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Soft Matter and Biological Physics

Eur. Phys. J. E 6, 409-419 (2001)

A generic computer model for amphiphilic systems

T. Soddemann, B. Dünweg and K. Kremer

Max Planck Institute for Polymer Research, Ackermannweg 10, D-55128 Mainz, Germany


(Received 27 July 2001 and Received in final form 1 November 2001 )

We present a simple but versatile off-lattice model for computer simulation studies of amphiphilic systems, constructed mainly for the purpose of computational efficiency. The surfactant molecules are modeled as A-B dimers, where unlike species repel each other, while identical species are also subject to an attraction whose strength drives the various ordering phenomena. This latter potential has been tuned for a good match of interparticle distances, while its short range facilitates fast force calculations. The most important properties of the model are investigated by Molecular Dynamics simulation. In particular, we study the stability of the fluid ordered lamellar phase, as well as the unmixing of the binary fluid of pure A and B.

82.70.Uv - Surfactants, micellar solutions, vesicles, lamellae, amphiphilic systems (hydrophilic and hydrophobic interactions).
61.20.Ja - Computer simulation of liquid structure.
64.70.Md - Transitions in liquid crystals.
64.75.+g - Solubility, segregation, and mixing; phase separation.

© EDP Sciences, Società Italiana di Fisica, Springer-Verlag 2001