Layers of semiflexible chain molecules endgrafted at interfaces: An off-lattice Monte Carlo simulation

Abstract

A coarse-grained model for surfactant chain molecules at interfaces in the high density regime is studied using an off-lattice Monte Carlo technique. The surfactant molecules are modeled as chains consisting of a small number (e.g., seven) of effective monomers. For the modeling of lipid monolayers, each effective monomer is thought to represent several CH2 groups of the alkane chain, but applications of the model to other polymers end grafted at solid surfaces also should be possible. The head segments are restricted to move in the adsorption plane, but otherwise do not differ from the effective monomers, which all interact with Lennard-Jones potentials. Bond angle and bond length potentials take into account chain connectivity and chain stiffness. The advantage of this crude model is that its phase diagram can be studied in detail. Temperature scans show two phase transitions, a tilting transition at low temperatures between a tilted and an untilted phase, and a melting transition at high temperatures where the lattice of head groups loses its crystalline order.