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

Forskningsoutput: TidskriftsbidragArtikel i vetenskaplig tidskrift

Abstract

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.

Detaljer

Författare
Enheter & grupper
Forskningsområden

Ämnesklassifikation (UKÄ) – OBLIGATORISK

  • Teoretisk kemi
Originalspråkengelska
Sidor (från-till)1889-1892
TidskriftJournal of Chemical Physics
Volym119
Utgivningsnummer4
StatusPublished - 2003
PublikationskategoriForskning
Peer review utfördJa