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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
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 |
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| Divisions: | Faculty of Science > Chemistry Faculty of Science > Centre for Scientific Computing |
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| Journal or Publication Title: | Physical Chemistry Chemical Physics | ||||
| Publisher: | Royal Society of Chemistry | ||||
| ISSN: | 1463-9076 | ||||
| Official Date: | 2010 | ||||
| Dates: |
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| 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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