Overlap Concentration of Sodium Polystyrene Sulfonate in Solution

ORAL

Abstract

The overlap concentration c* of sodium polystyrene sulfonate in water is calculated using multichain atomistic and coarse grained (CG) simulations for a range of chain lengths. Fully atomistic molecular dynamics simulations are carried out for N = 32 to 192 monomers. The CG model was parameterized to match the end-to-end distance from the atomistic simulations at small N and allows us to simulate much larger N. Treating the hydrophobic backbone by inclusion of attraction between monomers is an essential addition to the CG model. The simulation c* are in agreement with experimental data, yet at c*, the chains are not fully stretched even for N as large as 1200. This implies that none of the experimental systems are in the scaling regime, and to reach the scaling regime for NaPSS chains much longer than N=1200 are required.

*This research used resources at the Oak Ridge Leadership Computing Facility at the Oak Ridge National Laboratory, which is supported by the Office of Science of the U.S. Department of Energy under Contract no. DE-AC05-00OR22725. These resources were obtained through the Advanced Scientific Computing Research (ASCR) Leadership Computing Challenge (ALCC).This research was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering under Award KC0203010. This work was performed, in part, at the Center for Integrated Nanotechnologies, an Office of Science User Facility operated for the U.S. Department of Energy (DOE) Office of Science. Sandia National Laboratories is a multi-mission laboratory managed and operated by National Technology and Engineering Solutions of Sandia, LLC., a wholly owned subsidiary of Honeywell International, Inc., for the U.S. Department of Energy's National Nuclear Security Administration under contra

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Presenters

  • Mark J Stevens

    • Sandia National Laboratories

Authors

  • Mark J Stevens

    • Sandia National Laboratories

  • Bryce A Thurston

    • Sandia National Laboratories

  • Gary S Grest

    • Sandia National Laboratories