Simulation of the structure of organosilane film coatings

Hayes, Robert A., Watson, G. W. and Willock, David James ORCID: https://orcid.org/0000-0002-8893-1090 2006. Simulation of the structure of organosilane film coatings. Molecular Simulation 32 (12-13) , pp. 1095-1101. 10.1080/08927020601052898

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Abstract

Organosilane compounds are easily coated onto metal and oxide substrates to form protective coatings. In this contribution we consider the intrinsic stability of these films using the surfaces of iron to define 2D arrangements of the molecules within a film. Molecular dynamics simulation is used to analyse the packing energy and structure of the resulting films for two example organosilane molecules differing in chain length. The longer chain is found to form structures with higher absolute values of the packing energy.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Chemistry Cardiff Catalysis Institute (CCI)
Subjects:	Q Science > QD Chemistry
Uncontrolled Keywords:	Organosilane compounds, Intrinsic stability, Molecular dynamics, Packing energy
Publisher:	Taylor & Francis
ISSN:	0892-7022
Last Modified:	18 Oct 2022 13:34
URI:	https://orca.cardiff.ac.uk/id/eprint/14377

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