Journal of Adhesion, Vol.66, No.1, 203-228, 1998
The computational molecular modelling of organosilane primers
The adhesion of a series of organosilanes, with varying lengths of alkyl chain, adsorbed on different metal-oxide substrates, have been modelled using a computational molecular dynamics (MD) approach. The silanes modelled were: (a) the fully-hydrolysed version of gamma-glycidoxypropyltrimethoxysilane (GPMS), (b) the fully-hydrolysed version of gamma-glycidoxydecyltrimethoxysilane (GDMS), and (c) the fully-hydrolysed version of gamma-glycidoxyeicosyltrimethoxysilane (GEMS). The substrates were corundum (alpha-Al2O3), an amorphous form of aluminium oxide (amorphous alumina, Al2O3) and haematite (Fe2O3). We have modelled (a) the effect of varying the length of the alkyl chain, (b) the effect of the type of substrate and (c) the effect of water attacking the organosilane/ metal-oxide interface. Wherever possible, the results from the MD simulations have been compared with results from experimental studies, and very good agreement has been found between the theoretical predictions and the experimental results.
Keywords:SIMULATION;WATER