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Research Papers: Lubricants

Quantitative Structure Tribo-Ability Relationship for Organic Compounds as Lubricant Base Oils Using CoMFA and CoMSIA

[+] Author and Article Information
Xinlei Gao

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

Denghui Liu, Zhan Wang

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

Kang Dai

College of Pharmacy,
South-Central University for Nationalities,
Wuhan, Hubei Province 430074, China
e-mail: kangdai1688@163.com

1Corresponding authors.

Contributed by the Tribology Division of ASME for publication in the JOURNAL OF TRIBOLOGY. Manuscript received April 22, 2015; final manuscript received March 9, 2016; published online May 4, 2016. Assoc. Editor: Mircea Teodorescu.

J. Tribol 138(3), 031802 (May 04, 2016) (7 pages) Paper No: TRIB-15-1132; doi: 10.1115/1.4033191 History: Received April 22, 2015; Revised March 09, 2016

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. CoMFA-QSTR with both steric and electrostatic fields: R2= 0. 958, R2(LOO) = 0.958, and q2= 0.625; with only a steric field: R2= 0.987, R2(LOO) = 0.987, and q2= 0.692. CoMSIA-QSTR with a steric field: R2= 0.924, R2(LOO) = 0.923, and q2= 0.898, whereas CoMSIA-QSTR with a hydrophobic field gave R2= 0.985, R2(LOO) = 0.985, and q2= 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.

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References

Figures

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Fig. 1

Sketch map of the ball-disk rubbing pair [4,6]

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Fig. 2

Chemical structure of 1-bromotetradecane

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Fig. 3

Database alignment using Tripos SYBYL-X 1.1

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Fig. 4

Total energy versus time for simulation of 1-bromotetradecane using the Tripos force field and constant temperature and pressure (NTP) mode (KE: kinetic energy; PE: potential energy; TIME (fs); PE (Kcals/mol); KE (Kcals/mol))

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Fig. 5

Graph of the observed and predicted values of WDS obtained by CoMFA model (both steric and electrostatic fields) for the test and training sets of compounds (Obs: observed WDS; Pred; predicted WDS)

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Fig. 6

CoMFA contour diagram for wear with embedded 1-bromotetradecane as reference. Green and yellow regions show where steric bulk is favored and disfavored, respectively.

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Fig. 7

CoMFA contour diagram for wear with embedded 2-nitrotoluene as reference. Green and yellow regions show where steric bulk is favored and disfavored, respectively.

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Fig. 8

CoMFA contour diagram for wear with embedded 1-bromotetradecane as reference for both steric and electrostatic fields. Green and yellow regions show where steric bulk is favored and disfavored, respectively. Blue region shows where positive charge is favored while red region shows where negative charge is favored.

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Fig. 9

CoMFA contour diagram for wear with embedded 2-nitrotoluene as reference for both steric and electrostatic fields. Green and yellow regions show where steric bulk is favored and disfavored, respectively. Blue region shows where positive charge is favored while red region shows where negative charge is favored.

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Fig. 10

Graph of observed and predicted values of WDS obtained by CoMSIA model (hydrophobic field) for the test and training sets of molecules (Obs: observed WDS; Pred: predicted WDS)

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Fig. 11

CoMSIA contour diagram for wear with embedded 1-bromotetradecane as reference. Green and yellow regions show where steric bulk is favored and disfavored, respectively.

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Fig. 12

CoMSIA contour diagram for wear with embedded 2-nitrotoluene as reference. Green and yellow regions show where steric bulk is favored and disfavored, respectively.

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Fig. 13

CoMSIA contour diagram for wear with embedded 1-bromotetradecane as reference. Purple and turquoise regions show where hydrophobic substitution is favored and disfavored, respectively.

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Fig. 14

CoMSIA contour diagram for wear with embedded 2-nitrotoluene as reference. Purple and turquoise regions show where hydrophobic substitution is favored and disfavored, respectively.

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