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Atomistic Monte Carlo simulation of cis-1,4 polyisoprene melts. II. Parallel tempering end-bridging Monte Carlo simulations
Results are presented for the temperature dependence of the thermodynamic and conformational properties of cis-1,4 polyisoprene (PI) melts from detailed atomistic parallel-tempering end-bridging Monte...

Atomistic Monte Carlo simulation of cis-1,4 polyisoprene melts. I. Single temperature end-bridging Monte Carlo simulations

J. Chem. Phys. 115, 11339 (2001); doi:10.1063/1.1416490

Issue Date: 22 December 2001

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M. Doxastakis
Department of Chemical Engineering, University of Patras, 26500 Patras, Greece
Institute of Chemical Engineering and High Temperature Chemical Processes, P.O. Box 1414, 26500 Patras, Greece

V. G. Mavrantzas
Institute of Chemical Engineering and High Temperature Chemical Processes, P.O. Box 1414, 26500 Patras, Greece

D. N. Theodorou
Department of Chemical Engineering, University of Patras, 26500 Patras, Greece
Institute of Chemical Engineering and High Temperature Chemical Processes, P.O. Box 1414, 26500 Patras, Greece
Results are presented for the thermodynamic, conformational, and structural properties of cis-1,4 polyisoprene (PI) melts from detailed atomistic Monte Carlo simulations. All simulations have been executed by employing the very efficient end-bridging move, which alters chain connectivity and induces fast conformational and structural equilibration over the entire range of length scales in the melt. To use the end-bridging move, a geometric mapping of a cis-1,4 PI monomer onto an equivalent three-bead monomer is utilized. In the acceptance criterion of the move, however, the energy terms are calculated from the actual atomistic cis-1,4 PI chains, obtained after performing the reverse mapping. Simulation results are obtained at T = 413 K with cis-1,4 PI melts of mean molecular length ranging from C40 to C200. The performance of the end-bridging Monte Carlo (EBMC) algorithm is explored as a function of average chain length. Results for the specific volume of the cis-1,4 PI melt are found to be within 1% of experimentally reported values and analytical fits to those values. Additional predictions concerning the conformational properties, the equilibrium mean square chain end-to-end distance <R2>0, and the wide-angle neutron and x-ray diffraction patterns, demonstrate that our force field predicts reliably the physical properties of polyisoprene in the molten state. ©2001 American Institute of Physics.
History: Received 25 October 2000; accepted 17 September 2001
Permalink: http://link.aip.org/link/?JCPSA6/115/11339/1
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EDITORIALLY RELATED

  1. Atomistic Monte Carlo simulation of cis-1,4 polyisoprene melts. II. Parallel tempering end-bridging Monte Carlo simulations
    M. Doxastakis et al.
    J. Chem. Phys. 115, 11352 (2001)

KEYWORDS and PACS

Keywords
PACS
  • 61.25.Hq
    Structure of solids and liquids; crystallography Studies of specific liquid structures Macromolecular and polymer solutions; polymer melts; swelling
  • 61.20.Ja
    Structure of solids and liquids; crystallography Structure of liquids Computer simulation of liquid structure
  • 65.20.+w
    Thermal properties of condensed matter Thermal properties of liquids: heat capacity, thermal expansion, etc.
  • YEAR: 2001

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PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
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REFERENCES (21)
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  1. J. E. Mark, J. Am. Chem. Soc. 88, 4354 (1966).
  2. Y. Abe and P. J. Flory, Macromolecules 4, 230 (1971).
  3. Y. Li and W. Mattice, Macromolecules 25, 4942 (1992);
  4. E.-G. Kim, S. Misra, and W. L. Mattice, ibid. 26, 3424 (1993);
  5. S. Misra and W. L. Mattice, ibid. 26, 7274 (1993);
  6. E.-G. Kim and W. L. Mattice, J. Chem. Phys. 101, 6242 (1994).
  7. R. H. Gee and R. H. Boyd, J. Chem. Phys. 101, 8028 (1994).
  8. G. D. Smith and W. Paul, J. Phys. Chem. A 102, 1200 (1998).
  9. G. D. Smith, W. Paul, M. Monkenbusch, L. Willner, D. Richter, X. H. Qiu, and M. D. Ediger, Macromolecules 32, 8857 (1999).
  10. I. Bahar, B. Erman, F. Kremer, and E. W. Fischer, Macromolecules 25, 816 (1992);
    11. T. Z. Sen, I. Bahar, B. Erman, F. Lauprêtre, and L. Monnerie, ibid. 32, 3017 (1999).
  11. D. B. Adolf and M. D. Ediger, Macromolecules 24, 5834 (1991);
    12. N. E. Moe and M. D. Ediger, Polymer 37, 1787 (1996);
    N. E. Moe and M. D. Ediger, Macromolecules 29, 5484 (1996);
    N. E. Moe and M. D. Ediger, Phys. Rev. E 59, 623 (1999).
  12. M. Fukuda and H. Kikuchi, J. Chem. Phys. 113, 4433 (2000).
  13. P. V. K. Pant and D. N. Theodorou, Macromolecules 28, 7224 (1995).
  14. V. G. Mavrantzas, T. D. Boone, E. Zervopoulou, and D. N. Theodorou, Macromolecules 32, 5072 (1999).
  15. W. Paul, Y. Yoon, and G. D. Smith, J. Chem. Phys. 103, 1702 (1995).
  16. Cerius2 3.8, Molecular Simulations Incorporated, San Diego, CA, 1998.
  17. H. Sun, J. Phys. Chem. B 102, 7338 (1998).
  18. A. Uhlherr, V. G. Mavrantzas, M. Doxastakis, and D. N. Theodorou, Macromolecules (to be published).
  19. P. J. Flory, Statistical Mechanics of Chain Molecules (Interscience, New York, 1969).
  20. N. Hadjichristidis, X. Zhongde, and L. J. Fetters, J. Polym. Sci. Polym. Phys. Ed. 20, 743 (1982).
  21. N. Nemoto, M. Moriwaki, H. Odani, and M. Kurata, Macromolecules 4, 215 (1971).
  22. C. D. Han, J. Kim, and J. K. Kim, Macromolecules 22, 383 (1989).
  23. R. Zorn, D. Richter, B. Farago, B. Frick, F. Kremer, U. Kirst, and L. J. Fetters, Physica B 180–181, 534 (1992)
  24. J. R. Fitzpatrick and B. Ellis, in The Physics of Glassy Polymers (Applied Science, London, 1973), p. 109.

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