Molecular modelling of surfactant monolayers under constraints derived from neutron reflectance measurements

Barlow, David and Muslim, Abdul-Mueed and Webster, John and Penfold, Jeffrey and Hollinshead, Clare and Lawrence, M. Jayne (2000) Molecular modelling of surfactant monolayers under constraints derived from neutron reflectance measurements. Physical Chemistry Chemical Physics, 2 . pp. 5208-5213. ISSN UNSPECIFIED

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Abstract

Reverse Monte Carlo simulations have been carried out to provide molecular-level detail on the structures of three different lipid and surfactant monolayers of particular relevance in the design and development of drugs and drug delivery systems. The simulations were performed using the SURFISS program, with the orientations and conformations of the molecules in the monolayers optimised iteratively using constraints furnished from neutron reflectance-derived volume fraction profile data. The three systems modelled involve the monolayers formed at the air/water interface by the synthetic surfactants N,N-dimethyldodecylamine-N-oxide and 1,2-di-O-octadecyl-rac-glyceryl-3-(ω-methoxydodecaoxyethylene) and the self-assembled layer of dimyristoylphosphatidylcholine adsorbed onto silicon hydrophobized by treatment with octadecyltrichlorosilane.

Item Type:Article
Additional Information:Reverse Monte Carlo simulations have been carried out to provide molecular-level detail on the structures of three different lipid and surfactant monolayers of particular relevance in the design and development of drugs and drug delivery systems. The simulations were performed using the SURFISS program, with the orientations and conformations of the molecules in the monolayers optimised iteratively using constraints furnished from neutron reflectance-derived volume fraction profile data. The three systems modelled involve the monolayers formed at the air/water interface by the synthetic surfactants N,N-dimethyldodecylamine-N-oxide and 1,2-di-O-octadecyl-rac-glyceryl-3-(ω-methoxydodecaoxyethylene) and the self-assembled layer of dimyristoylphosphatidylcholine adsorbed onto silicon hydrophobized by treatment with octadecyltrichlorosilane.
Keywords:neutron reflectivity, octadecyltrichlorosilane, hydrophobized silicon, surfactant monolayer
Subjects:C Biological Sciences > C770 Biophysical Science
C Biological Sciences > C790 Molecular Biology, Biophysics and Biochemistry not elsewhere classified
Divisions:College of Science > School of Life Sciences
ID Code:3043
Deposited By: Clare Miller
Deposited On:28 Jul 2010 10:36
Last Modified:13 Mar 2013 08:43

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