Lubrication Chemistry Viewed from DFT-Based Concepts and Electronic Structural Principles

International Journal of Molecular Sciences

Li Shenghua¹  Yang He² 

[1] State Key Laboratory of Tribology, TsinghuaUniversity, Beijing 100084, P.R. China Tel.: [phone], Fax: [phone], E-mail

关键词: Lubrication chemistry;    DFT;    chemical reactivity indices;    electronic structural principle;    tribochemistry;    mechanochemistry.;   

DOI  :  10.3390/i5010013

来源: mdpi

【 摘 要 】

Fundamental molecular issues in lubrication chemistry were reviewed under categories of solution chemistry, contact chemistry and tribochemistry. By introducing the Density Functional Theory(DFT)-derived chemical reactivity parameters (chemical potential, electronegativity, hardness, softness and Fukui function) and related electronic structural principles (electronegativity equalization principle, hard-soft acid-base principle, and maximum hardness principle), their relevancy to lubrication chemistry was explored. It was suggested that DFT, theoretical, conceptual and computational, represents a useful enabling tool to understand lubrication chemistry issues prior to experimentation and the approach may form a key step in the rational design of lubrication chemistry via computational methods. It can also be optimistically anticipated that these considerations will gestate unique DFT-based strategies to understand sophisticated tribology themes, such as origin of friction, essence of wear, adhesion in MEMS/NEMS, chemical mechanical polishing in wafer manufacturing, stress corrosion, chemical control of friction and wear, and construction of designer tribochemical systems.

【 授权许可】

Unknown   
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