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Theoretical investigation of linear dichroism in the angular distribution (LDAD) of photoelectrons obtained in a molecular photoionization process is presented. The developed theory applies to the inv...
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A density functional analysis of the effects of surface correlations in simple models of polymer blends
We analyze the long-wavelength features of near-surface composition profiles of monomers in a binary, symmetric blend using a recently developed density functional formalism for polymers in nonuniform...

Structure of binary polymer blends: Multiple time step hybrid Monte Carlo simulations and self-consistent integral-equation theory

J. Chem. Phys. 103, 8247 (1995); doi:10.1063/1.470189

Issue Date: 8 November 1995

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Dmitry G. Gromov and Juan J. de Pablo
Department of Chemical Engineering, University of Wisconsin-Madison, Madison, Wisconsin 53706
A newly developed self-consistent formulation of the polymer reference interaction site model (PRISM) theory is used to predict the structure of binary polymer blends. Theoretical radial distribution functions are compared to those obtained from hybrid Monte Carlo simulations of mixtures of Lennard-Jones chains. A multiple time step method is implemented to increase the efficiency of the simulations. We examine both the cases of atomic and molecular closures and consider both conventional and self-consistent PRISM. We find that, overall, theoretical distribution functions are in good agreement with simulation. ©1995 American Institute of Physics.
History: Received 31 May 1995; accepted 31 July 1995
Permalink: http://link.aip.org/link/?JCPSA6/103/8247/1
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KEYWORDS and PACS

Keywords
PACS
  • 61.20.Ja
    Structure of solids and liquids; crystallography Structure of liquids Computer simulation
  • 61.25.Hq
    Structure of solids and liquids; crystallography Studies of specific liquid structures Macromolecular and polymer solutions; polymer melts
  • YEAR: 1995

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0021-9606 (print)   1089-7690 (online)
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REFERENCES (47)
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  1. S. A. Rice and P. Gray, The Statistical Mechanics of Simple Liquids (Interscience, New York, 1965).
  2. J.-P. Hansen and I. R. McDonald, Theory of Simple Liquids (Academic, New York, 1986).
  3. K. S. Schweizer and J. G. Curro, Phys. Rev. Lett. 58, 246 (1987).
  4. J. G. Curro and K. S. Schweizer, J. Chem. Phys. 87, 1842 (1987).
  5. J. G. Curro and K. S. Schweizer, Macromolecules 20, 1928 (1987).
  6. K. S. Schweizer and J. G. Curro, J. Chem. Phys. 91, 5059 (1989).
  7. K. S. Schweizer and J. G. Curro, Phys. Rev. Lett. 60, 809 (1988).
  8. J. G. Curro and K. S. Schweizer, J. Chem. Phys. 88, 7242 (1988).
  9. C. S. Stevenson, J. G. Curro, J. D. McCoy, and S. J. Plimpton, J. Chem. Phys. 103, 1208 (1995).
  10. J. J. de Pablo, in Lectures on Thermodynamics and Statistical Mechanics, edited by M. L. de Haro and C. Varea (World Scientific, Singapore, 1994).
  11. C. J. Grayce and K. S. Schweizer, J. Chem. Phys. 100, 6846 (1994).
  12. H. R. Warner, Jr., Ind. Eng. Chem. Fundamentals 11, 379 (1972).
  13. J. J. de Pablo, M. Laso, and U. W. Suter, J. Chem. Phys. 96, 2395 (1992).
  14. J. J. de Pablo, M. Laso, and U. W. Suter, J. Chem. Phys. 96, 6157 (1992).
  15. F. Escobedo and J. J. de Pablo, J. Chem. Phys. 102, 2636 (1995).
  16. F. Escobedo and J. J. de Pablo, Macromol. Theory Simul. 4, 691 (1995).
  17. F. Escobedo and J. J. de Pablo, J. Chem. Phys. 103, 2703 (1995).
  18. E. Leontidis, J. J. de Pablo, M. Laso, and U. W. Suter, in Advances in Polymer Science (Springer, Berlin, 1994), Vol. 116.
  19. M. E. Tuckerman, G. J. Martyna, and B. J. Berne, J. Chem. Phys. 93, 1287 (1990).
  20. M. E. Tuckerman and B. J. Berne, J. Chem. Phys. 94, 6811 (1991).
  21. M. E. Tuckerman, B. J. Berne, and G. J. Martyna, J. Chem. Phys. 97, 1990 (1992).
  22. D. J. Evans and G. P. Morriss, Statistical Mechanics of Nonequilibrium Liquids (Academic, New York, 1990).
  23. J. J. Erpenbeck and W. W. Wood, in Statistical Mechanics B. Modern Theoretical Chemistry, edited by B. J. Berne (Plenum, New York, 1977), Vol. 6.
  24. S. Duane, A. D. Kennedy, B. J. Pendelton, and D. Roweth, Phys. Lett. B 195, 216 (1987).
  25. B. Mehlig, D. W. Heerman, and B. M. Forrest, Phys. Rev. B 45, 679 (1992).
  26. S. Gupta, A. Irbäck, F. Karsch, and B. Petersson, Phys. Lett. B 242, 437 (1988).
  27. D. W. Heerman and L. Yixue, Macromol. Chem. Theory Simul. 2, 229 (1993).
  28. B. M. Forrest and U. W. Suter, J. Chem. Phys. 101, 2616 (1994).
  29. A. Irbäck, J. Chem. Phys. 101, 1661 (1994).
  30. B. M. Forrest and U. W. Suter, Mol. Phys. 82, 393 (1994).
  31. F. A. Brotz and J. J. de Pablo, Chem. Eng. Sci. 49, 3015 (1994).
  32. J. J. de Pablo, Fluid Phase Equilib. 104, 195 (1995).
  33. P.-G. de Gennes, Scaling Concepts in Polymer Physics (Cornell University, Ithaca, 1979).
  34. D. Chandler and L. R. Pratt, J. Chem. Phys. 65, 2925 (1976).
  35. C. J. Grayce, A. Yethiraj, and K. S. Schweizer, J. Chem. Phys. 100, 6857 (1994).
  36. G. A. Martynov and G. N. Sarkisov, Mol. Phys. 49, 1495 (1983).
  37. A. Yethiraj and K. S. Schweizer, J. Chem. Phys. 97, 1455 (1992).
  38. K. S. Schweizer and J. G. Curro, J. Chem. Phys. 91, 5059 (1989).
  39. J. G. Curro and K. S. Schweizer, Macromolecules 23, 1402 (1990);
    40. 24, 6736 (1991).
  40. K. S. Schweizer and J. G. Curro, Chem. Phys. 149, 105 (1990).
  41. K. S. Schweizer and A. Yethiraj, J. Chem. Phys. 98, 9053 (1993).
  42. A. Yethiraj and K. S. Schweizer, J. Chem. Phys. 98, 9080 (1993).
  43. H. P. Deutsch and K. Binder, Europhys. Lett. 17, 697 (1992);
    44. Macromolecules 25, 6214 (1992).
  44. K. S. Schweizer, K. G. Honnel, and J. G. Curro, J. Chem. Phys. 96, 3211 (1992).
  45. J. Melenkevitz, J. G. Curro, and K. S. Schweizer, J. Chem. Phys. 99, 5571 (1993).
  46. J. Melenkevitz, K. S. Schweizer, and J. G. Curro, Macromolecules 26, 6190 (1993).
  47. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Clarendon, Oxford, 1989).

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