润滑油添加剂抗磨性能与结构定量关系
|
摘要
采用人工神经网络(ANN)方法建立以磨损体积量度来表征抗磨性能的定量构效关系(QSPR)模型。以载荷因子变量及3个分子描述符(包括润滑油添加剂分子中P原子个数,描述分子的大小及对称的2D自相关描述符,以及描述分子极性与反应活性的3D描述符)作为模型的输入变量,采用误差反向传播的ANN拟合磨损体积量度与4个描述符之间的关系。结果表明:建立的模型具有统计意义,且与文献报道模型相比,模型更为精确;磨损体积量度与3个分子描述符之间存在非线性关系,表明3个分子描述符能反映影响润滑油添加剂抗磨性能的重要结构因素。
By means of artificial neural network( ANN),a quantitative structure-property relationship( QSPR) model was constructed to predict the antiwear properties measured with wear volumes of 36 lubricating additives under three loads,196,294 and 392 N. The load factor of measurement and three molecular descriptors( including the number of phosphorous atoms in lubricating additives,a two-dimension autocorrelation descriptor reflecting molecular size and symmetry,and a three-dimension descriptor denoting molecular polarity and reactivity) were used as input vectors to develop the model. The typical back-propagation( BP) neural network was employed to fit the relationships between the four descriptors and wear volumes. The results show that the model in this paper possesses statistical significance and is more accurate compared with the models reported in the literature. There are non-linear relationships between the wear volumes and the three molecular descriptors,which suggests the molecular descriptors can reflect the important structure factors affecting antiwear properties of lubricant additives.
By means of artificial neural network( ANN),a quantitative structure-property relationship( QSPR) model was constructed to predict the antiwear properties measured with wear volumes of 36 lubricating additives under three loads,196,294 and 392 N. The load factor of measurement and three molecular descriptors( including the number of phosphorous atoms in lubricating additives,a two-dimension autocorrelation descriptor reflecting molecular size and symmetry,and a three-dimension descriptor denoting molecular polarity and reactivity) were used as input vectors to develop the model. The typical back-propagation( BP) neural network was employed to fit the relationships between the four descriptors and wear volumes. The results show that the model in this paper possesses statistical significance and is more accurate compared with the models reported in the literature. There are non-linear relationships between the wear volumes and the three molecular descriptors,which suggests the molecular descriptors can reflect the important structure factors affecting antiwear properties of lubricant additives.
引文
[1]ROBERTO L A.Materials use in electricity generators in wind turbinese state-of-the-art and future specifications[J].Journal of Cleaner Production,2015,87:275-283.
[2]CORONADO D,KUPFERSCHMIDT C.Assessment and validation of oil sensor systems for on-line oil condition monitoring of wind turbine gearboxes[J].Procedia Technology,2014,15:748-755.
[3]JAO D,BARFIELD M,COMBARIZA J E,et al.Ab initio molecular orbital studies of the rotational barriers and the sulfur-33and carbon-13 chemical shieldings for dimethyl disulfide[J].Journal of the American Chemical Society,1992,114(10):3639-3643.
[4]MINAMI I,MORI S.Concept of molecular design towards additive technology for advanced lubricants[J].Lubrication Science,2007,19:127-149.
[5]HU Y H,LIU W.Tribological properties of alcohols as lubricating additive for aluminum-on-steel contact[J].Wear,1998,218:244-249.
[6]TAN Y Q,HUANG W J,WANG X Y.Tribochemistry of ZDDPin molecular orbital calculations[J].Tribology International,2004,37:447-450.
[7]TAN Y Q,HUANG W J,WANG X Y.Molecular orbital indexes criteria for friction modifiers in boundary lubrication[J].Tribology International,2002,35:381-384.
[8]龙清平,王学业,刘万强,等.磷系添加剂结构与润滑性能的量子化学研究[J].计算机与应用化学,2005,22(5):327-332.LONG Q P,WANG X Y,LIU W Q,et al.Theoretical study on structure and lubricant property of containing phosphorus additives[J].Computers and Applied Chemistry,2005,22(5):327-332.
[9]李新芳,王学业,文小红,等.有机二硫化物极压添加剂结构与润滑性能的理论研究[J].摩擦学学报,2005,25(1):39-44.LI X F,WANG X Y,WEN X H,et al.Theoretical study on the structure and lubricating properties of disulfide compounds as extreme pressure additive[J].Tribology,2005,25(1):39-44.
[10]李新芳,王学业,刘万强,等.烷基化芳胺润滑添加剂抗氧抗腐蚀机制的DFT研究[J].摩擦学学报,2005,25(5):446-450.LI X F,WANG X Y,LIU W Q,et al.Density functional theory study on action mechanism of anti-oxidant and anti-corrosive for alkylated arylamine additive[J].Tribology,2005,25(5):446-450.
[11]徐光宪.21世纪理论化学的挑战和机遇[J].结构化学,2002,21(5):463-469.XU G X.The challenges and opportunity of theoretical chemistry of the 21stcentury[J].Chinese Journal of Structural Chemistry,2002,21(5):463-469.
[12]CHOLAKOV G S,STANULOV,K G,DEVENSKI P,et al.Quantitative estimation and prediction of tribological performance of pure additive compounds through computer modeling[J].Wear,1998,216:194-201.
[13]王婷婷,戴康,王展,等.含氮杂环衍生物的摩擦学定量构效关系研究[J].华中师范大学学报(自然科学版),2014,48(3):379-382.WANG T T,DAI K,WANG Z,et al.Study on quantitative structure-tribo-ability relationship of N-containing heterocyclic derivatives[J].Journal of Huazhong Normal University(Nature Science),2014,48(3):379-382.
[14]王婷婷,戴康,王展,等.含氮杂环衍生物的磨损定量构效关系研究[J].摩擦学学报,2014,34(2):187-192.WANG T T,DAI K,WANG Z,et al.Quantitative structure-tribo-ability relationship about the antiwear properties of n-containing heterocyclic derivatives[J].Tribology,2014,34(2):187-192.
[15]DAI K,GAO X L.Estimating antiwear properties of lubricant additives using a quantitative structure tribo-ability relationship model with back propagation neural network[J].Wear,2013,306:242-247.
[16]TROPSHA A,GRAMATICA P,GOMBAR V K.The importance of being earnest:validation is the absolute essential for successful application and interpretation of QSPR Models[J].QSAR&Combinatorial Science,2003,22:69-77.
[17]TODESCHINI R,CONSONNI V,MAURI A,et al.DRAGONsoftware for the calculation of molecular descriptors:revision6.0 for Windows[M].Milan:TALETE srl,2012.
[18]禹新良.自由基共聚合中单体Q-e活性参数预测[J].化学学报,2010,68(22):2264-2272.YU X L.Prediction of Q-e parameters of monomers in free-radical copolymerizations[J].Acta Chimica Sinica,2010,68(22):2264-2272.
[19]王汝霖.润滑剂摩擦化学[M].北京:中国石化出版社,1994:202-237.
[20]KAUFFMAN G W,JURS P C.Prediction of inhibition of the sodium ion-proton antiporter by benzoylguanidine derivatives from molecular structure[J].Journal of Chemical Information and Computer Sciences,2000,40(3):753-761.
[2]CORONADO D,KUPFERSCHMIDT C.Assessment and validation of oil sensor systems for on-line oil condition monitoring of wind turbine gearboxes[J].Procedia Technology,2014,15:748-755.
[3]JAO D,BARFIELD M,COMBARIZA J E,et al.Ab initio molecular orbital studies of the rotational barriers and the sulfur-33and carbon-13 chemical shieldings for dimethyl disulfide[J].Journal of the American Chemical Society,1992,114(10):3639-3643.
[4]MINAMI I,MORI S.Concept of molecular design towards additive technology for advanced lubricants[J].Lubrication Science,2007,19:127-149.
[5]HU Y H,LIU W.Tribological properties of alcohols as lubricating additive for aluminum-on-steel contact[J].Wear,1998,218:244-249.
[6]TAN Y Q,HUANG W J,WANG X Y.Tribochemistry of ZDDPin molecular orbital calculations[J].Tribology International,2004,37:447-450.
[7]TAN Y Q,HUANG W J,WANG X Y.Molecular orbital indexes criteria for friction modifiers in boundary lubrication[J].Tribology International,2002,35:381-384.
[8]龙清平,王学业,刘万强,等.磷系添加剂结构与润滑性能的量子化学研究[J].计算机与应用化学,2005,22(5):327-332.LONG Q P,WANG X Y,LIU W Q,et al.Theoretical study on structure and lubricant property of containing phosphorus additives[J].Computers and Applied Chemistry,2005,22(5):327-332.
[9]李新芳,王学业,文小红,等.有机二硫化物极压添加剂结构与润滑性能的理论研究[J].摩擦学学报,2005,25(1):39-44.LI X F,WANG X Y,WEN X H,et al.Theoretical study on the structure and lubricating properties of disulfide compounds as extreme pressure additive[J].Tribology,2005,25(1):39-44.
[10]李新芳,王学业,刘万强,等.烷基化芳胺润滑添加剂抗氧抗腐蚀机制的DFT研究[J].摩擦学学报,2005,25(5):446-450.LI X F,WANG X Y,LIU W Q,et al.Density functional theory study on action mechanism of anti-oxidant and anti-corrosive for alkylated arylamine additive[J].Tribology,2005,25(5):446-450.
[11]徐光宪.21世纪理论化学的挑战和机遇[J].结构化学,2002,21(5):463-469.XU G X.The challenges and opportunity of theoretical chemistry of the 21stcentury[J].Chinese Journal of Structural Chemistry,2002,21(5):463-469.
[12]CHOLAKOV G S,STANULOV,K G,DEVENSKI P,et al.Quantitative estimation and prediction of tribological performance of pure additive compounds through computer modeling[J].Wear,1998,216:194-201.
[13]王婷婷,戴康,王展,等.含氮杂环衍生物的摩擦学定量构效关系研究[J].华中师范大学学报(自然科学版),2014,48(3):379-382.WANG T T,DAI K,WANG Z,et al.Study on quantitative structure-tribo-ability relationship of N-containing heterocyclic derivatives[J].Journal of Huazhong Normal University(Nature Science),2014,48(3):379-382.
[14]王婷婷,戴康,王展,等.含氮杂环衍生物的磨损定量构效关系研究[J].摩擦学学报,2014,34(2):187-192.WANG T T,DAI K,WANG Z,et al.Quantitative structure-tribo-ability relationship about the antiwear properties of n-containing heterocyclic derivatives[J].Tribology,2014,34(2):187-192.
[15]DAI K,GAO X L.Estimating antiwear properties of lubricant additives using a quantitative structure tribo-ability relationship model with back propagation neural network[J].Wear,2013,306:242-247.
[16]TROPSHA A,GRAMATICA P,GOMBAR V K.The importance of being earnest:validation is the absolute essential for successful application and interpretation of QSPR Models[J].QSAR&Combinatorial Science,2003,22:69-77.
[17]TODESCHINI R,CONSONNI V,MAURI A,et al.DRAGONsoftware for the calculation of molecular descriptors:revision6.0 for Windows[M].Milan:TALETE srl,2012.
[18]禹新良.自由基共聚合中单体Q-e活性参数预测[J].化学学报,2010,68(22):2264-2272.YU X L.Prediction of Q-e parameters of monomers in free-radical copolymerizations[J].Acta Chimica Sinica,2010,68(22):2264-2272.
[19]王汝霖.润滑剂摩擦化学[M].北京:中国石化出版社,1994:202-237.
[20]KAUFFMAN G W,JURS P C.Prediction of inhibition of the sodium ion-proton antiporter by benzoylguanidine derivatives from molecular structure[J].Journal of Chemical Information and Computer Sciences,2000,40(3):753-761.