Hostname: page-component-7c8c6479df-hgkh8 Total loading time: 0 Render date: 2024-03-28T17:05:56.958Z Has data issue: false hasContentIssue false

Molecular Modeling Computer Simulations of Organic Polymers: A Novel Computer Simulation Technique to Characterize Nanostructured Materials

Published online by Cambridge University Press:  01 February 2011

Sarah G. Schulz
Affiliation:
AlCove -Molecular Dynamics- GmbH, Am Wiesenbusch 2, D-45966 Gladbeck, Germany Department of Inorganic Chemistry, University Duisburg-Essen, Essen, Germany
Hubert Kuhn
Affiliation:
Department of Inorganic Chemistry, University Duisburg-Essen, Essen, Germany
Günter Schmid
Affiliation:
AlCove -Molecular Dynamics- GmbH, Am Wiesenbusch 2, D-45966 Gladbeck, Germany
Get access

Abstract

The understanding and prediction of complex nanostructured self-assemblies such as colloidal suspensions, micelles, immiscible mixtures, microemulsions, etc., represent a challenge for conventional methods of simulation due to the presence of different time scales in their dynamics.

We have recently successfully applied a novel computer simulations technique, Dissipative Particle Dynamics (DPD), to model the behavior of diblockcopolymers at the water/oil interface. With the use of a simple model we have performed simulations of polymer/water/oil systems at different concentrations.

We present the results of nanoscale “coarse-grained” simulations with DPD. DPD is a mesoscale simulation technique that has been introduced in order to simulate three-dimensional structures of organic polymer aggregates.

In DPD the polymer is modeled using particles which are interacting by conservative, dissipative and random forces. Particles are not regarded as molecules but rather as droplets or nanoclusters of molecules.

We have successfully applied this technique to simulate the three-dimensional structures of microemulsions, e.g. the bicontinuous phase of a surfactant in water and oil, in domains of less than 100 nm. The different structures of the polymer/water/oil system were effectively characterized with DPD and are in remarkable agreement with the experiment.

The DPD method proofed to be a reliable tool to get a better understanding of the nanostructure of self-assemblies and is therefore applicable to support the often complicated experiments or even to obtain experimentally unavai1able data.

Type
Research Article
Copyright
Copyright © Materials Research Society 2004

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

REFERENCES

1. Ryjkina, E., Kuhn, H., Rehage, H., Müller, F., Peggaus, J., Angew. Chemie, 114 (6), 1025 (2002).Google Scholar
2. Espagnol, P., Warren, P., Euerophys. Lett., 30, 191 (1995).Google Scholar
3. Hoogerbrugge, P., Koelman, J., Europhys. Lett., 19, 155160 (1992).Google Scholar
4. Groot, R.D. and Warren, P.B., J. Chem. Phys., 107, 4423 (1997).Google Scholar
5. Flory, P., Principles of Polymer Chemistry, (Cornell University Press, Ithaca, New York, 1953).Google Scholar
6. Fan, C., Olafson, B., Blanco, M., Hsu, H., Macromolecules, 25, 3667 (1992).Google Scholar
7. Sun, H., J. Phys. Chem., 102, 7338 (1998).Google Scholar
8. Dörfler, H.-D., Grenzflächen- und Kolloidchemie, (VCH, Weinheim, 1994)Google Scholar
9. Degussa Company, research department.Google Scholar