Investigation of the Impact of Cross-Polymerization on the Structural and Frictional Properties of Alkylsilane Monolayers Using Molecular Simulation

JE Black and AZ Summers and CR Iacovella and PT Cummings and C McCabe, NANOMATERIALS, 9, 639 (2019).

DOI: 10.3390/nano9040639

Cross-linked chemisorbed n-alkylsilane (CH3(CH2)(n-1)Si(OH)(3)) monolayers on amorphous silica surfaces have been studied and their structural properties and frictional performance were compared to those of equivalent monolayers without cross-linkages. The simulations isolated for the first time the effects of both siloxane cross-linkages and the fraction of chains chemisorbed to the surface, providing insight into a longstanding fundamental question in the literature regarding molecular-level structure. The results demonstrate that both cross- linkages and the fraction of chemisorbed chains affect monolayer structure in small but measurable ways, particularly for monolayers constructed from short chains; however, these changes do not appear to have a significant impact on frictional performance.

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