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Research Papers: Lubricants

BPNN–QSTR Friction Model for Organic Compounds as Potential Lubricant Base Oils

[+] Author and Article Information
Xinlei Gao

School of Chemical and
Environmental Engineering,
Wuhan Polytechnic University,
Wuhan, Hubei 430023, China
e-mail: gaoxl0131@163.com

Ruitao Wang, Zhan Wang

School of Chemical and
Environmental Engineering,
Wuhan Polytechnic University,
Wuhan, Hubei 430023, China

Kang Dai

College of Pharmacy,
South-Central University for Nationalities,
Wuhan, Hubei 430074, China

1Corresponding author.

Contributed by the Tribology Division of ASME for publication in the JOURNAL OF TRIBOLOGY. Manuscript received March 27, 2015; final manuscript received December 2, 2015; published online March 22, 2016. Assoc. Editor: Ning Ren.

J. Tribol 138(3), 031801 (Mar 22, 2016) (8 pages) Paper No: TRIB-15-1093; doi: 10.1115/1.4032304 History: Received March 27, 2015; Revised December 02, 2015

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 (R2 = 0.994, R2(LOO) = 0.849, and q2 = 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.

Copyright © 2016 by ASME
Topics: Friction , Lubricants
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References

Figures

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Fig. 1

Predicted (Pred ff) versus observed (Obs ff) values for the model with the investigated lubricant base oils

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Fig. 2

Sensitivity of some descriptors for friction performance

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Fig. 3

Sensitivity of the descriptor for friction performance of different alkane analogs. Friction coefficient scale and CHI_V_2 values are shown.

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Fig. 4

Sensitivity of the descriptor for friction performance of different alcohol analogs. Friction coefficient scale and CHI_V_2 values are shown.

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Fig. 5

Sensitivity of the descriptor for friction performance of different diol analogs. Friction coefficient scale and CHI_V_2 values are shown.

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Fig. 6

Sensitivity of the descriptor for friction performance of different cycloalkanol analogs. Friction coefficient scale and CHI_V_2 values are shown.

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Fig. 7

Sensitivity of the descriptor for friction performance of different chloroalkane analogs. Friction coefficient scale and CHI_V_2 values are shown.

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Fig. 8

Sensitivity of the descriptor for friction performance of different alkyl bromide analogs. Friction coefficient scale and CHI_V_2 values are shown.

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Fig. 9

Sensitivity of the descriptor for friction performance for different alkane analogs. Friction coefficient scale and Zagreb values are shown.

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Fig. 10

Sensitivity of the descriptor for friction performance for different alcohol analogs. Friction coefficient scale and Zagreb values are shown.

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Fig. 11

Sensitivity of the descriptor for friction performance for different diol analogs. Friction coefficient scale and Zagreb values are shown.

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Fig. 12

Sensitivity of the descriptor for friction performance for different cycloalkanol analogs. Friction coefficient scale and Zagreb values are shown.

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Fig. 13

Sensitivity of the descriptor for friction performance for different chloroalkane analogs. Friction coefficient scale and Zagreb values are shown.

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Fig. 14

Sensitivity of the descriptor for friction performance for different alkyl bromide analogs. Friction coefficient scale and Zagreb values are shown.

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Fig. 15

Sensitivity of the descriptor for friction performance for different decyl analogs. Friction coefficient scale and IAC_Mean values are shown.

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Fig. 16

Sensitivity of the descriptor for friction performance for different decyl analogs. Friction coefficient scale and IAC_Total values are shown.

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Fig. 17

Sensitivity of the descriptor for friction performance for different decyl analogs. Friction coefficient scale and Dipole_X values are shown.

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Fig. 18

Sensitivity of the descriptor for friction performance for different decyl analogs. Friction coefficient scale and Dipole_X values are shown.

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Fig. 19

Sensitivity of the descriptor for friction performance for different alcohol analogs. Friction coefficient scale and Dipole_X values are shown.

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Fig. 20

Sensitivity of the descriptor for friction performance for different cycloalkanol analogs. Friction coefficient scale and Dipole_X values are shown.

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Fig. 21

Sensitivity of the descriptor for friction performance for different phenyl analogs. Friction coefficient scale and Dipole_X values are shown.

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Fig. 22

Sensitivity of the descriptor for friction performance for different alcohol analogs. Friction coefficient scale and Dipole_X values are shown.

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Fig. 23

Sensitivity of the descriptor for friction performance for different alcohol analogs. Friction coefficient scale and CHI_V_2 values are shown.

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Fig. 24

Sensitivity of the descriptor for friction performance for different butanol analogs. Friction coefficient scale and Shadow_Y length values are shown.

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Fig. 25

Sensitivity of the descriptor for friction performance for different alcohol analogs. Friction coefficient scale and Molecular_Volume values are shown.

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Fig. 26

Sensitivity of the descriptor for friction performance for different alkyl bromide analogs. Friction coefficient scale and Molecular_Volume values are shown.

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Fig. 27

Sensitivity of the descriptor for friction performance for different cycloalkanol analogs. Friction coefficient scale and Molecular_Volume values are shown.

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Fig. 28

Sensitivity of the descriptor for friction performance for different diol analogs. Friction coefficient scale and Molecular_Volume values are shown.

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Fig. 29

Sensitivity of the descriptor for friction performance for different alkane analogs. Friction coefficient scale and Molecular_Volume values are shown.

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Fig. 30

Sensitivity of the descriptor for friction performance for different diol analogs. Friction coefficient scale and ES_Count_sCH3 values are shown.

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