Relation between the grafting density of liquid crystal macromolecule and the symmetry of self-assembled bulk phase: coarse-grained molecular dynamics study

Relation between the grafting density of liquid crystal macromolecule and the symmetry of self-assembled bulk phase: coarse-grained molecular dynamics study

I consider a generic coarse-grained model suitable for the study of bulk self-assembly of liquid crystal (LC) macromolecules. The cases include LC dendrimers, gold nanoparticles modified by polymer chains with terminating LC groups and oth. The study is focused on the relation between a number of gr...

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Бібліографічні деталі
Дата:2013
Автор: Ilnytskyi, J.M.
Формат: Стаття
Мова:English
Опубліковано: Інститут фізики конденсованих систем НАН України 2013
Назва видання:Condensed Matter Physics
Онлайн доступ:http://dspace.nbuv.gov.ua/handle/123456789/120848
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Назва журналу:Digital Library of Periodicals of National Academy of Sciences of Ukraine
Цитувати:Relation between the grafting density of liquid crystal macromolecule and the symmetry of self-assembled bulk phase: coarse-grained molecular dynamics study / J.M. Ilnytskyi // Condensed Matter Physics. — 2013. — Т. 16, № 4. — С. 43004:1-12. — Бібліогр.: 35 назв. — англ.

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Digital Library of Periodicals of National Academy of Sciences of Ukraine
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spelling irk-123456789-1208482017-06-14T03:03:28Z Relation between the grafting density of liquid crystal macromolecule and the symmetry of self-assembled bulk phase: coarse-grained molecular dynamics study Ilnytskyi, J.M. I consider a generic coarse-grained model suitable for the study of bulk self-assembly of liquid crystal (LC) macromolecules. The cases include LC dendrimers, gold nanoparticles modified by polymer chains with terminating LC groups and oth. The study is focused on the relation between a number of grafted chains, Nch, and the symmetry of the self-assembled bulk phases. Simple space-filling arguments are used first to estimate stability intervals for a rod-like, disc-like and spherulitic conformations in terms of Nch. These are followed by coarse-grained molecular dynamics simulations for both spontaneous and aided self-assembly of LC macromolecules into bulk phases. In spontaneous self-assembly runs, essential coexistence of rod-like and disc-like conformations is observed (via analysis of the histograms for the molecular asphericity) in a broad interval of Nch, which prevents formation of defect-free structures. The use of uniaxial and planar aiding fields is found to improve self-assembly into monodomain phases by promoting conformations of respective symmetry. Strong shape-phase relation, observed experimentally, is indicated also by the simulations by the coincidence of the stability intervals for the respective conformations with those for the bulk phases. Розглянуто узагальнену модель, придатну для опису об’ємного впорядкування рiдкокристалiчних (РК) макромолекул (наприклад, РК дендримерiв; наночастинок золота, модифiкованих полiмерними ланцюжками iз кiнцевими РК групами тощо). Дослiдження концентрується на взаємозв’язку мiж кiлькiстю приєднаних ланцюжкiв N ch та симетрiєю впорядкованої фази. Використовуючи простi геометричнi обчислення спочатку оцiнено iнтервали стабiльностi для стержне-, диско- та сферо-подiбних молекулярних конформацiй залежно вiд N ch . Далi виконано моделювання за допомогою молекулярної динамiки для спонтанного та керованого самовпорядкування РК макромолекул в об’ємнi фази. Пiд час спонтанного самовпорядкування шляхом аналiзу гiстограм для молекулярної асферичностi виявлено спiвiснування стержне-та дископодiбних конформацiй в широкому iнтервалi N ch , що перешкоджає формуванню бездефектних структур. Використання одновiсного або планарного керуючих полiв суттєво покращує самовпорядкування вiдповiдних монодоменних фаз шляхом селекцiї конформацiй з вiдповiдною симетрiєю. Сильна залежнiсть мiж формою молекули та симетрiєю фази, яка спостерiгається експериментально, також виявляється i при моделюваннi – через спiвпадiння iнтервалiв стабiльностi вiдповiдних конформацiй та об’ємних фаз. 2013 Article Relation between the grafting density of liquid crystal macromolecule and the symmetry of self-assembled bulk phase: coarse-grained molecular dynamics study / J.M. Ilnytskyi // Condensed Matter Physics. — 2013. — Т. 16, № 4. — С. 43004:1-12. — Бібліогр.: 35 назв. — англ. 1607-324X PACS: 02.70.Ns;61.30.Vx;61.30.Cz;61.30.Gd; DOI:10.5488/CMP.16.43004 arXiv:1312.4416 http://dspace.nbuv.gov.ua/handle/123456789/120848 en Condensed Matter Physics Інститут фізики конденсованих систем НАН України
institution Digital Library of Periodicals of National Academy of Sciences of Ukraine
collection DSpace DC
language English
description I consider a generic coarse-grained model suitable for the study of bulk self-assembly of liquid crystal (LC) macromolecules. The cases include LC dendrimers, gold nanoparticles modified by polymer chains with terminating LC groups and oth. The study is focused on the relation between a number of grafted chains, Nch, and the symmetry of the self-assembled bulk phases. Simple space-filling arguments are used first to estimate stability intervals for a rod-like, disc-like and spherulitic conformations in terms of Nch. These are followed by coarse-grained molecular dynamics simulations for both spontaneous and aided self-assembly of LC macromolecules into bulk phases. In spontaneous self-assembly runs, essential coexistence of rod-like and disc-like conformations is observed (via analysis of the histograms for the molecular asphericity) in a broad interval of Nch, which prevents formation of defect-free structures. The use of uniaxial and planar aiding fields is found to improve self-assembly into monodomain phases by promoting conformations of respective symmetry. Strong shape-phase relation, observed experimentally, is indicated also by the simulations by the coincidence of the stability intervals for the respective conformations with those for the bulk phases.
format Article
author Ilnytskyi, J.M.
spellingShingle Ilnytskyi, J.M.
Relation between the grafting density of liquid crystal macromolecule and the symmetry of self-assembled bulk phase: coarse-grained molecular dynamics study
Condensed Matter Physics
author_facet Ilnytskyi, J.M.
author_sort Ilnytskyi, J.M.
title Relation between the grafting density of liquid crystal macromolecule and the symmetry of self-assembled bulk phase: coarse-grained molecular dynamics study
title_short Relation between the grafting density of liquid crystal macromolecule and the symmetry of self-assembled bulk phase: coarse-grained molecular dynamics study
title_full Relation between the grafting density of liquid crystal macromolecule and the symmetry of self-assembled bulk phase: coarse-grained molecular dynamics study
title_fullStr Relation between the grafting density of liquid crystal macromolecule and the symmetry of self-assembled bulk phase: coarse-grained molecular dynamics study
title_full_unstemmed Relation between the grafting density of liquid crystal macromolecule and the symmetry of self-assembled bulk phase: coarse-grained molecular dynamics study
title_sort relation between the grafting density of liquid crystal macromolecule and the symmetry of self-assembled bulk phase: coarse-grained molecular dynamics study
publisher Інститут фізики конденсованих систем НАН України
publishDate 2013
url http://dspace.nbuv.gov.ua/handle/123456789/120848
citation_txt Relation between the grafting density of liquid crystal macromolecule and the symmetry of self-assembled bulk phase: coarse-grained molecular dynamics study / J.M. Ilnytskyi // Condensed Matter Physics. — 2013. — Т. 16, № 4. — С. 43004:1-12. — Бібліогр.: 35 назв. — англ.
series Condensed Matter Physics
work_keys_str_mv AT ilnytskyijm relationbetweenthegraftingdensityofliquidcrystalmacromoleculeandthesymmetryofselfassembledbulkphasecoarsegrainedmoleculardynamicsstudy
first_indexed 2023-10-18T20:38:17Z
last_indexed 2023-10-18T20:38:17Z
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