Coarse-grained modelling and temperature effect on the morphology of PS-b-PI copolymer
© 2019 by the authors. Spontaneous spatial organization behavior and the aggregate morphology of polystyrene-block-polyisoprene (PS-b-PI) copolymer were investigated. Molecular dynamic (MD) and mesoscopic simulations using the dynamic of mean field density functional theory (DDF) were adopted to inv...
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th-cmuir.6653943832-654802019-08-05T04:38:36Z Coarse-grained modelling and temperature effect on the morphology of PS-b-PI copolymer Natthiti Chiangraeng Vannajan Sanghiran Lee Piyarat Nimmanpipug Chemistry Materials Science © 2019 by the authors. Spontaneous spatial organization behavior and the aggregate morphology of polystyrene-block-polyisoprene (PS-b-PI) copolymer were investigated. Molecular dynamic (MD) and mesoscopic simulations using the dynamic of mean field density functional theory (DDF) were adopted to investigate the morphology changes exhibited by this block copolymer (BCP). In the mesoscopic simulations, several atoms in repeating units were grouped together into a bead representing styrene or isoprene segments as a coarse-grained model. Inter-bead interactions and essential parameters for mesoscopic models were optimized from MD simulations. Study indicated that morphology alternations can be induced in this system at annealing temperature of 393, 493, and 533 K. From our simulations, lamellar, bicontinuous, and hexagonally packed cylindrical equilibrium morphologies were achieved. Our simulated morphologies agree well with the reported experimental evidence at the selected temperature. The process of aggregate formation and morphology evolution were concretely clarified. 2019-08-05T04:34:00Z 2019-08-05T04:34:00Z 2019-06-01 Journal 20734360 2-s2.0-85067356116 10.3390/polym11061008 https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85067356116&origin=inward http://cmuir.cmu.ac.th/jspui/handle/6653943832/65480 |
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Chemistry Materials Science Natthiti Chiangraeng Vannajan Sanghiran Lee Piyarat Nimmanpipug Coarse-grained modelling and temperature effect on the morphology of PS-b-PI copolymer |
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© 2019 by the authors. Spontaneous spatial organization behavior and the aggregate morphology of polystyrene-block-polyisoprene (PS-b-PI) copolymer were investigated. Molecular dynamic (MD) and mesoscopic simulations using the dynamic of mean field density functional theory (DDF) were adopted to investigate the morphology changes exhibited by this block copolymer (BCP). In the mesoscopic simulations, several atoms in repeating units were grouped together into a bead representing styrene or isoprene segments as a coarse-grained model. Inter-bead interactions and essential parameters for mesoscopic models were optimized from MD simulations. Study indicated that morphology alternations can be induced in this system at annealing temperature of 393, 493, and 533 K. From our simulations, lamellar, bicontinuous, and hexagonally packed cylindrical equilibrium morphologies were achieved. Our simulated morphologies agree well with the reported experimental evidence at the selected temperature. The process of aggregate formation and morphology evolution were concretely clarified. |
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Natthiti Chiangraeng Vannajan Sanghiran Lee Piyarat Nimmanpipug |
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Natthiti Chiangraeng Vannajan Sanghiran Lee Piyarat Nimmanpipug |
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Natthiti Chiangraeng |
title |
Coarse-grained modelling and temperature effect on the morphology of PS-b-PI copolymer |
title_short |
Coarse-grained modelling and temperature effect on the morphology of PS-b-PI copolymer |
title_full |
Coarse-grained modelling and temperature effect on the morphology of PS-b-PI copolymer |
title_fullStr |
Coarse-grained modelling and temperature effect on the morphology of PS-b-PI copolymer |
title_full_unstemmed |
Coarse-grained modelling and temperature effect on the morphology of PS-b-PI copolymer |
title_sort |
coarse-grained modelling and temperature effect on the morphology of ps-b-pi copolymer |
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2019 |
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https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85067356116&origin=inward http://cmuir.cmu.ac.th/jspui/handle/6653943832/65480 |
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