Preparation and tribological properties of modified MWCNTs by Schiff base Cu (II) complexes as lubricant additives
作者：
Zuo, Bo;Wu, Li* ;Song, Ze;Gao, Xinlei;Wang, Hongjiao;...
期刊：
Journal of Dispersion Science and Technology ,2021年42(14):2173-2180 ISSN：0193-2691
通讯作者：
Wu, Li
作者机构：
[Wu, Li; Zuo, Bo] Wuhan Inst Technol, Sch Chem & Environm Engn, Wuhan, Peoples R China.;[Zuo, Bo] Chongqing Three Gorges Univ, Sch Environm & Chem Engn, Chongqing, Peoples R China.;[Gao, Xinlei; Song, Ze] Wuhan Polytech Univ, Dept Chem & Environm Engn, Wuhan, Peoples R China.;[Wang, Hongjiao; Qin, Xiangpei] Wuhan Inst Technol, Sch Mech & Elect Engn, Wuhan, Peoples R China.
通讯机构：
[Wu, Li] W;Wuhan Inst Technol, Sch Chem & Environm Engn, Wuhan, Peoples R China.
关键词：
Lubricating additive;carbon nanotubes;wear and tribology;Schiff base copper complex
摘要：
Four modified multi-walled carbon nanotubes (MWCNTs) with diamion-N,N′-bis (salicylidene) Schiff base Cu (II) complexes were successfully prepared by a simple and effective ultrasonic method. Friction and wear properties of 0.1 wt.% of modified MWCNTs were tested in triisodecyl trimellitate, DE and trihydroxymethylpropyl trioleate on 30 N by a microtribometer, respectively, and compared with those of graphene oxide. The structures and morphologies of the nanocomposites were investigated by Fourier-transform infrared (FTIR) spectra and transmission electron microscopy, the topography of worn surfaces of the disks were also tested by a white light interferometer. The results show that modified MWCNTs dispersed evenly and displayed better friction-reduction and anti-wear performance. As modification by a diamion-N,N′-bis (salicylidene) Schiff base Cu (II) complex can decrease twining of MWCNTs and promote its depolymerization and orderliness; Furthermore, the function as “filling” and “insulation” of modified MWCNTs between friction pairs improved the worn surface morphology. The modification of MWCNTs with o-phenylenediamine salicylaldehyde Schiff base copper (II) complex will not only promote the agglomeration of a-MWCNTs, but also indicate better tribological properties than that of graphene oxide. © 2020 Taylor & Francis Group, LLC.
语种：
英文
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酰肼类及磷酸类润滑油添加剂CoMSIA-QSTR抗磨损性能模型构建
作者：
宋泽;左波;戴康;高新蕾
期刊：
润滑与密封 ,2020年45(10):113-120 ISSN：0254-0150
作者机构：
武汉轻工大学化学与环境工程学院 湖北武汉430023;武汉工程大学化学与环境工程学院 湖北武汉430205;中南民族大学药学院 湖北武汉430074;[宋泽; 高新蕾] 武汉轻工大学;[戴康] 中南民族大学
关键词：
润滑油添加剂;摩擦学定量构效关系;抗磨性能;比较分子相似性指数分析
摘要：
采用比较分子力场分析(Comparative Molecular Field Analysis,CoMFA)和比较分子相似性指数分析(Comparative Molecular Similarity Indices Analysis,CoMSIA),对36种酰肼类及部分磷酸类润滑油添加剂的抗磨性能进行摩擦学三维定量构效关系的研究,在静电场和立体场分别建立添加剂的CoMSIA模型,对比分析2种模型的稳定性和预测能力。结果表明:在静电场构建的CoMSIA模型的预测能力较好,表明分子静电场对该类型类化合物的抗磨性能影响最大;基于该模型构建的三维等高线图可较为直观地解释静电场对化合物抗磨性能的影响,即当官能团或原子的电负性和所在区域性质一致时,抗磨性能最好。因此在特定区域引入带有正电荷或负电荷的基团或原子将有助于提高化合物的抗磨效果。
语种：
中文
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Synergy and isosterism design of a phosphorus-free lubricating additive
作者：
Zuo, Bo;Ma, Xiaoxu;Wu, Li* ;Zhao, Jiang;Gao, Xinlei;...
期刊：
Journal of Dispersion Science and Technology ,2020年41(7):949-959 ISSN：0193-2691
通讯作者：
Wu, Li
作者机构：
[Ma, Xiaoxu; Wu, Li; Zuo, Bo] Wuhan Inst Technol, Sch Chem & Environm Engn, Wuhan, Hubei, Peoples R China.;[Gao, Xinlei; Zhao, Jiang] Wuhan Polytech Univ, Sch Chem & Environm Engn, Wuhan, Hubei, Peoples R China.;[Dai, Kang] South Cent Univ Nationalities, Coll Pharm, Wuhan, Hubei, Peoples R China.
通讯机构：
[Wu, Li] W;Wuhan Inst Technol, Sch Chem & Environm Engn, Wuhan, Hubei, Peoples R China.
关键词：
CoMFA and CoMSIA;Isosterism;lubricating additives;phosphorus-free;QSTR
摘要：
Thirty-one hydrazides were selected as isosteres and other analogs when five phosphates were used as templates by an isosteric exchange from phosphate group (PO4) to hydrazide group (CONHN). Their tribological properties of the lubricant modified with 1% hydrazide or phosphate additives were tested under 98 N load in three base oils, respectively. About 40% of the isosteres showed an acceptable deviation of ±5% relative to the template. The phosphate template molecules and hydrazide isosteres have better tribological properties in triisodecyl trimellitate than trimethylolpropane trioleate or di(2-ethylhexyl) adipate. Especially, most of the other hydrazide analogs have better antiwear property because of the same CONHN group as the isostere. CoMFA and CoMSIA models were used to discuss the dependency of molecular structure. The models show that the higher the structural similarity between the base oil and the additive, the more synergy the molecular force field in a lubricant, which may ameliorate the antiwear or friction-reduction properties. Surface analysis of the worn disc specimen also shows similarity between a template and an isostere by Scanning Electron Microscopy, EDS, and Raman spectra. © 2019, © 2019 Taylor & Francis Group, LLC.
语种：
英文
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Estimating Antiwear Properties of Ionic Liquids as Lubricant Additives Using a QSTR Model
作者：
Song, Ze;Chen, Tao;Wang, Tingting;Wang, Zhan;Gao, Xinlei*
期刊：
Journal of Tribology ,2019年141(9):091801 ISSN：0742-4787
通讯作者：
Gao, Xinlei
作者机构：
[Wang, Tingting; Gao, Xinlei; Song, Ze] Wuhan Polytech Univ, Sch Chem & Environm Engn, Wuhan 430023, Hubei, Peoples R China.;[Chen, Tao] Huazhong Univ Sci & Technol, Tongji Med Coll, Tongji Hosp, Wuhan 430030, Hubei, Peoples R China.;[Wang, Zhan] Wuhan Polytech Univ, Coll Food Sci & Engn, Wuhan 430023, Hubei, Peoples R China.
通讯机构：
[Gao, Xinlei] W;Wuhan Polytech Univ, Sch Chem & Environm Engn, Wuhan 430023, Hubei, Peoples R China.
关键词：
ionic liquids;Hartree-Fock ab initio method;multiple linear regression;quantitative structure tribo-ability relationship;antiwear;hydrogen bond
摘要：
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.
语种：
英文
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BPNN–QSTR Modeling to Develop Isosteres as Sulfur-Free, Anti-Wear Lubricant Additives
作者：
Gao, Xinlei;Wang, Zhan;Wang, Tingting;Song, Ze;Dai, Kang;...
期刊：
Journal of Tribology ,2019年141(1):011801 ISSN：0742-4787
通讯作者：
Chen, Hao
作者机构：
[Wang, Tingting; Gao, Xinlei; Chen, Hao; Song, Ze] Wuhan Polytech Univ, Sch Chem & Environm Engn, Wuhan 430023, Hubei, Peoples R China.;[Wang, Zhan] Wuhan Polytech Univ, Coll Food Sci & Engn, Wuhan 430023, Hubei, Peoples R China.;[Dai, Kang] South Cent Univ Nationalities, Coll Pharm, Wuhan 430074, Hubei, Peoples R China.
通讯机构：
[Chen, Hao] W;Wuhan Polytech Univ, Sch Chem & Environm Engn, Wuhan 430023, Hubei, Peoples R China.
关键词：
isosterism;sulfur-free;anti-wear lubricant additives;back propagation neural network;quantitative structure tribo-ability relationship
摘要：
The principle of isosterism was employed to design low- or zero-sulfur anti-wear lubricant additives. Thiobenzothiazole compounds and 2-benzothiazole-S-carboxylic acid esters were employed as templates. Sulfur in the thiazole ring or in the branched chain was exchanged with oxygen, CH 2 , or an NH group. Similarly, the template's benzimidazole ring was replaced with a quinazolinone group. Quantitative structure tribo-ability relationship (QSTR) models by back propagation neural network (BPNN) method were used to study correlations between additive structures and their anti-wear performance. The features of rubbing pairs with different additives were identified by energy dispersive spectrometer-scanning electron microscope analysis. A wide range of samples showed that sulfur substitution in additive molecules was found to be reasonable and feasible. Combined effects of the anti-wear additive and the base oil were able to improve antiwear performance. Copyright © 2019 by ASME.
语种：
英文
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Synthesis, Characterization, and Performance Evaluation of Sulfur-Containing Diphenylamines Based on Intramolecular Synergism
作者：
He, Jun-Bo;Shi, Hao;Wang, Yue;Gao, Xin-Lei*
期刊：
Molecules ,2018年23(2) ISSN：1420-3049
通讯作者：
Gao, Xin-Lei
作者机构：
[He, Jun-Bo; Shi, Hao] Wuhan Polytech Univ, Coll Food Sci & Engn, Minist Educ, Key Lab Deep Proc Major Grain & Oil, Wuhan 430023, Hubei, Peoples R China.;[Wang, Yue; Gao, Xin-Lei] Wuhan Polytech Univ, Dept Chem & Environm Engn, Wuhan 430023, Hubei, Peoples R China.
通讯机构：
[Gao, Xin-Lei] W;Wuhan Polytech Univ, Dept Chem & Environm Engn, Wuhan 430023, Hubei, Peoples R China.
关键词：
antioxidant mechanism;dual functional antioxidants;intramolecular synergism;sulfur-containing 4-aminodiphenylamine
摘要：
To obtain novel structural antioxidants that have different antioxidant mechanisms, four 2-(alkylthio)-N-(4-(phenylamino)phenyl)acetamides 2a–d as dual functional antioxidants are designed, synthesized, and confirmed by 1H-NMR, FTIR, MS, and elemental analysis. The antioxidant behavior of compounds 2a–d as additives of base oil triisodecyl trimellitate (TIDTM) is evaluated by non-isothermal and isothermal DSC analyses. The results showed all compounds can greatly increase the incipient oxidation temperature (IOT) and oxidation induction time (OIT) of TIDTM, especially, compound 2c exhibited an OIT value of 72.5 min at 230 ◦C, which is almost 28 times the length of TIDTM. Moreover, compounds 2a–d do not affect the tribological performance of TIDTM. The mechanism of antioxidants involved an intramolecular synergism are proposed. This work demonstrates compound 2c can be used as a novel potential antioxidant additive of TIDTM; in addition, it would inspire the emergence of highly potent antioxidants with different antioxidant mechanisms. © 2018 by the authors.
语种：
英文
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Estimating antiwear properties of esters as potential lubricantbased oils using QSTR models with CoMFA and CoMSIA
作者：
Wang, Zhan;Wang, Tingting;Yang, Guoyan;Gao, Xinlei* ;Dai, Kang
期刊：
摩擦(英文) ,2018年6(3):289-296 ISSN：2223-7690
通讯作者：
Gao, Xinlei
作者机构：
[Yang, Guoyan; Wang, Zhan] Wuhan Polytech Univ, Coll Food Sci & Engn, Wuhan 430023, Hubei, Peoples R China.;[Wang, Tingting; Gao, Xinlei] Wuhan Polytech Univ, Sch Chem & Environm Engn, Wuhan 430023, Hubei, Peoples R China.;[Dai, Kang] South Cent Univ Nationalities, Coll Pharm, Wuhan 430074, Hubei, Peoples R China.
通讯机构：
[Gao, Xinlei] W;Wuhan Polytech Univ, Sch Chem & Environm Engn, Wuhan 430023, Hubei, Peoples R China.
关键词：
quantitative structure tribo-ability relationship;antiwear properties;lubricant-based oils
摘要：
Comparative molecular field analysis and comparative molecular similarity indices analysis were employed to analyze the antiwear properties of a series of 57 esters as potential lubricant-based oils. Predictive 3D-quantitative structure tribo-ability relationship models were established using the SYBYL multifit molecular alignment rule with a training set and a test set. The optimum models were all shown to be statistically significant with cross-validated coefficients q2 > 0.5 and conventional coefficients r2 > 0.9, indicating that the models are sufficiently reliable for activity prediction, and may be useful in the design of novel ester-based oils. © 2018, The author(s).
语种：
英文
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Isosteric design of friction-reduction and anti-wear lubricant additives with less sulfur content
作者：
Gao, Xinlei* ;Liu, Denghui;Song, Ze;Dai, Kang
期刊：
摩擦(英文) ,2018年6(2):164-182 ISSN：2223-7690
通讯作者：
Gao, Xinlei
作者机构：
[Gao, Xinlei; Liu, Denghui; Song, Ze] Wuhan Polytech Univ, Sch Chem & Environm Engn, Wuhan 430023, Hubei, Peoples R China.;[Dai, Kang] South Cent Univ Nationalities, Coll Pharm, Wuhan 430074, Hubei, Peoples R China.
通讯机构：
[Gao, Xinlei] W;Wuhan Polytech Univ, Sch Chem & Environm Engn, Wuhan 430023, Hubei, Peoples R China.
关键词：
isosterism;friction-reduction and anti-wear lubricant additives;comparative molecular field analysis;comparative molecular similarity index analysis;quantitative structure tribo-ability relationship;less sulfur content
摘要：
To reduce harmful sulfur content in lubricant additives, making use of isosterism has been shown to be an effective strategy. When thiobenzothiazole compounds were used as templates, the exchange of sulfur atoms in the thiazole ring with oxygen atoms and NH groups produced twelve isosteres. Similarly, 2-benzothiazole- S-carboxylic acid esters were used as template molecules to produce six isosteres. About 30% of the isosteres exhibited a satisfactory deviation of ±5% relative to the template, ignoring the specific changes in the base oils, the differences in molecular structure, and the friction or wear properties. The template molecules and isosteres in triisodecyl trimellitate exhibited better tribological properties than in trimethylolpropane trioleate or bis(2- ethylhexyl) adipate. Comparative molecular field analysis (CoMFA)- and comparative molecular similarity index analysis (CoMSIA)-quantitative structure tribo-ability relationship (QSTR) models were employed to study the correlation of molecular structures between the base oils and additives. The models indicate that the higher the structural similarities of the base oils and additives are, the more synergetic the molecular force fields of the lubricating system are; the molecular force fields creating synergistic effects will improve tribological performance. © 2018, The author(s).
语种：
英文
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Quantitative structure tribo-ability relationship of ultra-high molecular weight polyethylene modified by inorganic compounds
作者：
Gao, Xinlei* ;Wang, Tingting;Cheng, Zhong
期刊：
INDUSTRIAL LUBRICATION AND TRIBOLOGY ,2018年70(1):182-190 ISSN：0036-8792
通讯作者：
Gao, Xinlei
作者机构：
[Wang, Tingting; Gao, Xinlei; Cheng, Zhong] Wuhan Polytech Univ, Sch Chem & Environm Engn, Wuhan, Hubei, Peoples R China.
通讯机构：
[Gao, Xinlei] W;Wuhan Polytech Univ, Sch Chem & Environm Engn, Wuhan, Hubei, Peoples R China.
关键词：
Model;Anti-wear and friction-reducing;Ultra-high molecular weight polyethylene
摘要：
Basic quantitative structure tribo-ability relationship (QSTR) of inorganic additives for modifying Ultra-high molecular weight polyethylene (UHMWPE) was studied to predict tribological properties. A set of 15 inorganic compounds and their tribological data were used to study the predictive capability of QSTR towards inorganic additives properties. The results showed that the anti-wear and friction-reducing properties of the inorganic compounds correlated with the calculated parameters of entropy and dipole moment. Increased entropy and smaller dipole moment effectively improved the anti-wear and friction-reducing ability of inorganic compounds as UHMWPE additives. Additives with larger molecular weight, lower hardness, and lower melting and boiling points displayed good tribological properties for UHMWPE. For inorganic compounds to act as UHMWPE additives, the chemical bond should be less covalent and have more ionic property.
语种：
英文
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BPNN用于含氮、硫杂环润滑油添加剂抗磨性能的定量构效关系研究
作者：
王婷婷;戴康;王展;彭浩;高新蕾
期刊：
摩擦学学报 ,2017年37(4):495-500 ISSN：1004-0595
通讯作者：
Gao, Xinlei(gaoxl0131@163.com)
作者机构：
[王婷婷; 高新蕾] College of Chemical and Environmental Engineering, Wuhan Polytechnic University, Wuhan, Hubei, 430023, China;[彭浩] Key Laboratory of Pesticides and Chemical Biology, Central China Normal University, Wuhan, Hubei, 430079, China;[王展] College of Food Science and Engineering, Wuhan Polytechnic University, Wuhan, Hubei, 430023, China;[戴康] College of Pharmacy, South-Central University for Nationalities, Wuhan, Hubei, 430074, China
通讯机构：
College of Chemical and Environmental Engineering, Wuhan Polytechnic University, Wuhan, Hubei, China
关键词：
摩擦学定量构效关系;反向传播神经网络;润滑油添加剂;抗磨性能
摘要：
采用反向传播神经网络法(Back Propagation Neural Network,简称:BPNN)对31种含氮、硫的2-烷基黄原酸酯类润滑油添加剂的抗磨性能进行了摩擦学定量构效关系(Quantitative Structure Tribo-ability Relationship,简称: QSTR)的研究,得到了具有良好的稳定性和预测能力的BPNN-QSTR模型(R~2=0.998 4,R~2(LOO)=0.695 9,q~2=0.879 1).参考输入层的12种2D和3D结构描述符的敏感度,对影响抗磨性能的分子结构进行了相应的探讨.结果表明:分子中的N和S杂原子对其抗磨损性能有显著的影响;同时,分子长度、所含双键S原子和芳香环数量以及分子支化程度等都是影响抗磨性能的主要因素.
语种：
中文
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PBL-LBL相结合教学模式在材料化学课程教学中的应用探索
作者：
柴波;高新蕾;王婷婷;朱玉婵;杨晓鸿
期刊：
教育教学论坛 ,2017年(11):165-166 ISSN：1674-9324
作者机构：
武汉轻工大学 化学与环境工程学院,武汉,430023;[王婷婷; 柴波; 杨晓鸿; 高新蕾; 朱玉婵] 武汉轻工大学
关键词：
PBL-LBL教学模式;材料化学;创新
摘要：
针对《材料化学》课程的特点,在课程教学中实施PBL-LBL相结合的教学模式,探讨了实施该教学模式的必要性及具体实施过程,并对PBL—LBL相结合教学模式中应注意的问题进行探索。
语种：
中文
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Establishing quantitative structure tribo-ability relationship model using Bayesian regularization neural network
作者：
Gao, Xinlei;Dai, Kang* ;Wang, Zhan;Wang, Tingting;He, Junbo
期刊：
摩擦(英文) ,2016年4(2):105-115 ISSN：2223-7690
通讯作者：
Dai, Kang
作者机构：
[Wang, Tingting; Gao, Xinlei; Wang, Zhan] Wuhan Polytech Univ, Sch Chem & Environm Engn, Wuhan 430023, Peoples R China.;[Dai, Kang] South Cent Univ Nationalities, Coll Pharm, Wuhan 430074, Peoples R China.;[He, Junbo] Wuhan Polytech Univ, Coll Food Sci & Engn, Wuhan 430023, Peoples R China.
通讯机构：
[Dai, Kang] S;South Cent Univ Nationalities, Coll Pharm, Wuhan 430074, Peoples R China.
关键词：
quantitative structure tribo-ability relationship;Bayesian regularization neural network;lubricant additive;antiwear
摘要：
Quantitative structure-activity relationship methods are used to study the quantitative structure triboability relationship (QSTR), which refers to the tribology capability of a compound from the calculation of structure descriptors. Here, we used the Bayesian regularization neural network (BRNN) to establish a QSTR prediction model. Two-dimensional (2D) BRNN–QSTR models can flexibly and easily estimate lubricant-additive antiwear properties. Our results show that electron transfer and heteroatoms (such as S, P, O, and N) in a lubricant-additive molecule improve the antiwear ability. We also found that molecular connectivity indices are good descriptors of 2D BRNN–QSTR models.
语种：
英文
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BPNN–QSTR Friction Model for Organic Compounds as Potential Lubricant Base Oils
作者：
Gao, Xinlei* ;Wang, Ruitao;Wang, Zhan;Dai, Kang
期刊：
Journal of Tribology ,2016年138(3):031801 ISSN：0742-4787
通讯作者：
Gao, Xinlei
作者机构：
[Gao, Xinlei; Wang, Ruitao; Wang, Zhan] Wuhan Polytech Univ, Sch Chem & Environm Engn, Wuhan 430023, Hubei, Peoples R China.;[Dai, Kang] South Cent Univ Nationalities, Coll Pharm, Wuhan 430074, Hubei, Peoples R China.
通讯机构：
[Gao, Xinlei] W;Wuhan Polytech Univ, Sch Chem & Environm Engn, Wuhan 430023, Hubei, Peoples R China.
关键词：
Friction;Lubricants
摘要：
A series of ball-disk contact friction tests were carried out using a microtribometer to study the tribological characteristics of steel/steel rubbing pairs immersed in 47 different organic compounds as lubricant base oils. The structures and their friction data were included in a back-propagation neural network (BPNN) quantitative structure tribo-ability relationship (QSTR) model. Following leave-one-out (LOO) cross-validation, the BPNN model shows good predictability and accuracy for the friction parameter (R<sup>2</sup>= 0.994, R<sup>2</sup>(LOO) = 0.849, and q<sup>2</sup>= 0.935). Connectivity indices (CHI) show the large positive contribution to friction, which imply that friction performance has a strong correlation with molecular structure. The BPNN-QSTR models can flexibly and easily estimate the friction properties of lubricant base oils. ©2016 by ASME.
语种：
英文
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Quantitative Structure Tribo-Ability Relationship for Organic Compounds as Lubricant Base Oils Using CoMFA and CoMSIA
作者：
Gao, Xinlei* ;Liu, Denghui;Wang, Zhan;Dai, Kang*
期刊：
Journal of Tribology ,2016年138(3):031802 ISSN：0742-4787
通讯作者：
Gao, Xinlei;Dai, Kang
作者机构：
[Gao, Xinlei; Liu, Denghui; Wang, Zhan] Wuhan Polytech Univ, Sch Chem & Environm Engn, Wuhan 430023, Hubei Province, Peoples R China.;[Dai, Kang] South Cent Univ Nationalities, Coll Pharm, Wuhan 430074, Hubei Province, Peoples R China.
通讯机构：
[Gao, Xinlei] W;[Dai, Kang] S;Wuhan Polytech Univ, Sch Chem & Environm Engn, Wuhan 430023, Hubei Province, Peoples R China.;South Cent Univ Nationalities, Coll Pharm, Wuhan 430074, Hubei Province, Peoples R China.
关键词：
comparative molecular field analysis;comparative molecular similarity index analysis;lubricant base oil;quantitative structure tribo-ability relationship;wear
摘要：
The structures and the wear data of 47 different organic compounds as lubricant base oils were included in a comparative molecular field analysis (CoMFA) and comparative molecular similarity index analysis (CoMSIA)quantitative structure tribo-ability relationship (QSTR) model. CoMFA- and CoMSIA-QSTR models illustrate good accuracy, robustness, and predictability, with the latter more accurate than the former. CoMFAQSTR with both steric and electrostatic fields: R<sup>2</sup>=0. 958, R<sup>2</sup><inf>(LOO)</inf>=0.958, and q<sup>2</sup>=0.625;with only a steric field: R<sup>2</sup>=0.987, R<sup>2</sup><inf>(LOO)</inf>=0.987, and q<sup>2</sup>=0.692. CoMSIA-QSTR with a steric field: R<sup>2</sup>=0.924, R<sup>2</sup><inf>(LOO)</inf>=0.923, and q<sup>2</sup>=0.898, whereas CoMSIA-QSTR with a hydrophobic field gave R<sup>2</sup>=0.985, R<sup>2</sup><inf>(LOO)</inf>=0.985, and q<sup>2</sup>=0.899. QSTR with CoMFA and CoMSIA shows a strong correlation to wear scar diameter scales (WDS), and builds statistical and graphical models that relate the wear properties of molecules to their structures. ©2016 by ASME.
语种：
英文
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含氮杂环类润滑油添加剂CoMFA-QSTR及CoMSIA-QSTR抗磨损性能模型的构建
作者：
刘登辉;杨奇;王锐涛;王越;戴康;...
期刊：
摩擦学学报 ,2016年36(4):421-429 ISSN：1004-0595
通讯作者：
Gao, Xinlei(gaoxl0131@163.com)
作者机构：
[王锐涛; 王越; 刘登辉; 高新蕾] School of Chemical and Environment Engineering, Wuhan Polytechnic University, Wuhan, Hubei, 430023, China;[戴康] School of Pharmacy, South-Central University for Nationalities, Wuhan, Hubei, 430074, China;[贺军波; 杨奇] School of Food science and Engineering, Wuhan Polytechnic University, Wuhan, Hubei, 430023, China
通讯机构：
School of Chemical and Environment Engineering, Wuhan Polytechnic University, Wuhan, Hubei, China
关键词：
摩擦学定量构效关系;润滑油添加剂;抗磨损性能;比较分子力场分析;比较分子相似性指数分析
摘要：
依据摩擦学定量构效关系理论(QSTR),采用比较分子力场分析(CoMFA)和比较分子相似性指数分析(CoMSIA)这两种方法研究了含氮杂环类润滑油添加剂的抗磨损性能的摩擦学三维定量构效关系(3D-QSTR),并建立了相应的3D-QSTR模型.结果表明:仅利用静电场构建CoMFA或CoMSIA模型时,模型预测能力最好, r~2, q~2均大于0.5.根据CoMFA或CoMSIA模型等高线图分析得出:分子静电场对含氮杂环类润滑油添加剂的抗磨损性能影响最大,在特定区域的引入带负电荷或带正电荷的基团将有助于抗磨性能的提高.
语种：
中文
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A Quantitative Structure Tribo-Ability Relationship Model for Ester Lubricant Base Oils
作者：
Gao, Xinlei* ;Wang, Zhan;Dai, Kang;Wang, Tingting
期刊：
Journal of Tribology ,2015年137(2):021801 ISSN：0742-4787
通讯作者：
Gao, Xinlei
作者机构：
[Wang, Tingting; Gao, Xinlei; Wang, Zhan] Wuhan Polytech Univ, Sch Chem & Environm Engn, Wuhan 430023, Hubei Province, Peoples R China.;[Dai, Kang] South Cent Univ Nationalities, Coll Pharm, Wuhan 430074, Hubei Province, Peoples R China.
通讯机构：
[Gao, Xinlei] W;Wuhan Polytech Univ, Sch Chem & Environm Engn, Wuhan 430023, Hubei Province, Peoples R China.
关键词：
quantitative structure tribo-ability relationship;back-propagation neural network;lubricant base oil;antiwear
摘要：
Friction tests with point-point contact were carried out using a microtribometer to investigate the tribological characteristics of steel/steel rubbing pair immersed in 57 kinds of esters as lubricant base oils. A set of 57 esters and their wear data were included in the back-propagation neural network (BPNN)-quantitative structure tribo-ability relationship (QSTR) model with two-dimensional (2D) and three-dimensional (3D) QSTR descriptors. The predictive performance of the BPNN-QSTR model is acceptable. The findings of the BPNN-QSTR model show that the extent of polar groups cannot be too large in the molecule to achieve good antiwear performance; and the polar groups with a high degree of relative concentrated charge are favorable for antiwear. A low degree of molecular hydrophobicity of lubricant base oil is beneficial for antiwear behavior. Large molecular dipole moment is disadvantageous for antiwear properties. It is necessary to maintain one large molecular surface in one plane, to have a long and short chain length to be present within the same molecule, and to keep small difference between the long and short chain length to enhance the antiwear performance. Finally, lubricant base oil candidate molecules will have beneficial antiwear properties that they should contain more N groups with three single bonds and more C groups with one double bond and two single bonds; the presence of O atoms with any bonds or CH groups with three single bonds leads to a decrease in the wear resistance performance. Copyright © 2015 by ASME.
语种：
英文
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A three-dimensional quantitative structure tribo-ability relationship model
作者：
Gao, Xinlei;Wang, Zhan;Zhang, Hong;Dai, Kang*
期刊：
Journal of Tribology ,2015年137(2):021802 ISSN：0742-4787
通讯作者：
Dai, Kang
作者机构：
[Gao, Xinlei; Zhang, Hong; Wang, Zhan] Wuhan Polytech Univ, Sch Chem & Environm Engn, Wuhan 430023, Hubei, Peoples R China.;[Dai, Kang] South Cent Univ Nationalities, Coll Pharm, Wuhan 430074, Hubei, Peoples R China.
通讯机构：
[Dai, Kang] S;South Cent Univ Nationalities, Coll Pharm, Wuhan 430074, Hubei, Peoples R China.
关键词：
evaluation of infrared vibration-based;lubrication characteristics;quantitative structure tribo-ability relationship;quantitative structure-activity relationship
摘要：
The prediction of lubrication characteristics for compounds through tribological models would aid in the discovery of new lubricant additives and improved lubricant design. But until recently, the field of tribological prediction has been sparse and not systematic. Tribological processes are complex and involve molecular energy exchange as well as conformation transitions. We have developed a platform of a “quantitative structure tribo-ability relationship (QSTR),” which enables us to introduce well-developed quantitative structure–activity relationships (QSAR) methods into tribology systematically. The present study applies “evaluation of infrared vibration-based” (EVA) descriptors, which are three-dimensional (3D) QSAR descriptors to simulate infrared (IR) vibration properties of molecules, in order to establish the QSTR prediction model. As structural changes take place under friction loads, the EVA descriptors characterize both molecular energy and conformations. The results show a strong correlation and robust predictability of the EVA model to tribological parameters. The approach paves a way to a systematic QSTR.
语种：
英文
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邻苯二甲酸酯类润滑基础油摩擦学性能
作者：
王锐涛;王越;刘登辉;高新蕾
期刊：
润滑与密封 ,2015年40(10):70-73 ISSN：0254-0150
作者机构：
[王锐涛; 王越; 刘登辉; 高新蕾] 武汉轻工大学化学与环境工程学院
关键词：
邻苯二甲酸酯;摩擦学性能;基础油
摘要：
在UMT-2型微摩擦试验机上分别测定邻苯二甲酸二异丁酯、邻苯二甲酸二正戊酯、邻苯二甲酸二正辛酯、邻苯二甲酸二异辛酯、邻苯二甲酸二壬酯、邻苯二甲酸二异癸酯在5~98 N载荷下的摩擦学性能。实验结果表明:在不同的载荷下,随着试验时间的延长,6种酯的摩擦因数都呈现下降趋势;邻苯二甲酸二异癸酯平均摩擦因数在各载荷下都最小,但是在低载荷下(5 N左右)波动较大;同一载荷下,直链酯的平均摩擦因数随着碳链长度的增加而降低,支链酯的平均摩擦因数变化无明显规律;同种酯的磨斑直径随载荷的升高而增加;同一载荷下,不同碳链长度的酯的磨斑直径变化没有明显的变化规律,醇碳链的延长并不能有效地控制磨损。
语种：
中文
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含氮杂环衍生物的摩擦学定量构效关系研究
作者：
王婷婷;戴康;王展;高新蕾
期刊：
华中师范大学学报(自然科学版) ,2014年48(3):379-382 ISSN：1000-1190
作者机构：
武汉轻工大学化学与环境工程学院,武汉,430023;中南民族大学药学院,武汉,430074;[王婷婷; 高新蕾; 王展] 武汉轻工大学;[戴康] 中南民族大学
关键词：
含氮杂环衍生物;多元线性回归;摩擦学定量构效关系;量子化学结构参数;摩擦
摘要：
以从头计算Hartree-Fock分子轨道法计算了苯并恶唑、苯并咪唑、苯并噻唑、二氢噻唑以及哌嗪5种母核的17种含氮杂环衍生物润滑油添加剂的量子化学结构参数,通过多元线性回归分析研究了这些分子的摩擦系数与量子化学结构参数之间的关系,建立了具有良好拟合效果和预测能力的摩擦学定量构效关系模型.结果表明,含氮杂环衍生物的总能量和偶极矩是影响其减摩性能的主要量子化学结构参数,并对减摩机理进行了探讨.
语种：
中文
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无机化合物物改性UHMWPE干摩擦行为研究
作者：
吴莉;高新蕾;程忠
期刊：
润滑与密封 ,2014年39(9):36-39 ISSN：0254-0150
作者机构：
[吴莉] 武汉工程大学化学与环境工程学院;[高新蕾; 程忠] 武汉轻工大学化学与环境工程学院
关键词：
超高分子量聚乙烯;无机化合物;改性;干摩擦
摘要：
采用16种无机化合物对UHMWPE进行改性，在载荷98 N、转速60.18 mm/s、运动半径0.5 cm和干摩擦条件下，在UMT-3型微摩擦试验机上，测定纯UHMWPE及改性UHMWPE与不锈钢球（3 mm 100Cr6钢球）对摩60 min时摩擦因数的变化，测定其磨痕宽度和深度，并对磨损表面进行XRD 分析。结果发现：10％和5％二硫化钨、15％氧化锆及5％氮化铝改性UHMWPE的平均摩擦因数较小，它们适于干摩擦条件下与钢配副；5％硫化银、10％氧化铝及15％氮化硅改性UHMWPE的磨痕宽度和深度明显较纯UHMWPE的小，其磨损面和未磨损面的XRD分析结果一致，说明在轻微磨损过程中并未发生晶型改变。
语种：
中文
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