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DC Field | Value | Language |
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dc.citation.startPage | 123228 | - |
dc.citation.title | POLYMER | - |
dc.citation.volume | 213 | - |
dc.contributor.author | Park, Sungwoo | - |
dc.contributor.author | Moon, Junghwan | - |
dc.contributor.author | Kim, Byungjo | - |
dc.contributor.author | Cho, Maenghyo | - |
dc.date.accessioned | 2024-02-05T10:35:11Z | - |
dc.date.available | 2024-02-05T10:35:11Z | - |
dc.date.created | 2024-02-05 | - |
dc.date.issued | 2021-01 | - |
dc.description.abstract | Shape-memory polyurethanes (SMPUs) are smart semi-crystalline polymers with heat-induced shape memory. The segmented SMPU copolymer simulated in this study consisted of an isocyanate (hard segment) that acts as a netpoint to stabilize the network, and a polyol (soft segment) that, owing to polymer crystallization, acts as a molecular switch. The ratio of hard to soft segments is a determining factor in the thermo-mechanical behavior and shape-memory performance of SMPU copolymers. However, the limitations of the scale of the conventional all-atom molecular dynamics simulation makes it difficult to observe mesoscale phenomena such as the phase-segregated morphology and polymer crystallization. To address this problem, we have developed a coarse-grained (CG) molecular dynamics (MD) model with fewer degrees of freedom by treating multiple atoms as a single bead. We derived the CG intra- and inter-bead potentials of the CG MD model such that the structural and thermodynamic properties would be identical to those of the all-atom reference model. Consequently, polymer crystallization was verified to occur at room temperature with the developed CG potentials. We subsequently investigated the effects of hard-segment content (HSC) on the thermal transition at SMPU melting temperature. We also investigated the influence of HSC on the thermo-elastic behavior and shape-memory properties of SMPU copolymers by simulating a 4-step thermo-mechanical cycle. The results revealed that the microstructure significantly affects macroscopic shape-memory behavior. We expect that this study will be used to improve the prediction and design of the thermo-mechanical behavior of segmented polyurethane or other semi-crystalline polymers. | - |
dc.identifier.bibliographicCitation | POLYMER, v.213, pp.123228 | - |
dc.identifier.doi | 10.1016/j.polymer.2020.123228 | - |
dc.identifier.issn | 0032-3861 | - |
dc.identifier.scopusid | 2-s2.0-85096170649 | - |
dc.identifier.uri | https://scholarworks.unist.ac.kr/handle/201301/81292 | - |
dc.identifier.wosid | 000608418300007 | - |
dc.language | 영어 | - |
dc.publisher | ELSEVIER SCI LTD | - |
dc.title | Multi-scale coarse-grained molecular dynamics simulation to investigate the thermo-mechanical behavior of shape-memory polyurethane copolymers | - |
dc.type | Article | - |
dc.description.isOpenAccess | FALSE | - |
dc.relation.journalWebOfScienceCategory | Polymer Science | - |
dc.relation.journalResearchArea | Polymer Science | - |
dc.type.docType | Article | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.subject.keywordAuthor | Shape-memory polyurethane | - |
dc.subject.keywordAuthor | Semi-crystalline polymer | - |
dc.subject.keywordAuthor | Polymer crystallization | - |
dc.subject.keywordAuthor | Multiscale simulation | - |
dc.subject.keywordAuthor | Coarse-grained molecular dynamics simulation | - |
dc.subject.keywordAuthor | Melting temperature | - |
dc.subject.keywordAuthor | Thermo-mechanical deformation | - |
dc.subject.keywordPlus | AMORPHOUS SWITCHING DOMAINS | - |
dc.subject.keywordPlus | POLYMERS | - |
dc.subject.keywordPlus | CRYSTALLIZATION | - |
dc.subject.keywordPlus | CRYSTALLINITY | - |
dc.subject.keywordPlus | ELASTOMERS | - |
dc.subject.keywordPlus | DEFORMATION | - |
dc.subject.keywordPlus | POTENTIALS | - |
dc.subject.keywordPlus | MORPHOLOGY | - |
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