Article,
Structure of of Salt-Free Linear Polyelectrolytes
Phys. Rev. Lett., (1993)
Abstract
The present level of understanding of charged polymer chains is far
less than that of neutral chains. Since they pose difficult theoretical
and experimental tasks, they especially warrant simulation studies.
We performed molecular dynamics simulations on multichain systems
of flexible chains full Coulomb interactions of the monomers and
counterions are treated explicitly. This model produces osmotic pressure
data that agree excellently to experiments and extend them. The chain
conformation changes from stretched to coiled as the density increases
to semidilute. The persistence lengths show discrepancies with the
Odijk et al. wormlike chain picture.
