Next Article in Journal
Proceedings of the 9th Electronic Computational Chemistry Conference
Previous Article in Journal
Structure, Stability and Interaction Studies on Schiff Base Analogue Systems
Int. J. Mol. Sci. 2004, 5(1), 13-34; doi:10.3390/i5010013
Article

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

* ,  and 1
Received: 16 April 2003; Accepted: 16 October 2003 / Published: 26 December 2003
Download PDF [269 KB, uploaded 19 June 2014]
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 which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Export to BibTeX |
EndNote


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.

AMA Style

Shenghua L, He Y, Yuansheng J, 1. Lubrication Chemistry Viewed from DFT-Based Concepts and Electronic Structural Principles. International Journal of Molecular Sciences. 2004; 5(1):13-34.

Chicago/Turabian Style

Shenghua, Li; He, Yang; Yuansheng, Jin, 1. 2004. "Lubrication Chemistry Viewed from DFT-Based Concepts and Electronic Structural Principles." Int. J. Mol. Sci. 5, no. 1: 13-34.


Int. J. Mol. Sci. EISSN 1422-0067 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert