Electrostatic hindrance to diffusion in flexible crosslinked gels: A coarse-grained simulation study

In this work, we study how electrostatic forces slow down the diffusion of solute in flexible gels through coarse-grained simulations. The model used explicitly considers the movement of solute particles and polyelectrolyte chains. These movements are performed by following a Brownian dynamics algor...

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Bibliographic Details
Published in:The Journal of chemical physics 2023-07, Vol.159 (1)
Main Authors: Pérez-Mas, Luis, del Mar, Ramos-Tejada María, José-Alberto, Maroto-Centeno, Quesada-Pérez, Manuel
Format: Article
Language:English
Subjects:
Algorithms
Diffusion coefficient
Diffusion rate
Gels
Ions
Polyelectrolytes
Simulation
Species diffusion
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Summary:In this work, we study how electrostatic forces slow down the diffusion of solute in flexible gels through coarse-grained simulations. The model used explicitly considers the movement of solute particles and polyelectrolyte chains. These movements are performed by following a Brownian dynamics algorithm. The effect of three electrostatic parameters characterizing the system (solute charge, polyelectrolyte chain charge, and ionic strength) is analyzed. Our results show that the behavior of both the diffusion coefficient and the anomalous diffusion exponent changes upon the reversal of the electric charge of one of the species. In addition, the diffusion coefficient in flexible gels differs significantly from that in rigid gels if the ionic strength is low enough. However, the effect of chain flexibility on the exponent of anomalous diffusion is significant even at high ionic strength (100 mM). Our simulations also prove that varying the polyelectrolyte chain charge does not have exactly the same effect as varying the solute particle charge.
ISSN:0021-9606
1089-7690
DOI:10.1063/5.0151353