%0 Journal Article
%T Investigation of the Impact of Cross-Polymerization on the Structural and Frictional Properties of Alkylsilane Monolayers Using Molecular Simulation
%A Andrew Z. Summers
%A Christopher R. Iacovella
%A Clare McCabe
%A Jana E. Black
%A Peter T. Cummings
%J Archive of "Nanomaterials".
%D 2019
%R 10.3390/nano9040639
%X Cross-linked chemisorbed n-alkylsilane (CH3(CH2)n£¿1Si(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
%K molecular dynamics
%K tribology
%K surface science
%K self-assembled monolayers
%K cross-polymerization
%K adsorption
%K chemisorption
%K physisorption
%U https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6523262/