| POLYMERS Vol.66 No.10 |
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COVER STORY
Visualizing Polymers Through Computers |
| COVER STORY: Highlight Reviews |
| 3D Structure Analysis of Multi-Phase Polymer Blends Studied by X-Ray CT | Yukihiro NISHIKAWA |
| <Abstract> Studies on ternary phase-separated structures found in polymer blend systems are briefly reviewed and potential variety of the phase-separated structures is discussed. Further collaborations between experiments and simulation are strongly expected. Keywords: Polymer Blend / Phase Separation / X-Ray CT / Image Analysis |
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| Molecular Dynamics Calculation of a Biopolymer: Protein | Kazushi FUJIMOTO, Susumu OKAZAKI |
| <Abstract> Due to the development of faster computers, molecular dynamics (MD) calculations often can now be used in various fields. In this paper, we present a brief overview on MD calculation of a biopolymer (protein) and viruses. Keywords: Molecular Dynamics Calculation / Protein / Virus |
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| Polymeric Flow Dynamics From a Viewpoint of Multiscale Simulation | Takeshi SATO, Takashi TANIGUCHI |
| <Abstract> In general, macroscopic polymeric flows occur as a consequence of the dynamics of a vast number of constituent polymer chains, in other words, as a consequence of a strong correlation between the dynamics at the microscopic and macroscopic levels. To analyze such systems, it is quite effective to empoly a MultiScale Simulation (MSS) method which can deal with the relation between hierachical levels. In this article, we introduce our results obtained by applying MSS method we have developed to study the polymer melt spinning process and the flow in a contraction-expansion channel. Keywords: Multiscale Simulation / Polymer Rheology / Polymer Processing / Polymer Entanglement / Slip-link Model / Polymer Melt Spinning / Contraction-Expansion Channel |
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| COVER STORY: Topics and Products |
| Polymer Database (PoLyInfo) | Isao KUWAJIMA |
| <Abstract> The Polymer Database (PoLyInfo: http://polymer.nims.go.jp/en) systematically offers various data required for polymeric material design. PoLyInfo is a free online database. The main data source is academic literature on polymers. Information on polymers including names, chemical structures, properties, measurement conditions, processing methods, monomers used and polymerization methods are stored in the database. About 100 types of properties are covered. A property prediction system, a nomenclature system and a NMR database are also available as advanced functions. I report the current status and the future development plan of this database. Keywords: Polymer / Database / Property / Structure |
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| DFT Exploration for Polymerization | Koichiro MIKAMI |
| <Abstract> Theoretical analysis of reaction pathways using DFT calculation is mainly used in the field of reaction methodology, but is still limited in the polymerization field. I introduce two recent DFT results to explain the reaction pathways of novel, and well-known polymerizations; Aryne polymerization, and catalyst transfer condensation polymerization. In the case of the theoretical calculation of aryne polymerization, aryne generated in situ coordinates on “Cu” in copper cyanide, followed by inserts between Cu-CN bond. Then, coordination of another aryne occurs on the copper at the end of substrate, and then the polymerization proceeds as the coordination-insertion is repeated. On the other hand, theoretical calculation of catalyst transfer condensation polymerization predicted that the block copolymerization using a palladium catalyst with NHC ligand would afford copolymer with high triblock nature, which was elucidated experimentally. Keywords: Aryne / Phenylene / DFT / Catalyst / Condensation Polymerization / Living / Thiophene / π-Conjugation |
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| Visualization with Winmostar | Ryuji SAKAMAKI |
| <Abstract> We are developing a simulation software, called Winmostar, which enables the users to visualize the microscopic structures and/or quantuties. In this article, we introduce its functions for molecular modelling, electron structures, spectroscopies, free energy calculations, and three-dimensional printings. Keywords: Quantum Chemistry / Molecular Dynamics / Visualization / Molecular Orbital / Spectroscopy / Free Energy / 3D Printing / Molecular Modeling |
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| Polymer Science and I: A Personal Account |
| From Unaware to Well-Aware | Takahiro ICHIKAWA |
| <Abstract> When I was an undergraduate student, I could start to tackle new research because I was unaware of everything. Now I can continue to tackle new research because I am well-aware of fun of research. |
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| Front-Line Polymer Science |
| Recent Progress in Observation of Polymer Chain Structures in Monolayers by Atomic Force Microscopy | Jiro KUMAKI |
| <Abstract> The observation of polymer structures at a molecular level is one of the most important issues in polymer science. Two-dimensional polymer films, such as Langmuir-Blodgett films, are suitable for observation by atomic force microscopy (AFM), and various polymer structures were successfully observed at the molecular level. We review the recent progress in the observations of polymer structures at the molecular level, especially, real-time observations of polymer chain movements solubilized in a blend monolayer, crystallization into a folded-chain crystal, and a polymer blend melt spreading on a substrate. We believe that the molecular level information obtained by direct observations should improve our understanding of polymer science. Keywords: Langmuir-Blodgett Film / Atomic Force Microscopy / Isolated Chain / Blend / Crystal / Spreading |
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