• Categoría: Artículo
  • Título: Static structure of sodium polystyrene sulfonate solutions obtained through a coarse-grained model
  • Autor (es): Damián Jacinto-Méndez and Mario Villada-Balbuena and Sara G. Cruz y Cruz, Mauricio D. Carbajal-Tinoco
  • Revista: Molecular Physics
  • Volumen: 116
  • Páginas: 1-10
  • Formato: Enlace
  • Subido por: Mario

Static structure of sodium polystyrene sulfonate solutions obtained through a coarse-grained model

Damián Jacinto-Méndez and Mario Villada-Balbuena and Sara G. Cruz y Cruz, Mauricio D. Carbajal-Tinoco

We present a model based on effective pair interactions to describe the arrangement of sodium polystyrene sulfonate chains in suspension. The potential functions are obtained from the analysis of all-atom simulations and they are the main ingredient of a Brownian dynamics simulation. The resulting configurations are used to reconstruct the corresponding scattering intensity spectra that have the main features of experimental patterns. This coarse-grained model in conjunction with the reconstruction scheme allows us to gain some insights on the structural properties of a polyelectrolyte in solution.