BPNN-QSTR Models for Triazine Derivatives for Lubricant Additives

2019 ◽  
Vol 142 (1) ◽  
Author(s):  
Tingting Wang ◽  
Zhan Wang ◽  
Hao Chen ◽  
Kang Dai ◽  
Xinlei Gao
Keyword(s):  
Tribological Properties ◽  
Back Propagation ◽  
Three Dimensional ◽  
Predictive Ability ◽  
Quantitative Relationship ◽  
Molecular Structures ◽  
Lubricant Additives ◽  
Extreme Pressure ◽  
Wear Properties ◽  
Triazine Derivatives

Abstract Triazine derivatives are a kind of lubricant additives with excellent tribological properties. It is of great significance to study the quantitative relationship between their chemical structure and tribological properties. In the present study, the quantitative structure tribo-ability relationships (QSTR) between 20 triazine derivatives and their respective extreme-pressure properties as lubricant additives were analyzed by the back propagation neural network (BPNN) method. The BPNN-QSTR model had satisfactory stability and predictive ability (R2 = 0.9965, R2(LOO) = 0.9195, q2 = 0.8274). The anti-wear model also yielded good predictions (R2 = 0.9757, R2(LOO) = 0.6261, q2 = 0.8022). Two- and three-dimensional structural descriptors were used to analyze molecular structures that affected extreme-pressure and anti-wear properties. The results indicate that the three-dimensional molecular dimensions and the bonding modes of the skeleton atoms in the molecules were important factors. In addition, the effects of N, P, O, and other hetero-atoms on the tribological properties were reflected in their corresponding group types and electronic structures.

scholarly journals Tribological performance of various metal-doped carbon dots as water-based lubricant additives and their potential application as additives of poly(ethylene glycol)

Friction ◽  
2021 ◽  
Author(s):  
Weiwei Tang ◽  
Xuejun Zhu ◽  
Yufeng Li
Keyword(s):  
Ethylene Glycol ◽  
Tribological Properties ◽  
Carbon Dots ◽  
Lubricant Additives ◽  
Poly Ethylene Glycol ◽  
Wear Properties ◽  
Water Based ◽  
Friction Reducing ◽  
Poly Ethylene ◽  
Metal Doped

AbstractAdvances in nano-lubricant additives are vital to the pursuit of energy efficiency and sustainable development. Carbon dots (CDs) have been widely investigated in the domain of lubricant additives owing to their extraordinary tribological properties, in particular, their friction-reducing and anti-wear properties. Metal-doped CDs are a new type of CDs, and their friction-reducing and anti-wear properties are attracting increasing attention. Therefore, a series of CDs doped with various divalent metal ions have been successfully synthesized via one-pot pyrolysis. The tribological properties of the synthesized CDs as water-based lubricant additives are in the following order: Zn-CDs > Cu-CDs ≫ Mg-CDs > Fe-CDs > U-CDs. Specifically, adding 1.0 wt% of Zn-CDs into water-based lubricant results in 62.5% friction and 81.8% wear reduction. Meanwhile, the load-carrying capacity of the water-based lubricant increases from 120 N to at least 500 N. Zn-CDs as an additive have long service life. Additionally, anion-tuned Zn-CDs fabricated via anion exchange exhibit promise as lubricant additives for poly(ethylene glycol). Based on the results of wear scar surface analyses, it is discovered that tribochemical films, primarily composed of iron oxides, nitrides, metal carbonates, zinc oxides, zinc carbonates, organic compounds, and embedded carbon cores, formed on the rubbing surfaces with a thickness of approximately 270 nm when Zn-CDs are used as additives. This film combined with the “ball-bearing” and third-particle effects of Zn-CDs contributed to excellent lubrication performance.

Tribological properties of metallic nanoparticles as lubricant additives under the applied electric currents

2018 ◽  
Vol 70 (9) ◽  
pp. 1714-1720 ◽  
Author(s):  
Lina Si ◽  
Yan Pan ◽  
Xiaoqing Zhang ◽  
Jie Wang ◽  
Jia Yao ◽  
...  
Keyword(s):  
Tribological Properties ◽  
Metallic Nanoparticles ◽  
Contact Region ◽  
Tribological Performance ◽  
Lubricant Additives ◽  
Wear Properties ◽  
Electric Currents ◽  
Ag Nps ◽  
Content Type ◽  
Electric Contacts

Purpose This paper aims to clarify the effects of metallic nanoparticles (NPs) additives and room temperature ionic liquids (ILs) on the tribological performance of electric contacts. Design/methodology/approach Tribological properties of copper (Cu) and silver (Ag) NPs as lubricant additives in different lubricants of ILs or polyalphaolefin (PAO) oils under applied electric currents were investigated. After tribological tests, morphologies of worn surfaces were observed; meanwhile, lubrication and anti-wear properties were analyzed. Findings The mixture solution of the IL and Cu NPs showed desirable lubrication and anti-wear properties due to the reduction of electrocorrosion and the enhancement of rolling effects of particles in the contact region. The anti-wear performance of Cu NPs is better than that of Ag NPs due to the difference in the particle size. The PAO oil with the Cu NPs additives showed poor lubrication properties due to the low solubility of the particles in the oil. When the direction of applied current was changed, the friction of the lubricant with better conductivity was more stable in the variation trend. Originality/value This paper begins with a study of tribological properties of Cu and Ag NPs as lubricant additives in different lubricants of IL or PAO oils under applied electric currents. The authors then propose several methods and possible solutions which could be implemented to improve the tribological performance of electric contacts.

Preparation of triazine derivatives and evaluation of their tribological properties as lubricant additives in poly-alpha olefin

2013 ◽  
Vol 62 ◽  
pp. 163-170 ◽  
Author(s):  
Guangbin Yang ◽  
Jinfeng Zhang ◽  
Shengmao Zhang ◽  
Laigui Yu ◽  
Pingyu Zhang ◽  
...  
Keyword(s):  
Tribological Properties ◽  
Lubricant Additives ◽  
Alpha Olefin ◽  
Triazine Derivatives

Estimating Antiwear Properties of Ionic Liquids as Lubricant Additives Using a QSTR Model

2019 ◽  
Vol 141 (9) ◽  
Author(s):  
Ze Song ◽  
Tao Chen ◽  
Tingting Wang ◽  
Zhan Wang ◽  
Xinlei Gao
Keyword(s):  
Ionic Liquids ◽  
Influencing Factor ◽  
Three Dimensional ◽  
Predictive Ability ◽  
Lubricant Additives ◽  
Wear Scar Diameter ◽  
Base Oil ◽  
Hartree Fock ◽  
Antiwear Properties ◽  
Quantum Parameters

The antiwear properties of ionic liquids (ILs) as lubricant additives were studied with polyethylene glycol (PEG) used as the lubricant base oil. The quantum parameters of the ILs were calculated using a Hartree–Fock ab initio method. Correlation between the scale of the wear scar diameter and quantum parameters of the ILs was studied by multiple linear regression (MLR) analysis. A quantitative structure tribo-ability relationship (QSTR) model was built with a good fitting effect and predictive ability. The results show that the entropy of the ILs is the main descriptor affecting the antiwear performance of the lubricant system. To improve the antiwear performance of the lubricants, the entropy of the system should be decreased, reducing the system randomness and increasing the system regularity. A major influencing factor on the entropy of a system is the intra- and intermolecular hydrogen bonds present. Therefore, enhanced antiwear properties of lubricants could be achieved with a three-dimensional netlike structure of lubricant formed by hydrogen bonding.

Study on the tribological behaviors of copper nanoparticles in three kinds of commercially available lubricants

2018 ◽  
Vol 70 (3) ◽  
pp. 519-526 ◽  
Author(s):  
Yanhong Li ◽  
TianTian Liu ◽  
Yujuan Zhang ◽  
Pingyu Zhang ◽  
Shengmao Zhang
Keyword(s):  
Tribological Properties ◽  
Design Methodology ◽  
Electrical Contact ◽  
Three Dimensional ◽  
Lubricant Additives ◽  
Load Carrying Capacity ◽  
Electrical Contact Resistance ◽  
Content Type ◽  
Load Carrying ◽  
Wear Tests

Purpose The purpose of this paper is to study the tribological properties of Cu nanoparticles (NPs) as lubricant additives in three kinds of commercially available lubricants. Design/methodology/approach A four-ball machine is used to estimate the tribological properties of Cu NPs as lubricant additives in three kinds of commercially available lubricants. Three-dimensional optical profiler and electrical contact resistance are evaluated to investigate the morphology of the worn surfaces and the influence of Cu NPs on tribofilms. Findings Wear tests show that the addition of Cu NPs as lubricant additives could reduce wear and increase load-carrying capacity of commercially available lubricants remarkably, indicating that Cu NPs have a good compatibility with the existing lubricant additives in commercially available lubricants. Originality/value The tribological properties of Cu NPs as lubricant additives in three kinds of commercially available lubricants were investigated in this paper. These results are reliable and can be very helpful for application of Cu NPs as lubricant additives in industry.

3D-QSAR Studies of S-DABO Derivatives as Non-nucleoside HIV-1 Reverse Transcriptase Inhibitors

2019 ◽  
Vol 16 (8) ◽  
pp. 868-881
Author(s):  
Yueping Wang ◽  
Jie Chang ◽  
Jiangyuan Wang ◽  
Peng Zhong ◽  
Yufang Zhang ◽  
...  
Keyword(s):  
Reverse Transcriptase ◽  
Three Dimensional ◽  
Predictive Ability ◽  
3D Qsar ◽  
Binding Mode ◽  
Quantitative Structure Activity Relationship ◽  
Field Analysis ◽  
Reverse Transcriptase Inhibitors ◽  
Qsar Studies ◽  
Hiv 1

Background: S-dihydro-alkyloxy-benzyl-oxopyrimidines (S-DABOs) as non-nucleoside reverse transcriptase inhibitors have received considerable attention during the last decade due to their high potency against HIV-1. Methods: In this study, three-dimensional quantitative structure-activity relationship (3D-QSAR) of a series of 38 S-DABO analogues developed in our lab was studied using Comparative Molecular Field Analysis (CoMFA) and Comparative Molecular Similarity Indices Analysis (CoMSIA). The Docking/MMFF94s computational protocol based on the co-crystallized complex (PDB ID: 1RT2) was used to determine the most probable binding mode and to obtain reliable conformations for molecular alignment. Statistically significant CoMFA (q2=0.766 and r2=0.949) and CoMSIA (q2=0.827 and r2=0.974) models were generated using the training set of 30 compounds on the basis of hybrid docking-based and ligand-based alignment. Results: The predictive ability of CoMFA and CoMSIA models was further validated using a test set of eight compounds with predictive r2 pred values of 0.843 and 0.723, respectively. Conclusion: The information obtained from the 3D contour maps can be used in designing new SDABO derivatives with improved HIV-1 inhibitory activity.

scholarly journals Effect of Size of Multiwalled Carbon Nanotubes Dispersed in Gear Oils for Improvement of Tribological Properties

2018 ◽  
Vol 2018 ◽  
pp. 1-13 ◽  
Author(s):  
Kodanda Rama Rao Chebattina ◽  
V. Srinivas ◽  
N. Mohan Rao
Keyword(s):  
Carbon Nanotubes ◽  
Raman Spectroscopy ◽  
Ball Milling ◽  
Multiwalled Carbon Nanotubes ◽  
Tribological Properties ◽  
Extreme Pressure ◽  
Multiwalled Carbon ◽  
Pristine Mwcnts ◽  
Gear Oil ◽  
The Stability

The aim of the paper is to investigate the effect of size of multiwalled carbon nanotubes (MWCNTs) as additives for dispersion in gear oil to improve the tribological properties. Since long pristine MWCNTs tend to form clusters compromising dispersion stability, they are mildly processed in a ball mill to shorten the length and stabilized with a surfactant before dispersing in lubricant. Investigations are made to assess the effect of ball milling on the size and structure of MWCNTs using electron microscopy and Raman spectroscopy. The long and shortened MWCNTs are dispersed in EP 140 gear oil in 0.5% weight. The stability of the dispersed multiwalled carbon nanotubes is evaluated using light scattering techniques. The antiwear, antifriction, and extreme pressure properties of test oils are evaluated on a four-ball wear tester. It is found that ball milling of MWCNTs has a strong effect on the stability and tribological properties of the lubricant. From Raman spectroscopy, it is found that ball milling time of up to 10 hours did not produce any defects on the surface of MWCNTs. The stability of the lubricant and the antiwear, antifriction, and extreme pressure properties have improved significantly with dispersion shortened MWCNTs. Ball milling for longer periods produces defects on the surface of MWCNTs reducing their advantage as oil additives.

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