A molecular dynamics simulation of the structure and properties of a self assembled monolayer formed from an amphiphilic polymer on a water surface

The polymer poly (3-octyl-3′-oxanoyl thiophene) has alternating hydrophobic octyl and hydrophilic oxanoyl side chains in the "3" positions of the thiophene rings, rendering it an interesting amphiphilic electro-active material. The application of compression on the amphiphilic polymer (whi...

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Bibliographic Details
Published in:Molecular simulation 2005-12, Vol.31 (14-15), p.987-997
Main Authors: Leith, D., Morton-Blake, D. A.
Format: Article
Language:English
Subjects:
Amphiphilic polymer
Chain conformations
Molecular dynamics
Self-assembled monolayer
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Summary:The polymer poly (3-octyl-3′-oxanoyl thiophene) has alternating hydrophobic octyl and hydrophilic oxanoyl side chains in the "3" positions of the thiophene rings, rendering it an interesting amphiphilic electro-active material. The application of compression on the amphiphilic polymer (which forms self-assembled monolayers (SAMs) on a water surface) is investigated by molecular dynamics (MDs). It is found that there is a range of surface pressures in which the material possesses lattice order. As the compression is increased beyond a critical value breakdown occurs leading to the rupture of the surface layer. The results of the dynamics are interpreted via atomic plots, atom-pair radial distribution functions (RDF), torsional distribution functions and by monitoring some of the dihedral angles as functions of time.
ISSN:0892-7022
1029-0435
DOI:10.1080/08927020500328050