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

Year 2020, Volume: 24 Issue: 5, 865 - 871, 01.10.2020

Şahin Uyaver

https://doi.org/10.16984/saufenbilder.710797

Cited By: 2

https://izlik.org/JA63RK93XY

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.

Keywords

Polymer Chain , Theta Temperature , Monte Carlo , Dipole-dipole interaction

Supporting Institution

TÜBİTAK

Project Number

101M459

Thanks

Dr. Christian Seidel ve Prof. Dr. İdris Gümüş

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