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Molecular statics of polymer configurations

Published online by Cambridge University Press:  31 January 2011

David J. Quesnel  and
Lazhar Mazlout
David J. Quesnel
Affiliation:
Department of Mechanical Engineering, University of Rochester, Rochester, New York 14627
Lazhar Mazlout
Affiliation:
Department of Mechanical Engineering, University of Rochester, Rochester, New York 14627
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Abstract

Molecular behaviors of single isolated chains of various lengths are simulated using four energy potentials: the twisting, bending, stretching, and Van der Waals potentials. The origin and analytical form of these potentials is discussed and easy-to-evaluate quantitative expressions are given. A physically based algorithm for energy minimization is developed and used to determine the static configurations of single chains in their lowest energy states. Not surprisingly, the majority of the energy minima found are local minima implying metastability, which is, of course, a central phenomena in noncrystalline material behavior. A progressive distortion approach is then used to suppress conformational variations that depend on initial conditions from developing, thus making possible study of the force displacement characteristics of single chains of various lengths. The single chain force-displacement curve found in this way has a form comparable with the gentle yield point observed in many bulk polymers but with an initial apparent elastic stiffness higher than that of bulk material. Some aspects of the fracture phenomena of single chains are also discussed.

Type
Articles
Information
Journal of Materials Research , Volume 3 , Issue 6 , December 1988 , pp. 1414 - 1421
Copyright
Copyright © Materials Research Society 1988

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References

REFERENCES

1Weiner, J. H. and Berman, D. H., J. Chem. Phys. 82, 548 (1985).CrossRefGoogle Scholar
2Weber, T. A., J. Chem. Phys. 69, 2347 (1978).CrossRefGoogle Scholar
3Skolnick, J. and Helfand, E., J. Chem. Phys. 72, 5489 (1980).CrossRefGoogle Scholar
4Helfand, E., J. Chem. Phys. 77, 5714 (1982).CrossRefGoogle Scholar
5Weber, T. A. and Helfand, E., J. Chem. Phys. 71, 4760 (1979).CrossRefGoogle Scholar
6Helfand, E., Wasserman, Z. R., and Weber, T. A., J. Chem. Phys. 70, 2016 (1979).CrossRefGoogle Scholar
7Helfand, E., Wasserman, Z. R., Weber, T. A., Skolnick, J., and Runnels, J. H., J. Chem. Phys. 75, 4441 (1981).CrossRefGoogle Scholar
8Rosenbluth, M. N. and Rosenbluth, A. W., J. Chem. Phys. 23, 356 (1955).CrossRefGoogle Scholar
9Verdier, P. H. and Stockmeyer, W. H., J. Chem. Phys. 36, 227 (1962).CrossRefGoogle Scholar
10Pear, M. R. and Weiner, J. H., J. Chem. Phys. 71, 212 (1979).CrossRefGoogle Scholar
11Pear, M. R. and Weiner, J. H., J. Chem. Phys. 72, 3939 (1980).CrossRefGoogle Scholar
12Go, N. and Sheraga, H. A., Macromolecules 9, 535 (1976).CrossRefGoogle Scholar
13Helfand, E., J. Chem. Phys. 71, 5000 (1979).CrossRefGoogle Scholar
14Young, R. J., Introduction to Polymers (Chapman and Hall, London, 1981), p. 88.CrossRefGoogle Scholar
15Halliday, D. and Resnick, R., Physics, Part II (Wiley, New York, 1966).Google Scholar
16Burkert, U. and Allinger, N. L., Molecular Mechanics (American Chemical Society, Washington, DC, 1982).Google Scholar
17Vlack, L. H. Van, Elements of Materials Science and Engineering (Addison-Wesley, Reading, 1975), 4th ed.Google Scholar
18Professor Balluffi, R. W. (private communication).Google Scholar
19Kung, T. M. and Li, J. C. M., J Appl. Phys. 60, 2659 (1986).CrossRefGoogle Scholar
20Hertzberg, R. W., Deformation and Fracture Mechanics of Engineering Materials (Wiley, New York, 1983), 2nd ed.Google Scholar