A generic computer model for amphiphilic systems

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.