Compression speed, effect, dynamic

Motivated by this recent interest in monolayer lubricants, molecular dynamics (MD) simulations have been used to examine monolayers of w-alkanes that are chemically bound or anchored to diamond substrates. A new empirical-potential energy function, which is capable of modeling chemical reactions in hydrocarbons of all phases, has been developed for this work (15). A single-wall, capped armchair nanotube is used to indent these hydrocarbon monolayers and to investigate friction. The effects of tip flexibility and tip speed on indentation and friction are examined. Particular attention will be paid to the formation of defects and bond rupture (and formation) during the course of the simulations. Previous MD simulations have examined the structure (16-18) and compression of -alkanethiols on Au (19,20). The major difference between those studies and the work discussed here is that irreversible chemical changes (or changes in hybridization associated with bond rupture and formation) are possible in these studies. 

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