Comformational Changes in Confined Single Chain Copolymers: A Parallel Tempering Monte Carlo Study

The study of confined copolymers is one of great interest of researchers because of the technological development associated to nanotechnology. In the present study, computational techniques have been used to obtain a thermodynamic description of these systems. A Monte Carlo method had been implemented to study a single chain copolymer composed of various polymeric materials. The intermolecular forces were modeled using well known force fields with the parallel tempering algorithm to guarantee proper statistical sampling. The study used a bead-spring model to simulate the chain. The various polymers in the chain had different intermolecular forces giving us different thermodynamic properties while these intermolecular forces were changed. The system studied was between two parallel impenetrable walls separated by a distance D. The influence of confinement and intermolecular forces in the potential energy, heat capacity, radius of gyration and end-to-end distance was investigated as a function of temperature. Variation in the average thermodynamic properties showed possible conformational changes in various temperature ranges.