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

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

Keywords:

• Coarse-grained
• model
• polyelectrolyte
• Brownian dynamics
• static structure

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

Additional information

Funding

This work received financial support from Instituto Politécnico Nacional through Grant No. SIP20170233 and from Centro de Investigación y de Estudios Avanzados del Instituto Politécnico Nacional, and also two Consejo Nacional de Ciencia y Tecnología fellowships given to D.J.-M. and M.V.-B.