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Issue 22, 2000
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Molecular modelling of surfactant monolayers under constraints derived from neutron reflectance measurements

David J. Barlow,*a  Abdul-Mueed Muslim,a  John R. P. Webster,b  Jeffrey Penfold,b  Clare M. Hollinsheada  and  M. Jayne Lawrencea 
Author affiliations

* Corresponding authors

a Pharmacy Department, King's College London, London, UK
E-mail: dave.barlow@kcl.ac.uk

b Rutherford Appleton Laboratory, Didcot, Oxon, UK

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.

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Publication details

The article was received on 28 Apr 2000, accepted on 12 Jul 2000 and first published on 15 Aug 2000


Article type: Paper
DOI: 10.1039/B003437L
Citation: Phys. Chem. Chem. Phys., 2000,2, 5208-5213
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    Molecular modelling of surfactant monolayers under constraints derived from neutron reflectance measurements

    D. J. Barlow, A. Muslim, J. R. P. Webster, J. Penfold, C. M. Hollinshead and M. Jayne Lawrence, Phys. Chem. Chem. Phys., 2000, 2, 5208
    DOI: 10.1039/B003437L

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