THE COMPUTATIONAL MOLECULAR MODELING OF ORGANOSILANE PRIMERS

The adhesion of a series of organosilanes, with varying lengths of alk yl chain, adsorbed on different metal-oxide substrates, have been mode lled using a computational molecular dynamics (MD) approach. The silan es modelled were: (a) the fully-hydrolysed version of gamma-glycidoxyp ropyltrimethoxysilane (GPMS), (b) the fully-hydrolysed version of gamm a-glycidoxydecyltrimethoxysilane (GDMS), and (c) the fully-hydrolysed version of gamma-glycidoxyeicosyltrimethoxysilane (GEMS). The substrat es 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 organ osilane/ metal-oxide interface. Wherever possible, the results from th e MD simulations have been compared with results from experimental stu dies, and very good agreement has been found between the theoretical p redictions and the experimental results.