ABSTRACT
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.
GRAPHICAL ABSTRACT
![](/cms/asset/30a2cd87-6d10-4e06-8b0f-1b1bece69b7e/tmph_a_1471225_uf0001_c.jpg)
Acknowledgments
We acknowledge helpful discussions with Fernando Favela. The simulations were carried out at the hybrid cluster Xiuhcoatl (LANCAD node-Cinvestav) of CGSTIC-Cinvestav.
Disclosure statement
No potential conflict of interest was reported by the authors.
ORCID
Mauricio D. Carbajal-Tinoco http://orcid.org/0000-0002-3174-75403174-7540