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Templates for wax deposition?

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San-Miguel, Miguel A. and Rodger, P. Mark (2010) Templates for wax deposition? Physical Chemistry Chemical Physics, Vol.12 (No.15). pp. 3887-3894. doi:10.1039/b920945j

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Official URL: http://dx.doi.org/10.1039/b920945j

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Abstract

Molecular dynamics simulations have been used to study the behaviour of a liquid mixture of octacosane and heptane between two planar hematite surfaces; one of the surfaces was coated by a monolayer of an imidazoline-based corrosion inhibitor (CI). It was found that the octacosane could be inserted into the CI monolayer when it was aligned with the alkyl tails of the CIs, but the rate for such an insertion was slow. Potential of mean force calculations confirmed that there is a free energy barrier to insertion of octacosane into the CI film, and identified a secondary minimum about 13 angstrom from the surface as a metastable intermediate for insertion. A much more rapid process was adsorption of the octacosane onto the exposed hematite (10 (1) over bar2) surface, forming multiple layers and with a packing that was reminiscent of the octacosane crystal structure but with an orientation that matched the topology of the haematite surface.

Item Type: Journal Article
Subjects: Q Science > QD Chemistry
Q Science > QC Physics
Divisions: Faculty of Science > Chemistry
Faculty of Science > Centre for Scientific Computing
Journal or Publication Title: Physical Chemistry Chemical Physics
Publisher: Royal Society of Chemistry
ISSN: 1463-9076
Official Date: 2010
Dates:
DateEvent
2010Published
Volume: Vol.12
Number: No.15
Number of Pages: 8
Page Range: pp. 3887-3894
DOI: 10.1039/b920945j
Status: Peer Reviewed
Publication Status: Published
Access rights to Published version: Restricted or Subscription Access
Funder: Engineering and Physical Sciences Research Council (EPSRC)
Grant number: GR/L73739 (EPSRC)

Data sourced from Thomson Reuters' Web of Knowledge

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