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High-Throughput Molecular Dynamics Calculations and Machine Learning Prediction of the Adsorption Properties of Ammonium Phosphate Esters on Metal Surfaces 金属表面磷酸铵酯吸附性能的高通量分子动力学计算和机器学习预测
IF 1.8 4区 工程技术 Q3 ENGINEERING, CHEMICAL Pub Date : 2025-03-30 DOI: 10.1002/ls.1752
Fengqi Fan, Xinran Geng, Kang Zhou, Hai Yu, Chaoliang Wei, Huiying Lv

In this study, we employed high-throughput all-atom molecular dynamics simulations to calculate the adsorption properties of various carbon chain lengths and branching forms of phosphate ester anions on metal surfaces. Two layers of high-throughput concurrent parallel algorithms were applied in the calculations. The results indicate that both chain length and branching forms influence the magnitude of the adsorption free energy. Longer carbon chains result in larger adsorption free energy, while more complex branching forms lead to smaller adsorption free energy. The analysis suggests that chain length and branching complexity have dual effects. As the carbon chain length increases, on the one hand, more adsorption sites between the molecule and the metal substrate are created, thereby increasing the adsorption free energy. On the other hand, more chemical bonds exist between adsorption sites, enhancing the pulling forces between atoms and reducing the adsorption effect. Furthermore, we employed a machine learning approach to establish a quantitative relationship between descriptors of phosphate ester anions and adsorption free energy. This work offers a universal high-throughput computational approach and machine learning prediction strategy for the molecular dynamics calculations of the adsorption properties of organic molecules on metal surfaces.

在这项研究中,我们采用高通量全原子分子动力学模拟来计算不同碳链长度和分支形式的磷酸酯阴离子在金属表面的吸附性能。计算中采用了两层高吞吐量并发并行算法。结果表明,链长和支链形式都影响吸附自由能的大小。碳链越长,吸附自由能越大,而分支形式越复杂,吸附自由能越小。分析表明,链长和分支复杂性具有双重影响。随着碳链长度的增加,一方面分子与金属底物之间产生了更多的吸附位点,从而增加了吸附自由能。另一方面,吸附位点之间存在更多的化学键,增强了原子间的拉力,降低了吸附效果。此外,我们采用机器学习方法建立了磷酸酯阴离子描述符与吸附自由能之间的定量关系。本研究为有机分子在金属表面吸附特性的分子动力学计算提供了一种通用的高通量计算方法和机器学习预测策略。
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引用次数: 0
Wear Condition Evolution of Cylinder Liner-Piston Ring on the Two-Stroke Marine Diesel Engine Through Long-Term Monitoring and Analysis of Cylinder Oil 二冲程船用柴油机缸套-活塞环磨损状况演变研究
IF 1.8 4区 工程技术 Q3 ENGINEERING, CHEMICAL Pub Date : 2025-03-13 DOI: 10.1002/ls.1748
Yicong Xu, Zhiwei Guo, Xiang Rao, Huabin Yin, Shaoli Jiang, Mingding Wu, Liwei Zhou, Chengqing Yuan

In recent years, stringent policies on low-sulfur fuel oil (LSFO) usage in the shipping industry have raised concerns regarding the reliability of two-stroke marine engines. This study conducts a longitudinal investigation of the main engine on a wood-pulp carrier fuelled with LSFO, aiming to underlying causes of cylinder wear and develop solutions. Throughout an operation period of roughly 2500 h, drain oil was sampled with the following characteristics evaluated: viscosity, basicity, moisture contents, ferrography and compound containment, as well as the concentration of trace elements, seeking to monitor the wear and lubrication status of a two-stroke marine engine. The comparative analysis of representative lubricant samples revealed that the severity of cylinder wear intensifies with engine operation when using LSFO, transitioning from rubbing wear to fatigue, cutting and sliding wear, with the corrosion-induced wear being prevalent even during the early stage of the engine lifecycle. Meanwhile, intermittent replacement of high alkalinity cylinder oil has been proven an effective solution for improving cleanliness, mitigating cylinder wear and lubricant degradation. Viscosity and basicity with high sensitivity can serve as control parameters to determine the necessity of oil replacement. To prevent the generation of severe corrosive wear, intervals for oil replacement are advised to exceed no more than 500 h.

近年来,航运业对低硫燃料油(LSFO)使用的严格政策引起了人们对二冲程船用发动机可靠性的担忧。本研究对以低硫燃油为燃料的木浆运输船的主机进行了纵向调查,旨在找出汽缸磨损的根本原因并制定解决方案。在大约2500小时的作业期间,对润滑油进行了采样,并评估了以下特性:粘度、碱度、水分含量、铁谱、化合物含量以及微量元素的浓度,以监测二冲程船用发动机的磨损和润滑状况。通过对代表性润滑油样品的对比分析发现,使用低硫油时,气缸磨损的严重程度随着发动机的运行而加剧,从摩擦磨损过渡到疲劳、切削和滑动磨损,即使在发动机生命周期的早期阶段,腐蚀引起的磨损也很普遍。同时,间歇性更换高碱度气缸油已被证明是提高清洁度,减轻气缸磨损和润滑油降解的有效解决方案。具有高灵敏度的粘度和碱度可作为确定是否需要更换机油的控制参数。为防止产生严重的腐蚀性磨损,建议每次更换机油的时间间隔不超过500h。
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引用次数: 0
Improved Oxidation Stability of 1,3-Diketone Superlubricity Fluid Using a Butylated Hydroxytoluene Additive 使用丁基羟基甲苯添加剂改善1,3-二酮超润滑液的氧化稳定性
IF 1.8 4区 工程技术 Q3 ENGINEERING, CHEMICAL Pub Date : 2025-02-19 DOI: 10.1002/ls.1747
Yan Yang, Jingfu Chen, Tobias Amann, Chengqing Yuan, Ke Li

As an oil-based superlubricity material on steel surfaces, 1,3-diketone fluid is promising for the friction reduction of mechanical devices. However, the unsaturation of its molecular structure would potentially cause the oxidation problem in industrial applications. In this study, the oxidation mechanism of diketone fluid 1-(4-ethyl phenyl) nonane-1,3-dione (EPND) was discovered through the accelerated oxidation experiment in an oven. By doping butylated hydroxytoluene (BHT) anti-oxidation additive at an optimal concentration of 0.5%, both the oxidation onset temperature (OOT) and oxidation induction time (OIT) of EPND could be enhanced to a comparable level of 4121 commercial oil, which is a fully-formulated lubricant with a similar viscosity to EPND. Moreover, the friction test verified that the incorporated BHT additive induced negligible influence on the superlubricity performance of EPND. The result of this study is helpful for improving the weakness of the diketone superlubricity system and promotes a further step in its practical applications.

1,3-二酮流体作为一种基于油基的钢表面超润滑材料,在机械设备的减摩方面具有广阔的应用前景。然而,其分子结构的不饱和在工业应用中可能会引起氧化问题。本研究通过烘箱加速氧化实验,发现了二酮流体1-(4-乙基苯基)壬烷-1,3-二酮(EPND)的氧化机理。以0.5%的最佳浓度添加丁基羟基甲苯(BHT)抗氧化添加剂,可将EPND的氧化起始温度(OOT)和氧化诱导时间(OIT)提高到与4121商品油相当的水平,这是一种与EPND粘度相近的全配方润滑油。此外,摩擦试验验证了加入BHT添加剂对EPND超润滑性能的影响可以忽略不计。研究结果有助于改善二酮类超润滑体系的不足,促进其实际应用的进一步发展。
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引用次数: 0
Lubrication Characteristics of Tilting Oil Pad Hydrostatic Thrust Bearing Applied to a Heavy CNC Machine Under Eccentric Load Conditions 偏心载荷下大型数控机床倾斜油垫静压推力轴承的润滑特性
IF 1.8 4区 工程技术 Q3 ENGINEERING, CHEMICAL Pub Date : 2025-02-17 DOI: 10.1002/ls.1749
Xiaodong Yu, Xianghui Wu, Xiuli Meng, Wenzhuo Qiao, Yankun Sun, Wenjie Ma, Ruichao Li, Ruichun Dai, Wentao Jia, Jianhua Jiao, Junfeng Wang, Hui Jiang

When the hydrostatic thrust bearing is machining parts, the machined parts are easily disturbed by external factors and deviate from the centre of the workbench so that the hydrostatic thrust bearing is in the state of eccentric load. In order to explore the lubrication characteristics of hydrostatic thrust bearings under eccentric load conditions, the hydrostatic thrust bearing with 12 tilting oil pads is taken as the research object in this paper. Based on the tribology principle and lubrication theory, the flow equation, load capacity equation and oil film thickness equation of double rectangular oil cavity are derived from the working and structural parameters of hydrostatic thrust bearing. The matching relationship between load and oil film thickness is obtained. The effects of rotational speed, load, and offset distance on the oil film pressure field and temperature field are studied. The experimental platform of hydrostatic thrust bearing is built to verify the correctness of the simulation method of the oil film temperature field and pressure field.

静压止推轴承在加工零件时,被加工零件容易受到外界因素的干扰而偏离工作台中心,使静压止推轴承处于偏心载荷状态。为了探讨偏心载荷条件下静压止推轴承的润滑特性,本文以具有12个可倾油垫的静压止推轴承为研究对象。基于摩擦学原理和润滑理论,从静压推力轴承的工作参数和结构参数出发,导出了双矩形油腔的流量方程、承载能力方程和油膜厚度方程。得到了载荷与油膜厚度的匹配关系。研究了转速、负载和偏置距离对油膜压力场和温度场的影响。建立了静压推力轴承实验平台,验证了油膜温度场和压力场仿真方法的正确性。
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引用次数: 0
Artificial Intelligence–Based Characterisation of Eco-Friendly TiO2-Based Nanofluid Blended With Moringa oleifera Oil 基于人工智能的环保二氧化钛基辣木油纳米流体的表征
IF 1.8 4区 工程技术 Q3 ENGINEERING, CHEMICAL Pub Date : 2025-01-10 DOI: 10.1002/ls.1733
Rubalya Valantina S., Ghousiya Begum K., Amsavahini S., Janani S., Monisha G.

Characterisation of eco-friendly biodegradable lubricant is a significant investigation in the replacement of the toxic mineral/synthetic oil that creates a negative impact on health. In this study, the nanoparticle titanium dioxide (TiO2) was synthesised by the coprecipitate method and dispersed in the palm oil blended with Moringa oleifera seed oil (enriched palm oil-EPO) to prepare a biodegradable lubricant. Structural and compositional analysis of TiO2 nanoparticles was carried out using scanning electron microscope (SEM), X-ray diffraction (XRD) and Fourier transform infrared spectroscopy analysis (FTIR). The biodegradable lubricant nature of TiO2 dispersed at different volume fractions in EPO was investigated by varying viscosity and density with temperature (30°C–60°C), and the Brownian motion of the particle in the oil was studied through the diffusion constant, diffusion time and Brownian velocity. The biodegradable lubricant nature of TiO2 has been analysed using machine learning (ML) techniques that categorise the lubricant nature of the blended oil.

环保型可生物降解润滑油的表征是替代对健康产生负面影响的有毒矿物/合成油的一项重要研究。本研究采用共沉淀法合成纳米二氧化钛(TiO2),并将其分散在与辣木籽油(浓缩棕榈油epo)混合的棕榈油中,制备可生物降解的润滑剂。采用扫描电镜(SEM)、x射线衍射(XRD)和傅里叶变换红外光谱(FTIR)对TiO2纳米颗粒进行了结构和成分分析。通过改变粘度和密度随温度(30℃- 60℃)的变化,研究了分散在EPO中不同体积分数的TiO2的可生物降解润滑剂性质,并通过扩散常数、扩散时间和布朗速度研究了颗粒在油中的布朗运动。使用机器学习(ML)技术对混合油的润滑油性质进行分类,分析了TiO2的可生物降解润滑剂性质。
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引用次数: 0
Influence of Lubrication Viscosity on Dynamic Characteristics of Full-Ceramic Bearings 润滑粘度对全陶瓷轴承动态特性的影响
IF 1.8 4区 工程技术 Q3 ENGINEERING, CHEMICAL Pub Date : 2025-01-03 DOI: 10.1002/ls.1738
Zhan Wang, Zhenpeng Liu, Zinan Wang, Peng Zhou, Shiyu Xing

Full-ceramic bearings possess numerous exceptional attributes, such as enhanced rigidity and superior resistance to wear. Nevertheless, full-ceramic bearings consistently encounter elevated temperatures for extended periods of high-speed operation, which easily affect the processing performance of the equipment. Lubrication viscosity has a significant effect on bearing heat generation, so it is meaningful to approach the effect of lubrication viscosity with respect to the dynamics of full-ceramic bearings. Full-ceramic angular contact ball bearings are treated as research objects to analyse their optimal working condition in this article. A coupled fluid–solid simulation model is constructed for analysis of the fluid and solid in the bearing cavity. First, at the conditions of different lubricant viscosity, the oil volume distribution, temperature field distribution in the bearing cavity is analysed. Then, the vibration characteristics of the inner ring is examined by constructing a dynamic model of the inner ring. Meanwhile, temperature and vibration variation of full-ceramic bearings are verified through experiments under different rotational speeds. The results show that the lubricant volume distribution inside the bearing cavity is nonuniformly distributed, which the lubricant is mainly located in the outer ring groove position. Moreover, elevating the lubricant viscosity within a certain range promotes the enhancement of bearing lubrication properties. The maximum error of the bearing temperature between the simulation results and the experiment is 7.592%. Ultimately, the simulation analysis is validated through experiments, and it provides a theoretical foundation for selecting optimal parameters for the oil–air lubrication of full-ceramic bearing.

全陶瓷轴承具有许多优异的特性,如更高的刚性和出色的耐磨性。然而,全陶瓷轴承在长时间高速运转时会持续遇到高温,这很容易影响设备的加工性能。润滑粘度对轴承发热有很大影响,因此,研究润滑粘度对全陶瓷轴承动态性能的影响很有意义。本文将全陶瓷角接触球轴承作为研究对象,分析其最佳工作状态。本文建立了一个流固耦合仿真模型,用于分析轴承腔内的流体和固体。首先,在不同润滑油粘度条件下,分析了轴承内腔的油量分布、温度场分布。然后,通过构建内圈的动态模型来研究内圈的振动特性。同时,通过实验验证了全陶瓷轴承在不同转速下的温度和振动变化。结果表明,轴承腔内的润滑剂体积分布不均匀,润滑剂主要位于外圈沟槽位置。此外,在一定范围内提高润滑剂粘度可促进轴承润滑性能的提高。模拟结果与实验结果之间轴承温度的最大误差为 7.592%。最终,模拟分析结果通过实验得到了验证,为全陶瓷轴承油气润滑最佳参数的选择提供了理论依据。
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引用次数: 0
Lubrication Performance and Wear Mechanism of Double-Circular-Arc Spiral Bevel Gears for Nutation Drive in Mixed Lubrication 混合润滑下双圆弧螺旋锥齿轮的润滑性能及磨损机理
IF 1.8 4区 工程技术 Q3 ENGINEERING, CHEMICAL Pub Date : 2024-12-19 DOI: 10.1002/ls.1737
Bin Lin, Ling Pan, Jiating Tang, Shiyang Tan, Jun Zhang

A thermal elastohydrodynamic lubrication model is combined with a wear model under mixed lubrication to investigate the lubrication performance and wear characteristics of double-circular-arc spiral bevel gears for nutation drive. Moreover, the effects of operating conditions on the characteristic parameters of the film are analysed under the mixed lubrication point-contact conditions. Furthermore, the characteristics of gears in terms of friction coefficient and wear depth are discussed. According to the results, the performance of lubrication and wear during the mutual meshing of the convex tooth surface of the external bevel gear and the concave tooth surface of the inner bevel gear is better than that during the mutual meshing of the other pair of tooth surfaces. The minimum film thickness of the whole meshing process occurs near the inner of the bevel gear due to the joint action of the load and the end edge effect. Moreover, an increase in torque at a certain rotational speed is favourable to the lubrication performance of the meshing process. The wear depth in the double-circular-arc spiral bevel gears' meshing process is heavily influenced by the roughness of the tooth surface.

将热弹流润滑模型与混合润滑下的磨损模型相结合,研究了双圆弧螺旋锥齿轮的润滑性能和磨损特性。在点接触混合润滑条件下,分析了工况对膜特性参数的影响。进一步讨论了齿轮在摩擦系数和磨损深度方面的特性。结果表明,外锥齿轮凸齿面与内锥齿轮凹齿面相互啮合时的润滑磨损性能优于其他一对齿面相互啮合时的润滑磨损性能。由于载荷和端缘效应的共同作用,整个啮合过程的最小油膜厚度出现在锥齿轮内侧附近。此外,在一定转速下增加转矩有利于啮合过程的润滑性能。双圆弧螺旋锥齿轮啮合过程中的磨损深度受齿面粗糙度的影响很大。
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引用次数: 0
Wear Simulations of Involute Harmonic Gear Under Mixed Lubrication Condition 混合润滑条件下渐开线谐波齿轮磨损仿真
IF 1.8 4区 工程技术 Q3 ENGINEERING, CHEMICAL Pub Date : 2024-12-10 DOI: 10.1002/ls.1735
Yi Shen, Tao He, Jiangkai Feng

Harmonic gears are widely used in precise space technology, robotic, medical equipment and other fields, while the magnitude of surface topography changes due to wear is usually comparable to or larger than the original surface roughness and elastic deformation, leading to severe transmission failures. This paper reports a numerical approach to simulate the lubrication status considering wear evolution based on mixed elastohydrodynamic lubrication (EHL) and Archard models, in which the Reynolds equation is solved with finite difference method and surface deformation is calculated by the discrete convolution-fast Fourier transform (DC-FFT) algorithm. The interfacial pressure and film thickness distributions are validated by comparison with available results from literature. The harmonic gear lubrication and wear performances are calculated, including effects of machined surface, velocity, load, wear time and material properties, and the results suggest that avoiding long-term and high-torque working with a large wear coefficient can effectively prevent surface wear failure, which is beneficial for increasing the harmonic gears' lifespan.

谐波齿轮广泛应用于精密空间技术、机器人、医疗设备等领域,而由于磨损引起的表面形貌变化幅度通常与原表面粗糙度和弹性变形相当或更大,从而导致严重的传动失效。基于混合弹流润滑(EHL)模型和Archard模型,采用有限差分法求解雷诺方程,采用离散卷积-快速傅立叶变换(DC-FFT)算法计算表面变形,提出了一种考虑磨损演化的润滑状态数值模拟方法。通过与已有文献结果的比较,验证了界面压力和膜厚分布的正确性。计算了谐波齿轮的润滑和磨损性能,包括加工表面、速度、载荷、磨损时间和材料性能的影响,结果表明,避免长时间、大扭矩、大磨损系数的工作可以有效防止表面磨损失效,有利于提高谐波齿轮的使用寿命。
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引用次数: 0
Effect of LaF3 on the Properties of Pb-Free Cu-Based Self-Lubricating Composites LaF3对无铅cu基自润滑复合材料性能的影响
IF 1.8 4区 工程技术 Q3 ENGINEERING, CHEMICAL Pub Date : 2024-12-04 DOI: 10.1002/ls.1734
Cong Liu, Yanguo Yin, Rongrong Li, Haoping Wang, Liang Li

A strategy involving the use the rare-earth compound LaF3 with good lubrication and stability properties as a filler in the preparation of Cu-based composites was proposed to solve the problem of poor wear resistance in Pb-free Cu-Bi materials. The influence and regulatory mechanism of LaF3 content on the mechanical and tribological properties of these composites were studied. The results indicate that LaF3 has a good refining effect on Cu alloy grains, and LaF3 and Bi are distributed in a network along the grain boundaries of the Cu alloy in the material. As the LaF3 content increases, the mechanical properties and friction coefficient of the composite gradually decrease, and the wear rate first declines and then increases. The wear resistance of Cu-Bi composite containing LaF3 mainly depends on the mechanical support provided by the matrix. When the LaF3 content is higher than 6%, the composite strength is extremely low, and the increase in lubricant content at the friction interface does not play a decisive role in the material wear behaviour. The material wear rate increases with the increase in LaF3 content. Therefore, using 6% LaF3 is recommended to improve the wear resistance of the material and maintain a balance among its mechanical properties, antifriction and wear resistance.

为解决无铅Cu-Bi材料耐磨性差的问题,提出了采用具有良好润滑性能和稳定性的稀土化合物LaF3作为填料制备cu基复合材料的策略。研究了LaF3含量对复合材料力学性能和摩擦学性能的影响及其调控机理。结果表明:LaF3对Cu合金晶粒有良好的细化作用,LaF3和Bi沿材料中Cu合金晶界呈网状分布;随着LaF3含量的增加,复合材料的力学性能和摩擦系数逐渐降低,磨损率先降低后升高。含LaF3的Cu-Bi复合材料的耐磨性主要取决于基体提供的机械支撑。当LaF3含量高于6%时,复合材料强度极低,摩擦界面处润滑剂含量的增加对材料磨损行为没有决定性作用。材料磨损率随LaF3含量的增加而增加。因此,建议使用6%的LaF3来提高材料的耐磨性,保持材料的力学性能、抗磨性能和耐磨性之间的平衡。
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引用次数: 0
Preparation of Diisooctyl Phosphate-Modified Ultra-Small Zinc Oxide Nanoparticle and Investigation of Its Tribological Properties as Additive in Alkylnaphthalene 磷酸二异辛基改性超微氧化锌纳米颗粒的制备及其作为烷基萘添加剂的摩擦学性能研究
IF 1.8 4区 工程技术 Q3 ENGINEERING, CHEMICAL Pub Date : 2024-11-10 DOI: 10.1002/ls.1731
Zhenghao Li, Shuguang Fan, Ningning Song, Guangbin Yang, Chunli Zhang, Laigui Yu, Yujuan Zhang, Shengmao Zhang

ZnO nanoparticle surface-modified by diisooctyl phosphate (P204) was prepared by liquid-phase in situ surface modification technique with zinc acetate as the raw material, P204 as the modifier and anhydrous ethanol as the solvent. The morphology and microstructure of the P204-ZnO nanoparticle were characterised by transmission electron microscopy, X-ray diffraction and Fourier transform infrared spectrometry. Its thermal stability was evaluated by thermogravimetric analysis; and its tribological properties as the additive in alkylnaphthalene were evaluated with an SRV-5 friction and wear tester in reciprocal sliding mode. The results show that the as-prepared P204-ZnO nanoparticle has an average particle size of about 4 nm and a P204 content of about 42% (mass fraction); and the surface modifier is grafted onto the surface of ZnO nanoparticle by physical adsorption. With a mass fraction of 0.5% in alkylnaphthalene base oil, P204-ZnO nano-additive can mildly reduce the friction coefficient and drastically reduce the wear rate of the steel–steel sliding pair. This is due to the formation of the composite tribofilm via the adsorption and deposition of the nano-additive on rubbed steel surfaces as well as the tribochemical reactions of the modifier P204 yielding phosphate and of steel substrate yielding iron oxides. The as-formed composite tribofilm with a thickness of about 20 nm, consisting of phosphate and iron oxides as the binder as well as deposited ZnO nanoparticle as the filling phase, is responsible for the excellent friction-reducing and antiwear abilities of P204-ZnO nano-additive for the steel sliding contact.

以醋酸锌为原料,P204为改性剂,无水乙醇为溶剂,采用液相原位表面改性技术制备了磷酸二异辛酯(P204)表面改性ZnO纳米颗粒。采用透射电子显微镜、x射线衍射和傅里叶变换红外光谱对P204-ZnO纳米颗粒的形貌和微观结构进行了表征。用热重分析评价了其热稳定性;在SRV-5型摩擦磨损试验机上对其作为烷基萘添加剂的摩擦学性能进行了评价。结果表明:制备的P204- zno纳米粒子平均粒径约为4 nm, P204含量约为42%(质量分数);通过物理吸附将表面改性剂接枝到ZnO纳米颗粒表面。P204-ZnO纳米添加剂在烷基萘基础油中质量分数为0.5%时,能温和降低钢-钢滑动副的摩擦系数,显著降低磨损率。这是由于纳米添加剂在摩擦钢表面的吸附和沉积,以及改性剂P204产生磷酸盐和钢基体产生氧化铁的摩擦化学反应,形成了复合摩擦膜。P204-ZnO纳米添加剂具有优异的钢材滑动接触减摩和抗磨性能,其厚度约为20 nm,以磷酸铁氧化物为粘结剂,沉积ZnO纳米颗粒为填充相。
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引用次数: 0
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