Computer simulation of anisotropic polymer brushes
Tupitsyna, Alla I. (Author), Darinskii, Anatoly A. (Author), Emri, Igor (Author), Allen, C. Michael (Author)

URLURL - Presentation file, Visit http://dx.doi.org/10.1039/b711649g This link opens in a new window

A polymer brush with chains consisting of anisotropic monomers, in a liquid consisting of free spherical particles, is studied by the molecular dynamics method. It is shown that, at some value of the concentration of spheres, a liquid-crystal or oriented-domain transition occurs in the brush. A densely-grafted brush and a sparsely-grafted brush are studiedč for this system, the transition point seems not to depend strongly upon the grafting density. In the case of the densely-grafted brush, a liquid-crystal transitionproceeds via an intermediate microphase segregated state. One microphase, located near the grafting surface, is characterized by high density and high degree of ordering of monomers. This part of the brush contains only a small concentration of spheres. On the periphery of the brush,a disordered microphase with low monomer density is located. This part of the brush is enriched with spherical particles. The two microphases are separated by a well-defined boundary. On increasing the sphere concentration, the boundary between microphases shifts towards the periphery, and eventually the ordered microphase extends through the whole brush volume. The monomers ofthe densely-grafted brush in their ordered state form different structures, namely, a smectic structure at relatively low values of sphere concentration, and a structure of orientationally ordered domains at the higher sphere densities.

Keywords:polimeri, nanostrukture, verige, računalniške simulacije, modeli, metode, anisotropic polymer brushes, computer simulation, chains, models, methods
Work type:Not categorized (r6)
Tipology:1.01 - Original Scientific Article
Organization:FS - Faculty of Mechanical Engineering
Number of pages:str. 108-121
Numbering:Letn. 4, št. 1
ISSN on article:1744-683X
COBISS.SI-ID:10248731 Link is opened in a new window
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Record is a part of a journal

Title:Soft matter
Publisher:Royal Society of Chemistry
COBISS.SI-ID:19616551 This link opens in a new window

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