Method for predicting wear resistance of lubricating base oil according to chemical structures

A technology for lubricating base oil and anti-wear performance, which can be used in electrical digital data processing, special data processing applications, instruments, etc., and can solve problems such as lack of theoretical guidance

Active Publication Date: 2013-09-11
WUHAN POLYTECHNIC UNIVERSITY
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

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Problems solved by technology

[0002] At present, when people are looking for lubricating base oils that can meet the needs of different working conditions and have better performance, they must carry out a lot of experimental work to modify or synthesize new

Method used

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  • Method for predicting wear resistance of lubricating base oil according to chemical structures
  • Method for predicting wear resistance of lubricating base oil according to chemical structures
  • Method for predicting wear resistance of lubricating base oil according to chemical structures

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Experimental program
Comparison scheme
Effect test

Embodiment 1

[0034] Three-dimensional chemical structures were generated in SYBYL for all compounds in the training and test groups, and the structure energy minimization was performed using the TRIPOS standard method. Use the AM1 method and default calculation parameters to calculate EVA parameters for the compounds in the training group, and use the LEAVE-ONE-OUT method for PLS model verification. After the model is established, use the AM1 method to calculate the EVA parameters for the compounds in the test group, and then use the PLS model to predict . The statistical results are shown in the first column of Table 1. Therefore, the prediction accuracy of the model and the prediction ability of the samples outside the training group are satisfactory (generally q 2 >0.5 results are acceptable, q 2 >0.7 indicates that the prediction performance of the model is excellent). The prediction-experimental data fitting diagram is attached figure 1 and 2 , it can be seen from the figure that ...

Embodiment 2

[0038] Three-dimensional chemical structures were generated in SYBYL for all compounds in the training and test groups, and the structure energy minimization was performed using the TRIPOS standard method. Use the PM3 method and the default calculation parameters to calculate the EVA parameters for the compounds in the training group. The PLS model verification uses the LEAVE-ONE-OUT method. After the model is established, the PM3 method is still used to calculate the EVA parameters for the compounds in the test group, and then use the PLS model to predict . The results are shown in the second column of Table 1. Therefore, the prediction accuracy of the model and the prediction ability of the samples outside the training group are worse than those of the AM1 method, but still satisfactory. The prediction-experimental data fitting diagram is attached image 3 and 4 , it can be seen from the figure that the experimental value and the predicted value have a good fit.

[0039]A...

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PUM

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Abstract

The invention provides a method for predicting the wear resistance of lubricating base oil according to chemical structures. The method includes steps of 1), generating three-dimensional chemical structures of molecules of the lubricating base oil; 2), minimizing energy of the three-dimensional chemical structures; 3), computing an EVA (evaluation of an infrared vibration-based descriptor) parameter of each three-dimensional chemical structure; 4), preprocessing wear surface data of a friction pair sample after the lubricating base oil is applied to the friction pair sample; 5), performing regression on the EVA parameters and the wear surface data by means of partial least squares, and establishing a relationship between the preprocessed wear surface data and the EVA parameters so as to create a quantitative prediction model; 6), performing cross validation on the prediction model; 7), predicting the wear area of the friction pair sample according to the created prediction model when the lubricating base oil is applied to the friction pair sample in an experimental state. The method has the advantages that a computer-aided design process is introduced into the field of lubricating oil design for the first time on the basis of the quantitative structure-tribo-ability relationship, the method is beneficial to reducing lubricating oil design risks and research cost, and the lubricating oil development efficiency can be greatly improved.

Description

technical field [0001] The invention relates to a method for researching the tribological quantitative structure-activity relationship of lubricating base oil and / or lubricating oil additives, in particular to a method for predicting the anti-wear performance of lubricating base oil according to the chemical structure. Background technique [0002] At present, when people are looking for lubricating base oils that can meet the needs of different working conditions and have better performance, they must carry out a lot of experimental work to modify or synthesize new potential materials, and then test the tribological properties and conduct a large number of screening. But in fact, the whole process lacks clear theoretical guidance, and it is difficult to avoid a certain degree of blindness. Therefore, if it is possible to predict the tribological properties of the material by understanding the structure of the material and performing certain calculations, it will be possible...

Claims

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Application Information

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IPC IPC(8): G06F17/50
Inventor 高新蕾戴康
Owner WUHAN POLYTECHNIC UNIVERSITY
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