| The thesis reported the relationship between lubricant molecule structures and properties, the mechanism of lubrication, and its polarity base choice, non-polarity base design by use of quantum-chemical calculation method in accordance with solid superficial composition and lubricate requirement.The viscosity and surface tension of lubricant have been qualitatively analyzed and predicted by means of partial least squares (PLS) method and quantitatively calculated using artificial neural network(ANN) with structural parameters as features. The structural parameters involved distribution coefficient, molecular volume. The qualitatively or quantitatively calculated results are in agreement with experimental results.The calculated the models of alcohol and amine adsorbing on the surface of aluminium by ab initio method were proposed, We researched the mechanism of lubricant molecule adsorbing on aluminum surface according to the changes of system energy and the structural parameters of adsorbing position. We calculated the models of adsorbing on aluminum surface for alcohol and amine which carbon atom number is from 6 to 20 by means of the same method, and discussed the non-polarity base structures impact on lubricating properties, according to the frontier orbital energy levels,the net charge of atom,the formation heat of complex,the full Mulliken population between organic compound and metal.We investigated alcohol, acid, amine, ester and several kinds of normal metal clusters by using the HF-LCAO-MO method for the lubricate mechanism of different polarity bases, through the frontier orbital energy levels and its composition.The quantum-chemical calculated results are in agreement with experimental dates basically. It provide reliable reference dates and theoretical methods for lubricant additive molecule design. At the same time, there is a certain helpful to study of the relationship between molecular structures and properties for other lubricant additives.
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