Spherical polymer brushes under good solvent conditions: Molecular dynamics results compared to density functional theory

Verso, Federica Lo; Егоров, С. А.; Milchev, A.; Binder, Kurt

doi:10.1063/1.3494902

Cited by 99 publications

(165 citation statements)

References 82 publications

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“…6 represent the data we obtained previously for spherical brushes in good solvent. 19 As for the full density profile (Fig. 2), here one can see that the intermediate region of the corona at the theta temperature (T ¼ 3.0) is in general higher than in the good solvent case.…”

Section: Single Polymer Brush In Solvent Of Variable Quality a mentioning

confidence: 57%

“…2), here one can see that the intermediate region of the corona at the theta temperature (T ¼ 3.0) is in general higher than in the good solvent case. Already at theta ¼ 3.0 a higher percentage of the end monomers are much closer to the grafting point than in the good solvent case and the molecule Comparison of the radial density profiles r(r) vs. r for the theta solvent case (T ¼ 3.0) to the good solvent case studied previously, 19 for the four chain lengths N ¼ 20, 40, 60 and 80, and two grafting densities:…”

Section: Single Polymer Brush In Solvent Of Variable Quality a mentioning

confidence: 93%

“…This arrangement has been obtained by a ''geodesic subdivision'' procedure (see ref. 19,27 for details). The advantage of modeling the surface of the core particle in this way, as a regular arrangement of fixed units, is that the interaction among the effective monomers of the polymer chains and the particles forming the surface can be described in terms of effective pairwise interactions.…”

Section: Some Comments On the Simulated Model And The Molecular Dmentioning

confidence: 99%

“…[5][6][7][8][9][10][11][12][13][14][15] ''Smart'' polymer brush nanoparticles can be made extremely responsive to various parameters such as pH value, temperature, magnetic fields etc. 16,17 Further applications are related to the similarity among nanoparticles with grafted flexible polymers and spherical micelles, 18,19 with the (insoluble) A-block of diblock polymer in a selective solvent forming a dense spherical core from which the B-blocks stick out. Motivated by their potential and versatility, we tried here to elucidate the generic behavior of spherical homopolymer brushes in two kinds of environment, namely (i) a solvent of variable quality formed by small molecules, and (ii) a solvent formed by a dense melt of long flexible macromolecules, where the compatibility described in terms of a Flory-Huggins c-parameter 20 between grafted and non-grafted chains is an issue.…”

Section: Introductionmentioning

confidence: 99%

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Effect of the solvent quality on the structural rearrangement of spherical brushes: coarse-grained models

et al. 2012

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A coarse-grained model for flexible polymers end-grafted to repulsive spherical nanoparticles is studied for various polymer lengths, grafting densities, and nanoparticle sizes by molecular dynamics simulations, considering variable solvent quality in the framework of an implicit solvent treatment. Below the theta point, the tuning of the temperature strongly influences the coverage of the nanoparticle surface by collapsed single chains or clusters of several chains. The shape and size of the aggregates depend on the number of monomers and surface density of the polymers. Specifically we analyzed the effect of the solvent quality on the density profiles and radius of gyration of the single molecule. The stretching of the chains parallel to the surface, required for the cluster formation, leads to a slightly non-monotonic temperature variation of the polymer linear dimensions at intermediate chain lengths. For theta conditions, however, the chains are still stretched in the radial direction. In particular for long chains a crossover to the star polymer limit occurs that is studied in detail with self-consistent field theory. At a theoretical level we extended our study exploring the case of a spherical brush embedded in a polymer melt. For different choices of the Flory-Huggins parameter between free and grafted chains, the amount of monomers of the free chains adsorbed on the nanoparticle surface is predicted via self-consistent field calculations.

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Section: Single Polymer Brush In Solvent Of Variable Quality a mentioning

confidence: 57%

Section: Single Polymer Brush In Solvent Of Variable Quality a mentioning

confidence: 93%

Section: Some Comments On the Simulated Model And The Molecular Dmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Effect of the solvent quality on the structural rearrangement of spherical brushes: coarse-grained models

et al. 2012

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“…19 The Daoud-Cotton model 20 provides a scaling theory for the properties of polymer brushes on curved surfaces [21][22][23] and in star polymer solutions. 21,24,25 Star polymer solutions interacting through pairwise steric-repulsive potentials have been shown a) Author to whom correspondence should be addressed.…”

Section: Introductionmentioning

confidence: 99%

Structure of solvent-free grafted nanoparticles: Molecular dynamics and density-functional theory

Chremos

Panagiotopoulos

et al. 2011

The Journal of Chemical Physics

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The structure of solvent-free oligomer-grafted nanoparticles has been investigated using molecular dynamics simulations and density-functional theory. At low temperatures and moderate to high oligomer lengths, the qualitative features of the core particle pair probability, structure factor, and the oligomer brush configuration obtained from the simulations can be explained by a density-functional theory that incorporates the configurational entropy of the space-filling oligomers. In particular, the structure factor at small wave numbers attains a value much smaller than the corresponding hardsphere suspension, the first peak of the pair distribution function is enhanced due to entropic attractions among the particles, and the oligomer brush expands with decreasing particle volume fraction to fill the interstitial space. At higher temperatures, the simulations reveal effects that differ from the theory and are likely caused by steric repulsions of the expanded corona chains.

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Polymer Brushes on Flat and Curved Substrates: What Can be Learned from Molecular Dynamics Simulations

Binder

Егоров

Milchev

2017

Polymer and Biopolymer Brushes

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Spherical polymer brushes under good solvent conditions: Molecular dynamics results compared to density functional theory

Cited by 99 publications

References 82 publications

Effect of the solvent quality on the structural rearrangement of spherical brushes: coarse-grained models

Effect of the solvent quality on the structural rearrangement of spherical brushes: coarse-grained models

Structure of solvent-free grafted nanoparticles: Molecular dynamics and density-functional theory

Polymer Brushes on Flat and Curved Substrates: What Can be Learned from Molecular Dynamics Simulations

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