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Photo Jan Forsman

Jan Forsman

Professor

Photo Jan Forsman

An improved density functional description of hard sphere polymer fluids at low density.

Author

  • Jan Forsman
  • C E Woodward

Summary, in English

A refined formulation of an existing polymer density functional theory is presented, wherein an intrachain stiffness is introduced via a bending potential. Comparisons with Metropolis Monte Carlo simulations in a slit geometry shows that this leads to a considerable improvement of the predicted density profile for a hard sphere polymer melt, at low density. We also show how the corresponding surface interactions are affected by the inclusion of this intramolecular correlation. We expect that the improvement obtained will be even more important in the description of, for example, polyelectrolytes, although such comparisons are not made in this preliminary study. ©2003 American Institute of Physics.

Department/s

  • Computational Chemistry

Publishing year

2003

Language

English

Pages

1889-1892

Publication/Series

Journal of Chemical Physics

Volume

119

Issue

4

Document type

Journal article

Publisher

American Institute of Physics (AIP)

Topic

  • Theoretical Chemistry (including Computational Chemistry)

Status

Published

ISBN/ISSN/Other

  • ISSN: 0021-9606