Summary
Stiff rod-like chain molecules with harmonic bond length potentials and trigonometric bond angle potentials are used to model Langmuir monolayers at high densities. One end of the rod-like molecules is strongly bound to a flat two-dimensional substrate which represents the air-water interface. A ground-state analysis is performed which suggests phase transitions between phases with and without collective uniform tilt. Large-scale off-lattice Monte Carlo simulations over a wide temperature range show in addition to the tilting transition the presence of a strongly constrained melting transition at high temperatures. The latter transition appears to be related to two-dimensional melting of the head group lattice. These findings show that the model contains both, two- and three-dimensional ergodicity breaking solidification transitions. We discuss our findings with respect to experiment.
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Hilfer, R., Haas, F.M. & Binder, K. Continuum Monte Carlo simulation of phase transitions in rod-like molecules at surfaces. Il Nuovo Cimento D 16, 1297–1303 (1994). https://doi.org/10.1007/BF02458816
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DOI: https://doi.org/10.1007/BF02458816