Conformation of amphiphilic molecules grafted or adsorbed on a solid substrate: Monte Carlo simulation

Abstract

We develop a novel algorithm for Monte Carlo (MC) simulation of two microscopic models for monolayers of amphiphilic molecules; in the first model polar heads of the amphiphiles are grafted on to a solid substrate whereas in the second the polar heads are adsorbed on a solid substrate. In both models the hydrophobic tails are in the air above the substrate. Carrying out extensive MC simulations of these models, we compute several quantities which characterise various aspects of the conformations of the amphiphiles. We compare our results with the corresponding results of earlier MC and molecular dynamics simulations as well as laboratory experiments.