Application of Monte Carlo simulation in addressing key issues of complex coacervation formed by polyelectrolytes and oppositely charged colloids

Xiao, Jie; Li, Yunqi

doi:10.1016/j.cis.2016.05.010

Cited by 15 publications

(4 citation statements)

References 134 publications

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“…Considerable work has recently been done to understand PE-surface interactions and the formation process of PE complexes, with several reviews available. [1][2][3][4][5][6][7][8][9] Part of the challenge in understanding PE complex formation and PE-surface interations, lies in the nature of the long-range electrostatic correlations inherent in polyelectrolyte systems. Unlike polymers, polyelectrolytes have acidic/basic groups which, upon deprotonation/protonation in a solution, creates electrically charged segments.…”

Section: Introductionmentioning

confidence: 99%

“…Hence, having a good understanding of how PEs interact with surfaces and other macromolecules and how polyelectrolyte complexes form is needed to properly understand biological processes such as DNA condensation, while also having potential applications in for example gene and drug delivery systems. Considerable work has recently been done to understand PE–surface interactions and the formation process of PE complexes, with several reviews available. − …”

Section: Introductionmentioning

confidence: 99%

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Monte Carlo Simulations of Complexation between Weak Polyelectrolytes and a Charged Nanoparticle. Influence of Polyelectrolyte Chain Length and Concentration

2017

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Complexation between multiple weak polyacid chains and a positively charged spherical nanoparticle has been studied by means of Monte Carlo simulations. By considering titration curves, it is found that variations in the polyacid chain length and concentration, and the polyacid-to-nanoparticle mixing ratio influences the ionization of the system. For larger mixing ratios and longer chain lengths, the titration curves start to exhibit complex shapes with multiple inflection points. We also find that in some cases it is possible to differentiate between free and adsorbed chains, based on the charge probability distribution and the probability distribution of the gyration radius. Furthermore, the adsorption of weak polyacids has been compared with that of strong polyacids and the fraction of adsorbed monomers is found 1 to be slightly larger for the strong polyacids. In addition, the fraction of adsorbed chains can be much lower for the weak polyacids due to their ability to concentrate charge in few chains.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Monte Carlo Simulations of Complexation between Weak Polyelectrolytes and a Charged Nanoparticle. Influence of Polyelectrolyte Chain Length and Concentration

2017

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“…As an example, we have assumed pH = 6, pOH = 8, based on experimental and theoretical phase diagrams pertaining to protein-PE phase separation. [5,55,56] The pK B ≈ 8.0 values represent values close to side chain residues of α-amino acid Histidine (http://www.chem.ucalgary.ca/courses/351/ Carey5th/Ch27/ch27-1-4-2.html). The pK Apol ≈ 12 value on the other hand corresponds to pK A values of RNA which is used quite extensively in protein-PE complexation studies.…”

Section: Numerical Methods and Parametersmentioning

confidence: 99%

Influence of Charge Regulation and Charge Heterogeneity on Complexation between Weak Polyelectrolytes and Weak Proteins Near Isoelectric Point

Samanta

Ganesan

2020

Macro Theory & Simulations

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“…20 Computational and theoretical studies of hybrid coacervates have been limited. A recent report 31 provides an overview of how Monte Carlo simulations combined with a single chain in mean field methodology can be used to investigate the structure of PE-charged particle mixtures. Within this approach, one can outline the conditions necessary for the formation of the macroscopic condensed phase or the finitesize aggregates of nanoparticles with PEs.…”

Section: Introductionmentioning

confidence: 99%

Structure and Dynamics of Hybrid Colloid–Polyelectrolyte Coacervates: Insights from Molecular Simulations

Yu,

Liang,

Nealey

et al. 2023

Macromolecules

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Electrostatic interactions in polymeric systems are responsible for a wide range of liquid−liquid phase transitions that are of importance for biology and materials science. Such transitions are referred to as complex coacervation, and recent studies have sought to understand the underlying physics and chemistry. Most theoretical and simulation efforts to date have focused on oppositely charged linear polyelectrolytes, which adopt nearly ideal-coil conformations in the condensed phase. However, when one of the coacervate components is a globular protein, a better model of complexation should replace one of the species with a spherical charged particle or colloid. In this work, we perform coarse-grained simulations of colloid−polyelectrolyte coacervation using a spherical model for the colloid. Simulation results indicate that the electroneutral cell of the resulting (hybrid) coacervates consists of a polyelectrolyte layer adsorbed on the colloid. Power laws for the structure and the density of the condensed phase, which are extracted from simulations, are found to be consistent with the adsorption-based scaling theory of hybrid coacervation. The coacervates remain amorphous (disordered) at a moderate colloid charge, Q, while an intra-coacervate colloidal crystal is formed above a certain threshold, at Q > Q*. In the disordered coacervate, if Q is sufficiently low, colloids diffuse as neutral nonsticky nanoparticles in the semidilute polymer solution. For higher Q, adsorption is strong and colloids become effectively sticky. Our findings are relevant for the coacervation of polyelectrolytes with proteins, spherical micelles of ionic surfactants, and solid organic or inorganic nanoparticles.

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Application of Monte Carlo simulation in addressing key issues of complex coacervation formed by polyelectrolytes and oppositely charged colloids

Cited by 15 publications

References 134 publications

Monte Carlo Simulations of Complexation between Weak Polyelectrolytes and a Charged Nanoparticle. Influence of Polyelectrolyte Chain Length and Concentration

Monte Carlo Simulations of Complexation between Weak Polyelectrolytes and a Charged Nanoparticle. Influence of Polyelectrolyte Chain Length and Concentration

Influence of Charge Regulation and Charge Heterogeneity on Complexation between Weak Polyelectrolytes and Weak Proteins Near Isoelectric Point

Structure and Dynamics of Hybrid Colloid–Polyelectrolyte Coacervates: Insights from Molecular Simulations

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