Abstract
In this chapter, series of molecular simulations of molybdenum disulfide, which achieves superlow friction was discussed. Decomposition reaction of molybdenum dithiocarbamate (MoDTC) used as an additive in engine oils was firstly investigated by hybrid quantum chemical/classical molecular dynamics method and the result showed that molybdenum disulfide cluster was eventually formed on a nascent iron surface. Molybdenum disulfide film formation from MoDTC-derived molybdenum disulfide cluster was then studied. This simulation result suggests that the self-organization phenomenon caused by external shear is necessary to form the lamellar crystal structure of molybdenum disulfide that achieves superlow friction. Mechanism of this superlow friction was recognized as electrostatic repulsive interaction between molybdenum disulfide sheets and misfit angle formation. Important relationship between structure and function of molybdenum disulfide was finally summarized in a schematic illustration.
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