Eur. Phys. J. E 6, 409-419 (2001)
A generic computer model for amphiphilic systems
T. Soddemann, B. Dünweg and K. KremerMax Planck Institute for Polymer Research, Ackermannweg 10, D-55128 Mainz, Germany soddeman@pha.jhu.edu
(Received 27 July 2001 and Received in final form 1 November 2001 )
Abstract
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
