6533b825fe1ef96bd1282a42
RESEARCH PRODUCT
Spherical polymer brushes under good solvent conditions: molecular dynamics results compared to density functional theory.
Sergei A. EgorovKurt BinderFederica Lo VersoAndrey Milchevsubject
Materials sciencePolymersGeneral Physics and AstronomyNanoparticleFOS: Physical sciencesCondensed Matter - Soft Condensed Matterchemistry.chemical_compoundMolecular dynamicsChain (algebraic topology)Computer SimulationPhysical and Theoretical Chemistrychemistry.chemical_classificationCondensed Matter - Materials ScienceQuantitative Biology::BiomoleculesMolecular StructureMaterials Science (cond-mat.mtrl-sci)PolymerCondensed Matter::Soft Condensed MatterMonomerchemistryChemical physicsSolventsSoft Condensed Matter (cond-mat.soft)NanoparticlesDensity functional theoryPolymer blendStructure factordescription
A coarse grained model for flexible polymers end-grafted to repulsive spherical nanoparticles is studied for various chain lengths and grafting densities under good solvent conditions, by Molecular Dynamics methods and density functional theory. With increasing chain length the monomer density profile exhibits a crossover to the star polymer limit. The distribution of polymer ends and the linear dimensions of individual polymer chains are obtained, while the inhomogeneous stretching of the chains is characterized by the local persistence lengths. The results on the structure factor of both single chain and full spherical brush as well as the range of applicability of the different theoretical tools are presented. Eventually an outlook on experiments is given.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2010-05-03 | The Journal of chemical physics |