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Journal of Chemical Physics / Volume 129 / Issue 14 / ARTICLES / Polymers and Complex Systems

J. Chem. Phys. 129, 144904 (2008); doi:10.1063/1.2992047 (9 pages)

On the relationship between two popular lattice models for polymer melts

Gopinath Subramanian1 and Sachin Shanbhag1,2

1Department of Scientific Computing, Florida State University, Tallahassee, Florida 32306-4120, USA
2Department of Chemical and Biomedical Engineering, FAMU-FSU College of Engineering, Tallahassee, Florida 32310-6046, USA

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(Received 18 July 2008; accepted 10 September 2008; published online 14 October 2008)

A mapping between two well known lattice bond-fluctuation models for polymers [ I. Carmesin and K. Kremer, Macromolecules 21, 2819 (1988) ; J. S. Shaffer, J. Chem. Phys. 101, 4205 (1994) ] is investigated by performing primitive path analysis to identify the average number of monomers per entanglement. Simulations conducted using both models, and previously published data are compared in an attempt to establish relationships between molecular weight, lengthscale, and timescale. Using these relationships, an examination of the self-diffusion coefficient yields excellent agreement not only between the two models, but also with experimental data on polystyrene, polybutadiene, and polydimethylsiloxane. However, it is shown that even with the limited set of criteria examined in this paper, a true mapping between these two models is elusive. Nevertheless, a practical guide to convert between models is provided.

© 2008 American Institute of Physics

Article Outline

  1. INTRODUCTION
  2. PRINCIPLE BEHIND A MAPPING
  3. MODEL AND METHODS
  4. RESULTS
  5. DISCUSSION
  6. SUMMARY

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KEYWORDS and PACS

Keywords

polymer melts, rheology, self-diffusion

PACS

ARTICLE DATA

Permalink
http://link.aip.org/link/doi/10.1063/1.2992047

PUBLICATION DATA

ISSN:

0021-9606 (print)  
1089-7690 (online)

Publisher:

$abstract.society.value is a Member of CrossRef American Institute of Physics

For access to fully linked references, you need to log in.
    R. Auhl, R. Everaers, G. S. Grest, K. Kremer, and S. J. Plimpton, J. Chem. Phys. 119, 12718 (2003)JCPSA6000036000001000227000001.

    P. H. Verdier and W. H. Stockmayer, J. Chem. Phys. 36, 227 (1962)JCPSA6000036000001000227000001.

    A. Baumgärtner and K. Binder, J. Chem. Phys. 71, 2541 (1979)JCPSA6000071000006002541000001.

    H. P. Deutsch and K. Binder, J. Chem. Phys. 94, 2294 (1991)JCPSA6000094000003002294000001.

    J. S. Shaffer, J. Chem. Phys. 101, 4205 (1994)JCPSA6000101000005004205000001.

    J. S. Shaffer, J. Chem. Phys. 103, 761 (1995)JCPSA6000103000002000761000001.

    S. Shanbhag and R. G. Larson, Phys. Rev. Lett. 94, 076001 (2005).

    W. Paul, K. Binder, D. W. Heermann, and K. Kremer, J. Chem. Phys. 95, 7726 (1991)JCPSA6000095000010007726000001.

    I. Gerroff, A. Milchev, K. Binder, and W. Paul, J. Chem. Phys. 98, 6526 (1993)JCPSA6000098000008006526000001.

    J. Luettmer-Strathmann and M. Mantina, J. Chem. Phys. 124, 174907 (2006)JCPSA6000124000017174907000001.

    T. P. Lodge, Phys. Rev. Lett. 83, 3218 (1999).


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