Complex formation between a nanoparticle and a weak polyelectrolyte chain: Monte Carlo simulations

Ulrich, Serge; Laguecir, Abohachem; Stoll, Serge

doi:10.1007/s11051-004-3548-4

Cited by 23 publications

(25 citation statements)

References 13 publications

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“…The results of shorter simulations with salt at concentrations of 10 and 100 mM have been been included in the Supporting Information. Here, it is seen that the titration curve is pushed to the right with increasing salt concentration (Figure S3), as previously seen . Regarding density distributions (Figure S4), these have similar shape at concentrations of 10 mM when compared to the case with no salt.…”

Section: Resultssupporting

confidence: 81%

“…Here, it is seen that the titration curve is pushed to the right with increasing salt concentration (Figure S3), as previously seen. 49 Regarding density distributions (Figure S4), these have similar shape at concentrations of 10 mM when compared to the case with no salt. For example, the effect of salt on the bridge formation at pH−pK 0 = −2 is not large either, as seen in Figure S5.…”

Section: ■ Results and Discussionmentioning

confidence: 81%

“…S3), as previously seen. 49 Regarding density distributions (Fig. S4), these have a similar shape at concentrations of 10 mM, when compared to the case with no salt.…”

Section: Conformational Behaviourmentioning

confidence: 71%

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pH-Dependent Polyelectrolyte Bridging of Charged Nanoparticles

2018

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Systems comprised of polyelectrolytes and charged nanoparticles are of great technological interest, being common components in formulations among other uses. The colloidal stability of formulations is an important issue, and thus a large effort has been made to study the interactions of individual components in these systems. Here, the complexation and adsorption of an annealed (pH-dependent) polyelectrolyte to two spherical nanoparticles has been studied using coarse-grained Monte Carlo simulations. This has been done mainly by varying the solution pH and separation distance (concentration) between the nanoparticles. The polyelectrolyte charge distribution is seen to vary with nanoparticle separation distance and its ability to bridge both nanoparticles changes with pH. The flexible polyelectrolyte creates compact, multi-link bridges at short nanoparticle separation distances, and evolves to a stretched single-link bridge at longer distances, where a larger fraction of the polyelectrolyte wraps around the nanoparticles. The annealed polyelectrolyte is also compared with a quenched polyelectrolyte of similar fixed fractional charge. Here, it is found a difference in adsorption ability at low pH/ionization due to the ability of the annealed polyelectrolytes to concentrate charges in the vicinity of the nanoparticle. At intermediate polyelectrolyte charge fractions and with increasing nanoparticle separation distances, the annealed system is able to link nanoparticles at larger distances as compared to the quenched, in good agreement with experimental observations. The results in this work contribute to the understanding of the effect of annealed polyelectrolytes and pH variations in the phase behaviour of polyelectrolyte-nanoparticle systems, potentially aiding in the design and optimization of pH-responsive systems.

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Section: Resultssupporting

confidence: 81%

Section: ■ Results and Discussionmentioning

confidence: 81%

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pH-Dependent Polyelectrolyte Bridging of Charged Nanoparticles

2018

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“…For example, the long-range attractive and/or repulsive character of the electrostatic interactions between polyelectrolytes and colloids, the role of solution chemistry, the geometry and concentration of polyelectrolytes and colloids and charge inversion are specific properties of these systems that are only partially understood. In order to better understand how polyelectrolytes (flexible, semi-flexible and rigid) interact with charged colloidal particles, a Monte Carlo approach is briefly described here [86][87][88][89][90][91][92][93][94]. Owing to screening effects, the role of ionic strength is discussed, since it will play a key role, in controlling both chain conformations, via the electrostatic persistence length, and the interaction energy of polyelectrolytes with the particles.…”

Section: Monte Carlo Simulations: Charged Polymer Chain Adsorption Onmentioning

confidence: 99%

Fractal Structures and Mechanisms in Coagulation/Flocculation Processes in Environmental Systems: Theoretical Aspects

Stoll

Silvia

2008

Biophysical Chemistry of Fractal Structures and Processes in Environmental Systems

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“…Therefore, product optimization needs to be carried out primarily towards two parameters the charge density and degree of branching but maintaining a high molar mass. Recent results of modeling and simulations considering the polyelectrolyte characteristics as well as the medium quality by including particle charge, particle concentration, particle size, pH of the medium, and ionic strength support this strategy [9]. Coarse-grain molecular models indicate that the floc density, and hence dry material, is, indeed, optimized at intermediate-to-high branching levels such as 2-4 long chain branches per molecule.…”

Section: Introductionmentioning

confidence: 97%

The Analytical Ultracentrifuge for the Characterization of Polydisperse Polyelectrolytes

Bourdillon¹,

Hunkeler²,

Wandrey³

Analytical Ultracentrifugation VIII

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High molar mass polyelectrolytes, which are polydisperse concerning the molar mass, the charge density, and the chain architecture were characterized by hydrodynamic methods, in particular analytical ultracentrifugation. The samples of interest were a series of copolymers differing in the degree of branching at constant chemical composition/charge density and highly branched polyelectrolytes of various charge density/chemical composition. Combining synthetic boundary and sedimentation velocity experiments, and running at various speeds, allowed to identify the degree of homogeneity of the various distributions of the samples. It was illustrated that homogeneous batches of highly branched high molar mass polyelectrolytes can be synthesized with a negligible fraction of crosslinked molecules. Surprisingly, the sedimentation coefficient distribution of the main fraction was relatively narrow indicating a tight branching distribution. Overall, AUC delivers a variety of detail information, which cannot be obtained by other methods either due to lack of sensitivity or non-resolution of polydispersity.

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Complex formation between a nanoparticle and a weak polyelectrolyte chain: Monte Carlo simulations

Cited by 23 publications

References 13 publications

pH-Dependent Polyelectrolyte Bridging of Charged Nanoparticles

pH-Dependent Polyelectrolyte Bridging of Charged Nanoparticles

Fractal Structures and Mechanisms in Coagulation/Flocculation Processes in Environmental Systems: Theoretical Aspects

The Analytical Ultracentrifuge for the Characterization of Polydisperse Polyelectrolytes

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