Structure and Mechanical Properties of Polymers


Using molecular mechanics and molecular dynamics methods structure, energetic and thermal behavior and mechanical properties of various polymers were studied.

In molecular mechanics studies: the objective was to study the structure, energetics, and mechanical properties of bulk polymers. Volumetric and structural properties of polymers were obtained by optimizing internal energy(enthalpy) and structure at zero pressure and temperature.

In mechanical property determinations three different methods are used.

In second derivative calculations, using harmonic theory, thermodynamic state functions were also computed.

Molecular dynamics studies, thermal behavior of the polymers were explored. Isolated polymers were investigated for conformational behavior. In molecular dynamics studies of mechanical property determination c-Polyethylene is used as a test example. This was the first time that the fluctuation expressions [3] for elastic constants are used to evaluate elastic constants of a polymer at elevated temperature.


  1. T. Cagin, N. Karasawa, S. Dasgupta and W. A. Goddard, III, "Thermodynamic and Elastic Properties of Polyethylene at Elevated Temperatures," Computational Methods in Materials Science, pp 61-66, 1992.
  2. T. Cagin, W. A. Goddard, and M. L. Ary, "Canonical Dynamics Simulation of Single Chain Polyethylene," Comp. Polym. Sci. 1, 241 (1991).
  3. J. R. Ray, Phys. Rep. 8, 1, (1988) and references therein.
  4. P.Q. Qian, T. Cagin and Z.M. Chen, "Characterization of Polyesther properties by Molecular Simulation Technique", Proceedings of American Chemical Society, pp 92-3; 1993.
  5. C.F. Fan, T. Cagin, Z.M. Chen and K.A. Smith, "Molecular Modeling of Polycarbonate: Force Fields, Structure and Mechanical Properties," Macromol. 27, 2383 (1994);
  6. P.Q. Qian, T. Cagin and Z.M. Chen, "Characterization of highly oriented polyimides using Molecular Simulations," Proceedings of American Chemical Society, pp 96-7; 1993.
  7. C.F. Fan, T. Cagin, W. Shi, and K.A. Smith, "Local Chain Dynamics of a Model Polycarbonate Near Glass-Transition Temperature - A Molecular Dynamics Study," Macromol. Theo. and Simul. , 6, 83-102 (1997).
  8. P. Miklis, T. Cagin, W. A. Goddard, III, Dynamics of Bengal Rose Encapsulated in the Meijer Dendrimer Box, J. Amer. Chem. Soc., in press.


Drs. C. F. Fan, P. Qian, Z. M. Chen, N. Karasawa, S. Dasgupta, M.L. Ary ;
Professors J.R. Ray and W. A. Goddard, III.


High performance polymers


Stiff Chain Aromatic Heterocyclic Polymers

Light weight, high strength fibers and films produced from stiff chain aromatic heterocyclic polymers are good candidates for use as structural materials in advanced technological applications. Some examples of this kind of polymers we studied are Molecular mechanics and molecular dynamics methods used in studying the structure, dynamics, thermodynamics and mechanical properties of these high performance polymers. Semi-empirical solid state quantum mechanics programs are used in studying the elctronic structures of the same polymers.

[pbzt crystal] Structure of PBZT Crystal.

Mechanical Properties

Electronic Properties

Electronic structures and band gaps of PBO, PBI, and PBT are also studied using semi-empirical quantum mechanical methods. [4]


  1. T. Cagin, "Mechanical Response of High Performance Polymers," in Materials Theory and Modeling, pp 321-4, 1993.
  2. T. Cagin and W. A. Goddard, III, unpublished.
  3. B. L. Farmer, T. Cagin, D. S. Dudis, W. W. Adams, "Molecular Modeling of Rigid Rod Polymers," in Deformation, Yield and Fracture of Polymers, 1991.
  4. T. Cagin and D. S. Dudis, unpublished.


Drs. W. W. Adams, D. S. Dudis, and Profs. B. L. Farmer and W. A. Goddard, III.