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You are here: Home Science & Projects Deisa Extreme Computing Initiative Projects 2009 - 2010 Ab initio simulations of tribochemical reactions

Ab initio simulations of tribochemical reactions

Research Area Materials Science
Principal Investigator(s) Maria Clelia Righi
  • INFM-CNR S3, Modena, Italy


Tribochemichal reactions play a central role in determining the tribological properties of materials, because they modify the termination of sliding surfaces, with consequent modifications of their properties of adhesion, resistance to wear and friction coefficient. This is the basic principle for the functionality of chemical additives which are present in motor oils, and it also explains the influence of ambient conditions, in particular of air humidity, on the frictional properties of carbon-based materials. Tribochemical reactions are complex problem, involving dissipation of frictional energy, shear strains, high pressures, molecular confinement, and are difficult to be described by experiments. The aim of the present project is to apply ab initio simulations to provide understanding on tribochemical reactions. The quantum-mechanical parameter-free description offers the possibility to open a window on the complex scenario of tribochemical processes. In this project we will considered diamond sliding interfaces interacting which water, which represent a well defined problem of strategic interest for present research in nanotribology. Our simulations will be a fundamental computational benchmark for the study of problems of tribochemestry.

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