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

ABSTRACT: 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.

SUBMITTER: Black JE

PROVIDER: S-EPMC6523262 | biostudies-literature | 2019 Apr

REPOSITORIES: biostudies-literature

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

Black Jana E JE Summers Andrew Z AZ Iacovella Christopher R CR Cummings Peter T PT McCabe Clare C

Nanomaterials (Basel, Switzerland) 20190419 4

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 f ...[more]

PMID: 31010181

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