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

Federica Lo Verso*, Sergei A. Egorov, Andrey Milchev, Kurt Binder

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Resumé

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. Finally, a brief discussion of the experiment is given.

OriginalsprogEngelsk
Artikelnummer184901
TidsskriftJournal of Chemical Physics
Vol/bind133
Udgave nummer18
Antal sider10
ISSN0021-9606
DOI
StatusUdgivet - 2010
Udgivet eksterntJa

Fingeraftryk

brushes
Brushes
Density functional theory
Molecular dynamics
Polymers
molecular dynamics
density functional theory
polymers
Chain length
Stretching
Stars
crossovers
monomers
Monomers
Nanoparticles
stars
nanoparticles
profiles
Experiments

Citer dette

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title = "Spherical polymer brushes under good solvent conditions: Molecular dynamics results compared to density functional theory",
abstract = "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. Finally, a brief discussion of the experiment is given.",
author = "{Lo Verso}, Federica and Egorov, {Sergei A.} and Andrey Milchev and Kurt Binder",
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Spherical polymer brushes under good solvent conditions : Molecular dynamics results compared to density functional theory. / Lo Verso, Federica; Egorov, Sergei A.; Milchev, Andrey; Binder, Kurt.

I: Journal of Chemical Physics, Bind 133, Nr. 18, 184901, 2010.

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningpeer review

TY - JOUR

T1 - Spherical polymer brushes under good solvent conditions

T2 - Molecular dynamics results compared to density functional theory

AU - Lo Verso, Federica

AU - Egorov, Sergei A.

AU - Milchev, Andrey

AU - Binder, Kurt

PY - 2010

Y1 - 2010

N2 - 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. Finally, a brief discussion of the experiment is given.

AB - 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. Finally, a brief discussion of the experiment is given.

U2 - 10.1063/1.3494902

DO - 10.1063/1.3494902

M3 - Journal article

C2 - 21073226

AN - SCOPUS:78449310578

VL - 133

JO - The Journal of Chemical Physics

JF - The Journal of Chemical Physics

SN - 0021-9606

IS - 18

M1 - 184901

ER -