Variational approach to the structure and thermodynamics of linear polyelectrolytes with Coulomb and screened Coulomb interactions

  title={Variational approach to the structure and thermodynamics of linear polyelectrolytes with Coulomb and screened Coulomb interactions},
  author={B. Jōnsson and Carsten Peterson and Bo Soderberg},
  journal={The Journal of Physical Chemistry},
A variational approach, based on a discrete representation of the chain, is used to calculate free energy and conformational properties in polyelectrolytes. The true bond and Coulomb potentials are approximated by a trial isotropic harmonic energy containing force constants between all monomer-pairs as variational parameters. By a judicious choice of representation and the use of incremental matrix inversion, an efficient and fast-convergent iterative algorithm is constructed, that optimizes… 

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