Home Physical Sciences Mesoscale Computer Simulations on the Phase Behavior of the Non-Ionic Surfactant C12E5
Article
Licensed
Unlicensed Requires Authentication

Mesoscale Computer Simulations on the Phase Behavior of the Non-Ionic Surfactant C12E5

  • S. G. Schulz , U. Frieske , H. Kuhn , G. Schmid , F. Müller , C. Mund and J. Venzmer
Published/Copyright: May 5, 2013
Become an author with De Gruyter Brill

Abstract

Dissipative Particle Dynamics is a mesoscopic simulation method which allows to predict the self-assembly of amphiphilic polymers and surfactants. It was possible to reproduce the phase behavior of the non-ionic surfactant C12E5 in water. The three different phases L1, La and L2 could be characterized with Dissipative Particle Dynamics.

Kurzfassung

Die Dissipative Partikel Dynamik ist eine mesoskopische Simulationsmethode, die eine Vorhersage der Selbstanordung von amphiphilen Polymeren und Tensiden erlaubt. Es war möglich das Phasenverhalten des nichtionogenen Tensids C12E5 in Wasser zu reproduzieren. Die drei unterschiedlichen Phasen L1, La und L2 konnten mit der Dissipativen Partikel Dynamik charakterisiert werden.


Correspondence to Sarah G. Schulz, AlCove Molecular Dynamics GmbH Am Wiesenbusch 2 D-45966 Gladbeck Germany Tel.: ++49-(0) 201-183-39 05 Fax: ++49-(0) 201-183-28 26 E-mail:

Sarah G. Schulz (1978) studied chemistry at the Gerhard — Mercator — University — Duisburg and the McMaster University (Hamilton, ON, Canada). She obtained her Diploma in 2002 and is presently a Ph.D. student at the University Duisburg-Essen (Campus Essen). Since 2002 she is working for a company dealing with contract research in the field of molecular modeling. Her main research interests are molecular modeling computer simulations of the self-assembly of molecules in solution and at interfaces.

Ulf Frieske (1973) studied chemistry and received his Diploma Degree in 2003 in Physical Chemistry at the University of Essen (Germany), where he is presently a Ph.D. student. His main research interests are the development and evaluation of computer models for simulation of colloids and mesoscopic phases in fluids.

Hubert Kuhn (1961) obtained his degree from the University of Münster (1992) in Theoretical Organic Chemistry. After working a period at the chamber of commerce in Wuppertal (Germany) in the scope of environmental chemistry he changed to the University of Essen. In 1995 he established a Molecular Modeling group at the University of Essen. His research topics are focused on the application of computer simulation in Colloid Chemistry. His main scientific interest is the molecular dynamics computer simulation of complex molecular systems in aqueous solution and interface properties of surfactant films. In 2002 Dr Kuhn established a company dealing with contract research in the field of molecular modeling.

Günter Schmid (1937) studied chemistry at the University of Munich. He received his Diploma in 1962 and his Doctor's Degree in Inorganic Chemistry in 1965, both at the University of Munich. In 1966 he moved to the University of Marburg, Germany, and finished his Habilitation in 1969. 1971 he got a professorship at the University of Marburg and then he moved to the University of Essen, Germany, where he became the director of the Institute for Inorganic Chemistry (1977). His main research interests include the synthesis and investigation of large transition metal clusters and colloids, the generation of three-, two- and one-dimensional arrangements of quantum dots, the heterogeneous catalysis, and nanotechnology.

Felix Müller (1964) obtained a Ph.D. in Organic Chemistry from the University of Münster in 1992. After working as a management consultant he joined Th. Goldschmidt AG, Essen, in 1993. There he started in the applied research department of the surfactants business unit and currently is technical director of the HOME CARE business unit of Th. Goldschmidt AG. His scientific interest is in novel surfactant and emulsion systems, silicone surfactants and organic performance additives for home care applications.

Christian Mund (1969) studied chemistry and received his Doctor's Degree at the University of Essen. In 2002 he joined the Research Department of the Business Unit Oligomers & Silicones of Degussa AG. His activities are focused on the investigation of the physico-chemical processes responsible for the performance of specialty additives.

Joachim Venzmer (1960) studied chemistry at the Johannes Gutenberg-University in Mainz. After receiving his PhD in 1991, he joined Central Research of Th. Goldschmidt AG in Essen, which became a part of Degussa AG newly formed in 2001. His main interest is in controlling processes at interfaces by applying interfacially active additives. At the present, he is responsible for the Applied Research group within the Research Department of the Business Unit Oligomers & Silicones.


References

1 Schulz, S. G., Kuhn, H., Schmid, G., Mund, C. and Venzmer, J.: J Colloid Polym Sci (2004), in press.Search in Google Scholar

2 Ryjkina, E., Kuhn, H., Rehage, H.Müller, F. and Peggau, J.: Angew. Chemie114 (2002) 1025.10.1002/1521-3757(20020315)114:6<1025::AID-ANGE1025>3.0.CO;2-HSearch in Google Scholar

3 Jury, S., Bladon, P., Cates, M., Krishna, S., Hagen, M., Ruddock, N. and Warren, P.: Phys. Chem. Chem. Phys.1 (1999) 205.10.1039/a809824gSearch in Google Scholar

4 Espagnol, P. and Warren, P.: Europhys. Lett.30 (1995) 191.10.1209/0295-5075/30/4/001Search in Google Scholar

5 Hoogerbrugge, P. and Koelman, J.: Europhys. Lett.19 (1992) 155.10.1209/0295-5075/19/3/001Search in Google Scholar

6 Groot, R. D. and WarrenP. B.: J. Chem. Phys.107 (1997) 4423.10.1063/1.474784Search in Google Scholar

7 Tonegawa, A., Ohno, K., Matsuura, H., Yamada, K. and Okuda, T.: J. Phys. Chem. B106 (2002) 13211.10.1021/jp021760uSearch in Google Scholar

8 Flory, P.: Principles of Polymer Chemistry, Cornell University Press, Ithaca, New York (1953).Search in Google Scholar

9 Fan, C., Olafson, B., Blanco, M. and Hsu, H.: Macromolecules25 (1992) 3667.10.1021/ma00040a010Search in Google Scholar

10 Sun, H.: J. Phys. Chem.102 (1998) 7338.Search in Google Scholar

Received: 2004-7-14
Published Online: 2013-05-05
Published in Print: 2004-11-01

© 2004, Carl Hanser Verlag, München

Downloaded on 16.2.2026 from https://www.degruyterbrill.com/document/doi/10.3139/113.100228/html
Scroll to top button