An Implicit Solvent Ionic Strength (ISIS) Method to Model Polyelectrolyte Systems with Dissipative Particle Dynamics

NK Li and WH Fuss and YG Yingling, MACROMOLECULAR THEORY AND SIMULATIONS, 24, 7-12 (2015).

DOI: 10.1002/mats.201400043

Herein, a new coarse-grained methodology for modeling and simulations of polyelectrolyte systems using implicit solvent ionic strength (ISIS) with dissipative particle dynamics (DPD) is presented. This ISIS model is based on mean-field theory approximation and the soft repulsive potential is used to reproduce the effect of solvent ionic strength. The capability of the ISIS model is assessed via two test cases: dynamics of a single long polyelectrolyte chain and the self-assembly of polyelectrolyte diblock copolymers in aqueous solutions with variable ionic strength. The results are in good agreement with previous experimental observations and theoretical predictions, which indicates that our polyelectrolyte model can be used to effectively and efficiently capture salt-dependent conformational features of large- scale polyelectrolyte systems in aqueous solutions, especially at the salt-dominated regime.

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