Continuum Monte Carlo Simulation at Constant Pressure of Stiff Chain Molecules at Surfaces

R. Hilfer; F. M. Haas

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arXiv · cond-mat/9608096

Continuum Monte Carlo Simulation at Constant Pressure of Stiff Chain Molecules at Surfaces

R. Hilfer·F. M. Haas

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Abstract

Continuum Monte-Carlo simulations at constant pressure are performed on short chain molecules at surfaces. The rodlike chains, consisting of seven effective monomers, are attached at one end to a flat twodimensional substrate. It is found that the model exhibits phases similar to the liquid condensed and liquid expanded phases of Langmuir monolayers. The model is investigated here for a wide range of pressures and temperatures using a special form of constant pressure simulation compatible with the symmetry breaking during tilting transitions in the liquid condensed phases. At low pressures the chains undergo a tilting transition exhibiting tilt directions towards nearest and also next nearest neighbours depending on temperature. At elevated temperatures and low pressure the film enters a fluidlike phase similar to whose surface area per molecule is in rough quantitative agreement with that of the liquid expanded phase observed in experiment.

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R. Hilfer, F. M. Haas. 1996-08-22. Continuum Monte Carlo Simulation at Constant Pressure of Stiff Chain Molecules at Surfaces. https://arxiv.org/abs/cond-mat/9608096

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