene Composites

Cited by 7 publications

References 40 publications

Two-Dimensional SiP, SiAs, GeP and GeAs as Promising Candidates for Photocatalytic Applications

Two-Dimensional SiP, SiAs, GeP and GeAs as Promising Candidates for Photocatalytic Applications

Molecular Dynamics Simulation on Polymer Tribology: A Review

Comfort Assessment and Optimization Based on FE Simulation for High-Speed Train Seats: Comparison with Different Design Parameters

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