Properties of grafted amphiphilic chains. A computer simulation study

The model of a heteropolymer film formed by polypeptide chains was used for theoretical considerations. The linear chains consisting of amino acid residues were approximated by alpha carbon chains. Each chain was constructed on a very flexible [310] lattice. The inter- and intramolecular interactions consisted of the long-range contact potential between residues. The chains were built of hydrophilic and hydrophobic residues. Chains were terminally attached to an impenetrable surface with lateral motions possible. The Monte Carlo simulations of this model were carried out by using the Metropolis algorithm. The influence of the grafting density, the sequence of the amino acid residues, and the temperature on the static properties of the formed layer were studied and discussed. It was shown that homopolymer chains collapsed at higher temperature than the heteropolymers. The size of the polymers forming brush was smaller for homopolymers than for heteropolymers. The structure of the resulting polymer film and of its external surface was determined. The block copolymers formed well defined hydrophobic and hydrophilic layers, while for the amphiphilic case the composition of the brush layers changed continuously at high temperature. It was observed that the latter effect vanished at the collapsed amphiphilic copolymer.