Complex coacervation: A field theoretic simulation study of polyelectrolyte complexation

Abstract

Using the complex Langevin sampling strategy, field theoretic simulations are performed to study the equilibrium phase behavior and structure of symmetric polycation-polyanion mixtures without salt in good solvents. Static structure factors for the segment density and charge density are calculated and used to study the role of fluctuations in the electrostatic and chemical potential fields beyond the random phase approximation. We specifically focus on the role of charge density and molecular weight on the structure and complexation behavior of polycation-polyanion solutions. A demixing phase transition to form a ``complex coacervate'' is observed in strongly charged systems, and the corresponding spinodal and binodal boundaries of the phase diagram are investigated.

References in corpus (9)

• Neutral and Charged Polymers at Interfaces
• Self-consistent field theories for complex fluids
• Complexation of oppositely charged polyelectrolytes: effect of ion pair formation
• Fluctuation effects in ternary AB+A+B polymeric emulsions
• Field-Theoretic Simulations of Polyelectrolyte Complexation
• Phase diagram of diblock polyampholyte solutions
• Complex Probabilities on R^N as Real Probabilities on C^N and an Application to Path Integrals
• Representation of Complex Probabilities
• The Mechanism of Complex Langevin Simulations

Cited by in corpus (7)

• Model for disordered proteins with strongly sequence-dependent liquid phase behavior
• Complex Langevin and other approaches to the sign problem in quantum many-body physics
• A multi-species exchange model for fully fluctuating polymer field theory simulations
• Ultrasoft primitive model of polyionic solutions: structure, aggregation, and dynamics
• Scattering Evidence of Positional Charge Correlations in Polyelectrolyte Complexes
• GCMe: Efficient implementation of the Gaussian core model with smeared electrostatic interactions for molecular dynamics simulations of soft matter systems
• A Bottom-Up Field-Theoretic Framework via Hierarchical Coarse-Graining: Generalized Mode Theory