Overlap Concentration of Sodium Polystyrene Sulfonate in Solution

ACS Macro Lett. 2022 Feb 15;11(2):217-222. doi: 10.1021/acsmacrolett.1c00649. Epub 2022 Jan 18.

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 = 32-192 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 a 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.

Publication types

  • Research Support, U.S. Gov't, Non-P.H.S.
  • Research Support, Non-U.S. Gov't

MeSH terms

  • Molecular Dynamics Simulation*
  • Polystyrenes*
  • Thermodynamics
  • Water / chemistry

Substances

  • Polystyrenes
  • Water
  • polystyrene sulfonic acid