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Int. J. Mol. Sci. 2004, 5(1), 13-34; doi:10.3390/i5010013

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

State Key Laboratory of Tribology, Tsinghua University, Beijing 100084, P.R. China
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Received: 16 April 2003 / Accepted: 16 October 2003 / Published: 26 December 2003
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Abstract

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.
Keywords: Lubrication chemistry; DFT; chemical reactivity indices; electronic structural principle; tribochemistry; mechanochemistry Lubrication chemistry; DFT; chemical reactivity indices; electronic structural principle; tribochemistry; mechanochemistry
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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MDPI and ACS Style

Shenghua, L.; He, Y.; Yuansheng, J., 1. Lubrication Chemistry Viewed from DFT-Based Concepts and Electronic Structural Principles. Int. J. Mol. Sci. 2004, 5, 13-34.

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