This work provides new infor mation of the micelle monomer chain conformations. To study the over all stability of the micelle much longer sim ulations must be used. Presumable simulations extending to the nanosecond scale will be needed for this purpose. The inter atomic interactions were described by Lennard-Jones and Coulomb terms. All atoms have been included for the octanoate monomer molecule.
Current simulations differ from the pr evious work at least in the following way.
No a rtificial pressure is introduced into the system to constrain the micelle into a spherical structure. The charges used for the octanoate monomer are reported in Tabl e 1, with reference to the identification of the atoms of the surfactant given i n Figure 1. The preparation of the system was done with care. During the next step a spherical micelle containing 15 octanoate mon omer molecules was placed into the centre of the water cube with the polar head groups pointing to the sphere surface. All overlapping water molecules were remo ved.