F. M. Haas, R. Hilfer, K. Binder
The Journal of Physical Chemistry 100 (37), 15290-15300 (1996)
Friday, April 12, 1996
Semiflexible amphiphilic molecules end-grafted at a flat surface are modeled by a bead-spring chain with stiff bond angle potentials. Constant density Monte Carlo simulations are performed varying temperature, density, and chain length of the molecules, whose effective monomers interact with Lennard-Jones potentials. For not too large densities and low temperatures the monolayer is in a quasi-two-dimensional crystalline state, characterized by uniform tilt of the (stretched) chains. Raising the temperature causes a second-order transition into a (still solid) phase with no tilt. For the first time, finite size scaling concepts are applied to a model of a surfactant monolayer, and it is found that the technique in this case again is useful to locate the transition more precisely. For comparison, also a one-dimensional version of the model is studied, and directions for future extensions of this modeling are discussed.
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