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Thermodynamic and Elastic Properties of Polyethylene at Elevated Temperatures

  • Tahir Cagin (a1) (a2), Naoki Karasawa (a2), Siddhart Dasgupta (a2) and William A. Goddard (a2)


Over the years molecular modeling techniques, such as Molecular Mechanics, Monte Carlo and Molecular Dynamics have been applied to study the equilibrium thermodynamic and mechanical properties of materials. The accuracy of the predictions made by these techniques strongly depend on the force fields employed to represent the interactions in the studied system. Recently developed force field parameters for crystalline polyethylene are shown to reproduce the mechanical properties of polyethylene accurately through molecular mechanics. Here, we will present the statistical fluctuation formulae for the elevated temperature equilibrium thermodynamic and elastic properties in terms of microscopic variables such as energy, enthalpy, pressure, volume, microscopic strain or stress tensors and present preliminary results of our calculations.



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1. Parrinello, M. and Rahman, A., Phys. Rev. Lett. 45, 1196 (1980).
2. Nose, S., J. Chem. Phys. 81, 511 (1984).
3. Ray, J. R., Comp. Phys. Rep. 8, 109 (1988) and references therein.
4. Cagin, T. and Ray, J. R., Phys. Rev. B 31, 699 (1988).
5. Amos, R. D., Mol. Phys. 38, 33 (1979).
6. Dasgupta, S. and Goddard, W. A. III, J. Chem. Phys. 90, 7207 (1989).
7. Karasawa, N., Dasgupta, S. and Goddard, W.A. III, J. Phys. Chem. 25, 2260 (1991).
8. Nose, S. and Klein, M. L., Mol. Phys. 50, 1055 (1983).
9. Cagin, T., Goddard, W.A. III. and Ary, M. L., Comp. Polym. Sci., 1, 241 (1991).
10. Swan, P. R., J. Polym. Sci., 56, 403 (1962).
11. Avitable, G., Napolitano, R., Pirozzi, B., Rouse, K. D., Thomas, H. W. and Wills, B. T. M., J. Polym. Sci., Polym. Lett. Ed., 13, 351 (1975).
12. Karasawa, N. and Goddard, W. A. III, J. Phys. Chem. 92, 7320 (1989).
13. Cagin, T. and Ray, J. R., Phys. Rev. B 32, 7940 (1988).


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