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  • Title: Lattice Monte Carlo simulations of three-dimensional charged polymer chains.
    Author: Klos J, Pakula T.
    Journal: J Chem Phys; 2004 Feb 01; 120(5):2496-501. PubMed ID: 15268392.
    Abstract:
    The configurational properties of strongly charged polyelectrolytes accompanied by neutralizing counterions in dilute solutions are simulated using the cooperative motion algorithm on the face-centered-cubic lattice. The full Coulomb potential and the excluded volume condition between different ions/beads are taken into account and the reduced temperature T* is considered the main, variable parameter. The calculations that have been carried out for solutions of both single and several chains indicate a few regions of their behavior: (1) for T*--> infinity, it corresponds to that of neutral, self-avoiding polymers under good solvent conditions; (2) for T* approximately 1, due to the electrostatic interactions being effectively stronger, the chains are more outstretched compared to their size at other temperatures; (3) for T* well below one, the counterion condensation becomes more and more dominant, which gradually leads to strongly collapsed chains; and (4) at the lowest temperatures the chains and counterions assume low-energy configurations in the form of neutral, compact aggregates.
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