Volume 6 Supplement 1

9th German Conference on Chemoinformatics

Open Access

Molecular fragment dynamics study on the water-air interface behavior of non-ionic polyoxyethylene alkyl ether surfactants

  • Andreas Truszkowski1,
  • Annamaria Fiethen2,
  • Hubert Kuhn2,
  • Thomas Wiebringhaus3,
  • Achim Zielesny3 and
  • Matthias Epple1
Journal of Cheminformatics20146(Suppl 1):P9

DOI: 10.1186/1758-2946-6-S1-P9

Published: 11 March 2014

Molecular Fragment Dynamics (MFD) is a mesoscopic simulation technique based on Dissipative Particle Dynamics (DPD). Whereas DPD beads in general may not necessarily be identified with chemical compounds at all the MFD variant uses specific molecules or molecular fragments as its basic coarse-grained interacting entities (rather than the fine-grained atom types of Molecular Mechanics). MFD can be used to study formulations of drugs and active agents in oil, water and emulsions.

MFD simulations of the nonionic polyoxyethylene alkyl ether surfactants C6E6, C10E6, C12E6 and C16E6 at the water-air interface are performed to study their nanoscale structures and surface properties. The simulations of the self-aggregation of the polyoxyethylene alkyl ether surfactants lead to equilibrium nanoscale structures and computationally determined surface tensions which are in agreement with experimental data for different surfactant concentrations [1].

Figure 1

Authors’ Affiliations

(1)
Inorganic Chemistry and Center for Nanointegration, University of Duisburg-Essen
(2)
CAM-D Technologies
(3)
Institute for Bioinformatics and Chemoinformatics, Westphalian University of Applied Sciences

References

  1. Truszkowski A, Epple M, Fiethen A, Zielesny A, Hubert K: Molecular fragment dynamics study on the water-air interface behavior of non-ionic polyoxyethylene alkyl ether surfactants. Journal of Colloid and Interface Science. acceptedGoogle Scholar

Copyright

© Truszkowski et al; licensee Chemistry Central Ltd. 2014

This article is published under license to BioMed Central Ltd. This is an Open Access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/2.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. The Creative Commons Public Domain Dedication waiver (http://creativecommons.org/publicdomain/zero/1.0/) applies to the data made available in this article, unless otherwise stated.