Resumen
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.
Idioma original | Inglés |
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Páginas (desde-hasta) | 2244-2253 |
Número de páginas | 10 |
Publicación | Molecular Physics |
Volumen | 116 |
N.º | 17 |
DOI | |
Estado | Publicada - 2 sep. 2018 |
Publicado de forma externa | Sí |