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

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

PDF

___

[1] P. C. Painter and M. M. Coleman, “Fundamentals of polymer science: an introductory text”, Lancaster, Pa.: Technomic Pub. Co., 1997.
[2] N. G. McCrum, C. P. Buckley and C. B. Bucknall, “Principles of polymer engineering”, Exord, New York, Oxford University Press, 1997.
[3] K. Binder and A. Milchev, “Off-lattice Monte Carlo methods for coarse-grained models of polymeric materials and selected applications”, J. Comput. Aided Mater. Des., vol. 9, pp. 33-74, 2000.
[4] P. Hiemenz and L. Timothy, “Polymer Chemistry”, Boca Raton, Florida: CRC Press. ISBN 1-57444-779-3, 2007.
[5] H. Elias, “Theta Solvents”, Wiley Database of Polymer Properties, John Wiley & Sons, 2003.
[6] P. Sundararajan, “Physical Properties of Polymers Handbook”, Ed. James Mark (New York, New York: Springer, 2006.
[7] P. Flory, “Principles of Polymer Chemistry”, Cornell Univ.: Ithaca, ISBN 0-8014-0134-8, 1971.
[8] S. Uyaver and C. Seidel, “Pearl-necklace structures in annealed polyelectrolytes”, The Journal of Physical Chemistry B, vol. 108, no. 49, pp. 18804-18814, 2004.
[9] S. Uyaver and C. Seidel, “Effect of varying salt concentration on the behavior of weak polyelectrolyes in a poor solvent”, Macromolecules, vol. 42, no. 4, pp.1352- 1361, 2009.
[10] B. J. Cherayil, J. F. Douglas and K. F. Freed, “Effect of residual interactions on polymer properties near the theta point”, The Journal of Chemical Physics, vol. 83, pp. 5293-5310, 1985.
[11] B. J. Cherayil, J. F. Douglas and K. F. Freed, “Effect of residual interactions on polymer properties near the theta point. II. Higher moments and comparison with Monte Carlo calculations”, The Journal of Chemical Physics, vol. 87, pp. 3089-3098, 1987.
[12] M. K. Kosmas, “Solvent effects on the theta temperature of polymers of various architectures”, J. Chem. Soc., Faraday Trans. 2, vol. 84, no. 6, pp. 633-642, 1988.
[13] Z. Zhou and P. J. Daivis, “Molecular dynamics study of polymer conformation as a function of concentration and solvent quality”, Journal of Chemical Physics, vol. 130, no. 22, pp. 224904:1-10, 2009.
[14] A. V. Lyulin, B. Dünweg, O. V. Borisov, and A. A. Darinskii, “Computer simulation studies of a single polyelectrolyte chain in poor solvent”, Macromolecules, vol. 32, pp. 3264-3278, 1999.
[15] J. N. Isralelachvili, “Intermolecular and Surface Forces: With Application to Colloidal and Biological Systems”, 2nd Edition, Academic Press, 1992.
[16] D. P. Landau and K. Binder, “A Guide to Monte Carlo Simulations in Statistical Physics”, Cambridge University Press, New York, NY, ISBN 0-521-65366-5, 2000.
[17] P. Chodanowski and S. Stoll, “Monte Carlo simulations of hydrophobic polyelectrolytes: Evidence of complex configurational transitions”, J. Chem. Phys., vol. 111, pp. 6069-6081, 1999.
[18] S. Uyaver and C. Seidel, “First-order conformational transition of annealed polyelectrolytes in a poor solvent”, Europhysics Letter, vol. 64, no. 4, pp. 536- 542, 2003.
[19] D. I. Dimitrov, A. Milchev and K. Binder, “Polymer brushes in solvents of variable quality: Molecular dynamics simulations using explicit solvent”, The Journal of Chemical Physics, 127, pp. 084905:1-9, 2007.
[20] S. W. Lovesey and W. Marshall, “Theory of Thermal Neutron Scattering”, Oxford University Press, 1971. [21] R. Pecora ed., “Dynamic Light Scattering”, Plenum Press: New York., 1985