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

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

Research output: Contribution to journalArticle

Abstract

© 2018, © 2018 Informa UK Limited, trading as Taylor & Francis Group. 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.
Original languageAmerican English
Pages (from-to)2244-2253
Number of pages2018
JournalMolecular Physics
DOIs
StatePublished - 2 Sep 2018

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sulfonates
polystyrene
Suspensions
sodium
Polyelectrolytes
ingredients
Structural properties
simulation
Scattering
Atoms
Computer simulation
configurations
scattering
atoms
interactions
polystyrene sulfonic acid

Cite this

Jacinto-Méndez, Damián ; Villada-Balbuena, Mario ; Cruz y Cruz, Sara G. ; Carbajal-Tinoco, Mauricio D. / Static structure of sodium polystyrene sulfonate solutions obtained through a coarse-grained model. In: Molecular Physics. 2018 ; pp. 2244-2253.
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Static structure of sodium polystyrene sulfonate solutions obtained through a coarse-grained model. / Jacinto-Méndez, Damián; Villada-Balbuena, Mario; Cruz y Cruz, Sara G.; Carbajal-Tinoco, Mauricio D.

In: Molecular Physics, 02.09.2018, p. 2244-2253.

Research output: Contribution to journalArticle

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