Journal of Chemical Physics
Feedback | Help | Exit
The Journal of Chemical Physics
Search:
   
 
 
 
Previous Article
Influence of the hydrophobic face width on the degree of association of coiled–coil proteins
A very simplistic computational model for the simulation of the association of dimeric coiled–coil proteins has been extended to permit the formation of higher order quaternary structures. The ma...
Next Article
Force dependent transition rates in chemical kinetics models for motor proteins
We analyze the role of external forces (both chemical and mechanical) in the kinetics of motor proteins. Based on a generalized detailed balance condition, simple exponential force dependent transitio...

Computer simulation of copolymer phase behavior

J. Chem. Phys. 117, 10329 (2002); doi:10.1063/1.1519839

Issue Date: 8 December 2002

You are not logged in to this journal. Log in

Andrew J. Schultz, Carol K. Hall, and Jan Genzer
Department of Chemical Engineering, North Carolina State University, Raleigh, North Carolina 72695
Discontinuous molecular dynamics simulation is used to study the phase behavior of diblock copolymers modeled as chains of tangent hard spheres with square shoulder repulsions between unlike species as a function of chain length, volume fraction and interaction strength (chi). The location of the order–disorder transition for a symmetric copolymer is close to the predictions of Fredrickson and Helfand. Our simulation results for packing fractions of 0.35, 0.40, and 0.45 and chain lengths 10 and 20 are summarized in phase diagrams which display disordered, lamellae, perforated lamellae (PL), cylindrical, and BCC spherical (S) phases in the chiN versus f plane. These phase diagrams are consistent with phase diagrams from other simulation studies. Contrary to theoretical predictions we observe the PL phase near regions of predicted gyroid stability, and the S phase only in the systems with high packing fraction and long chain length. These discrepancies may be due to the short chain lengths considered, as they are less evident in the 20-bead chains than the 10-bead chains. We examine the structural spacing of the microphases and the variation of that spacing with chiN. We also examine the internal energy and entropy and their variation with chiN. Our results are consistent with self-consistent field theory results for the strong segregation limit. ©2002 American Institute of Physics.
History: Received 11 February 2002; accepted 17 September 2002
Permalink: http://link.aip.org/link/?JCPSA6/117/10329/1
BUY THIS ARTICLE   (US$24)
Download HTML Download Sectioned HTML Download PDF (369 kB) View Cart

KEYWORDS and PACS

Keywords
PACS
  • 61.41.+e
    Structure of solids and liquids; crystallography Polymers, elastomers, and plastics
  • 65.20.+w
    Thermal properties of condensed matter Thermal properties of liquids: heat capacity, thermal expansion, etc.
  • 65.40.Gr
    Thermal properties of condensed matter Thermal properties of crystalline solids Entropy and other thermodynamical quantities
  • YEAR: 2002

RELATED DATABASES


To view database links for this article,
you need to log in.
To view database links for this article,
you need to log in.

PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
Publisher:
AIP is a member of CrossRef AIP

REFERENCES (37)
View in Separate Window/Tab
For access to fully linked references, you need to log in. For access to fully linked references, you need to Log in.
  1. M. W. Matsen, J. Phys.: Condens. Matter 14, R21 (2002).
  2. L. Leibler, Macromolecules 13, 1602 (1980).
  3. G. H. Fredrickson and E. Helfand, J. Chem. Phys. 87, 697 (1987).
  4. J. Barrat and G. H. Fredrickson, J. Chem. Phys. 95, 1281 (1991).
  5. K. R. Schull, Macromolecules 25, 2122 (1992).
  6. E. F. David and K. S. Schweizer, J. Chem. Phys. 100, 7784 (1994).
  7. M. W. Matsen and F. S. Bates, J. Chem. Phys. 106, 2436 (1997).
  8. M. D. Whitmore and J. Noolandi, J. Chem. Phys. 93, 2946 (1990).
  9. A. N. Semenov, Sov. Phys. JETP 61, 733 (1985).
  10. T. Ohta and K. Kawasaki, Macromolecules 19, 2621 (1986).
  11. M. Banaszak and M. D. Whitmore, Macromolecules 25, 3406 (1992).
  12. M. W. Matsen and M. Schick, Phys. Rev. Lett. 72, 2660 (1994).
  13. R. G. Larson, Macromolecules 27, 4198 (1994).
  14. G. Besold, O. Hassager, and O. G. Mouritsen, Comput. Phys. Commun. 122, 542 (1999).
  15. A. Hoffmann, J. Sommer, and A. Blumen, J. Chem. Phys. 106, 6709 (1997).
  16. A. Hoffmann, J. Sommer, and A. Blumen, J. Chem. Phys. 107, 7559 (1997).
  17. M. Murat, G. S. Grest, and K. Kremer, Macromolecules 32, 595 (1999).
  18. R. D. Groot and T. J. Madden, J. Chem. Phys. 108, 8713 (1998).
  19. F. A. Escobedo and J. J. de Pablo, J. Chem. Phys. 103, 2703 (1995).
  20. D. C. Rapaport, J. Chem. Phys. 71, 3299 (1979).
  21. A. Bellemans, J. Orban, and D. V. Belle, Mol. Phys. 39, 781 (1980).
  22. S. W. Smith, B. D. Freeman, and C. K. Hall, J. Comput. Phys. 134, 16 (1997).
  23. M. R. Wilson and M. P. Allen, Mol. Phys. 80, 277 (1993).
  24. N. R. Kenkare, C. K. Hall, and S. A. Khan, J. Chem. Phys. 113, 404 (2000).
  25. M. Parrinello and A. Rahman, Phys. Rev. Lett. 45, 1196 (1980).
  26. S. K. Ma, Modern Theory of Critical Phenomena (Benjamin-Cummings, Reading, MA, 1976).
  27. Q. Wang, P. F. Nealey, and J. J. de Pablo, Macromolecules 34, 3458 (2001).
  28. B. Widom, J. Chem. Phys. 39, 2802 (1963).
  29. F. A. Escobedo and J. J. de Pablo, J. Chem. Phys. 105, 4391 (1996).
  30. D. Frenkel and B. Smit, Understanding Molecular Simulation (Academic, San Diego, 1996).
  31. K. Almdal, K. A Koppi, F. S. Bates, and K. Mortensen, Macromolecules 25, 1743 (1992).
  32. A. K. Khandpur, S. Förster, F. S. Bates, and I. W. Hamley, Macromolecules 28, 8796 (1995).
  33. D. A. Hajduk, H. Takenouchi, M. A. Hillmyer, and F. S. Bates, Macromolecules 30, 3788 (1997).
  34. C. Burger, M. A. Micha, S. Oestrech, S. Forster, and M. Antonietti, Europhys. Lett. 42, 425 (1998).
  35. J. D. Vavasour and M. D. Whitmore, Macromolecules 26, 7070 (1993).
  36. M. W. Matsen and F. S. Bates, J. Polym. Sci., Part B: Polym. Phys. 35, 945 (1997).
  37. M. W. Matsen (private communication).

CITING ARTICLES
For access to citing articles, you need to log in.
For access to citing articles, you need to Log in.


Copyright © American Institute of Physics