(95f) Computational Characterization of Confined Single Chain Homo-Polymer

The study of confined homopolymer has attracted the attention of researchers in the past few years because of the technological development associated to nanotechnology. Polymer surfaces and thin films play an increasingly important role in a wide range of applications such as packaging, barriers, membranes, sensors, and medical implants. In the present study, computational techniques have been used to obtain a thermodynamic description of these systems. Specifically, a Monte Carlo method had been implemented to study a single chain composed of a polymeric material. The intermolecular forces were modeled using well-known force fields and parallel-tempering Monte Carlo procedures were used to guarantee proper statistical sampling. The study used a bead-spring model to simulate the chain. The system studied was confined between two parallel impenetrable walls separated by a distance D. The influence of confinement and polymer chain size 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 (enthalpy, heat capacity, and volume) showed possible phase transitions in various temperature ranges.

Keywords: Monte Carlo, homo-polymer, thermodynamic properties, parallel tempering.

(*)Corresponding author E-mail: glopez@uprm.edu.