Investigation of the impact of cross-polymerization on the structural and frictional properties of alkylsilane monolayers using molecular simulation

Jana E. Black, Andrew Z. Summers, Christopher R. Iacovella, Peter T. Cummings, Clare McCabe*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

9 Citations (Scopus)

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.

Original languageEnglish
Article number639
JournalNanomaterials
Volume9
Issue number4
DOIs
Publication statusPublished - Apr 2019

Keywords

  • Adsorption
  • Chemisorption
  • Cross-polymerization
  • Molecular dynamics
  • Physisorption
  • Self-assembled monolayers
  • Surface science
  • Tribology

ASJC Scopus subject areas

  • Chemical Engineering(all)
  • Materials Science(all)

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