Theta Point Calculation of a Polymer Chain with Electric Dipole Moments: Monte Carlo Simulation

Abstract

Monte Carlo simulations are used to simulate a single polymer chain in a more generalized model. The more generalized model differs from the simpler models by including dipole-dipole interactions. The polymer chain is modeled as a freely rotating chain where the neighboring beads are connected by harmonic spring. Excluded volume effects are included employing modified Lennard-Jones potential. As the extension in this work, each monomer unit carries permanently a freely-rotating electric dipole moment. After getting the system equilibrated the average values are measured and Θ-temperature of the system is determined. The effects of the presence of the dipole moments to the Θ-temperature of the system are investigated. The results are analyzed in comparison with a bare model.