A Molecular Dynamics Investigation of Compressed Aqueous Alkanoate Monolayers

Molecular dynamics are conducted on a dodecanoic acid monolayer/aqueous surface. Surface pressure is controlled by imposing constant-volume conditions for series of lengths of the square slab constituting the MD cell. The response of the alkanoate chains to the pressure is followed by examining vari...

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Bibliographic Details
Published in:Molecular simulation 2003-09, Vol.29 (9), p.535-547
Main Authors: Bergin, Ciara, Morton-Blake, D.A.
Format: Article
Language:English
Subjects:
Alkanoate Chains
Amphiphiles
Conformational Order
Molecular Dynamics
Monolayer
Surface Pressure
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Summary:Molecular dynamics are conducted on a dodecanoic acid monolayer/aqueous surface. Surface pressure is controlled by imposing constant-volume conditions for series of lengths of the square slab constituting the MD cell. The response of the alkanoate chains to the pressure is followed by examining various computed quantities that monitor their conformational order. These include atom-pair radial distribution functions, chain torsional angles, energies, atomic densities perpendicular to the interface, diffusivities and atomic plots. These quantities lead to chain separations which in the range 4-5 Å implying order when the alkanoate chains have a mean area of 0.18 nm 2.
ISSN:0892-7022
1029-0435
DOI:10.1080/0892702031000138051