Quantum mechanochemistry understanding of tribochemical reactions

Abstract

The conceptual framework of quantum mechanochemistry for tribochemical and mechanochemical systems has been developed that is constructed from density functional theory, Lewis acid-base theory (particularly Lewis acid-base reaction chemistry theory), minimisation of energy gaps of solids (metals and non-metals) and frontier molecular orbitals of chemical systems (atoms, radicals, ions, molecules and macromolecular assemblies) under shearing stress, and exoelectron emission in sliding contacts. Quantum mechanochemistry is oriented to understand fundamental issues in tribochemistry and lubrication chemistry, and to formulate tribochemical design principles for lubrication excellence of tribochemical systems. Quantum mechanochemistry concepts and principles are also expected to shed light on the interaction chemistry of additive components and packages in lubricants for tribometric addition and synergism.

Keywords

QUANTUM CHEMISTRY MECHANOCHEMISTRY TRIBOCHEMISTRY LUBRICATION CHEMISTRY LUBRICANTS AND ADDITIVES CHEMISTRY LEWIS ACID-BASE REACTION CHEMISTRY

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