| 高分子 Vol.67 No.12 |
| >> Japanese | >> English |
特集 データで「みせる」高分子～隠れた情報を掘り起こす～
|
| 展望 COVER STORY: Highlight Reviews |
| 計算科学による高分子の緩和解析 Relaxation Analysis of Polymers by Computational Science |
高野 宏 Hiroshi TAKANO |
| ＜要旨＞ 近年、大規模なシミュレーションにより、高分子系に関する膨大な時系列データを得ることが可能になっている。これらの時系列データから、運動の遅い重要な自由度を取り出すための解析方法として緩和モード解析の方法を概説する。それは、重要な物理量の時間相関行列の一般化固有値問題を解く方法である。ホモポリマー系への応用例も紹介する。 Keywords: Simulations / Time Series Data / Relaxation Modes and Rates / Relaxation Mode Analysis / Time Correlation Matrices / Generalized Eigenvalue Problem / Homopolymer Systems / 2-Step Relaxation Mode Analysis |
| ページトップへ▲ |
| 高分子の分光分析とケモメトリックス Polymer Spectroscopy with Chemometrics |
森田 成昭・尾崎 幸洋 Shigeaki MORITA, Yukihiro OZAKI |
| ＜要旨＞ 機器分析化学の発展は、ハードウェアの進歩だけでなく、ソフトウェアの進歩にも支えられている。ここでは、最近の分光分析に見られるデータ解析技術の目覚ましい進歩に焦点を当て、分光スペクトルを眺めるだけでは得られない、波形データに隠れた分子情報を計算によって積極的に取得する方法を紹介する。 Keywords: Molecular Spectroscopy / Chemometrics / Multivariate Analysis / Machine Learning / Support Vector Machine / Partial Least Squares Regression / Multivariate Curve Resolution / Two-Dimensional Correlation |
| ページトップへ▲ |
| トピックス COVER STORY: Topics and Products |
| 高分子材料研究におけるディープラーニング活用の入門的事例紹介 Introductory Case Studies of Deep Learning in Polymer Materials |
萩田 克美 Katsumi HAGITA |
| ＜要旨＞ Introductory applications of deep learning to polymeric materials were given. In this manuscript, examples of image classification and super-resolution (SR) of nanoparticles (NPs) filled in rubbers were shown. To generate amount of slice-images of NPs for image classification, three-dimensional structures of nano-particles were estimated from small angle scattering data measured with SPring-8 by Reverse Monte Carlo method. We found that the area sizes larger than (500 nm)2 and the number larger than 2,000 per class are required for good image classification. We also confirmed the generalization ability of this deep learning method is better than that of the support vector machine (SVM) for HOG (histogram of oriented gradient) descriptors. As an example of SR, we considered deep-learning-based method for SR of 3D images with such asymmetric resolution, so as to restore the depth resolution to achieve symmetric resolution. Here, the resolution of SEM is superior to the FIB milling direction. We confirmed that this SR was successful. Keywords: Filler-Filled Rubber / Deep Learning / Super-Resolution / Image Classification / USAXS / FIB-SEM |
| ページトップへ▲ |
| 物質科学のためのトポロジカルデータ解析入門 Introduction to Topological Data Analysis for Material Science |
中村 壮伸 Takenobu NAKAMURA |
| ＜要旨＞ Persistent homology (PH) is a data analysis method invented in this century. PH is represented by a persistence diagram (PD). In this paper, we suppose the reader is material scientist not familiar with mathematics. We will explain persistent homology for the material scientist. The contents are as follows: First, we overview homology intuitively (Sec. 2). Next, we explain how to construct PD and what kind of structure is embedded in it. Moreover, we show the relation with the conventional structure analysis method (Sec. 3). Then, we introduce practical way how to extract information from the PD (Sec. 4). Finally, we will explain the relationship to the soft matter, especially polymer physics (Sec. 5). Keywords: Topological Data Analysis / Persistent Homology / Persistence Diagram / Coarse-Graining |
| ページトップへ▲ |
| 樹脂との密着強度に優れた金属の設計 Design of a Metal with Strong Adhesion to Resin |
岩崎 富生 Tomio IWASAKI |
| ＜要旨＞ A molecular-simulation technique for designing materials with strong adhesion was developed to reduce the material-design time. In this technique, molecular-dynamics simulations were used to evaluate the adhesive fracture energy that is needed to make interface fracture occur. This fracture energy is defined as the difference between the potential energy of material-attached state and that of material-detached state. As an example, the adhesion strength between a polyester resin, which is used for electronics devices, and a metal is described in this paper. By combining the molecular-dynamics simulations with a response-surface method, a metal with the strongest adhesion to a polyester resin is efficiently selected. Keywords: Materials Informatics / Adhesion / Resin / Metal / Interface / Orthogonal Array / Response-Surface Method / Optimization |
| ページトップへ▲ |
| pMAIRS法：官能基ごとの分子配向解析 pMAIRS: Analytical Technique of Molecular Orientation of Any Chemical Group |
長谷川 健 Takeshi HASEGAWA |
| ＜要旨＞ P-polarized multiple-angle incidence resolution spectrometry (pMAIRS) is a spectroscopic technique built on a chemometric idea, which enables us to quantitatively reveal the molecular orientation of any chemical group in a thin film of polymers. pMAIRS spectra consist of the in-plane (IP) and out-of-plane (OP) spectra yielded from an identical sample. If the pMAIRS technique is coupled with infrared (IR) spectroscopy, in particular, the molecular orientation can easily be calculated for every normal mode without any optical parameter when the thickness of the film is less than ca. 500 nm. Another importance of using IR spectroscopy is that the orientation analysis can be performed on any polymer thin film, no matter what the crystallinity and the surface roughness are, which can be a uniquely powerful tool for structural analysis of a polymer thin film. Keywords: pMAIRS / CLS Regression / Molecular Orientation Analysis / Thin Film / IR Spectroscopy / Rough Surface |
| ページトップへ▲ |
| グローイングポリマー Polymer Science and I: A Personal Account |
| 超分子センサの実践利用を目指して Toward Practical Applications of Supramolecular Sensors |
南 豪 Tsuyoshi MINAMI |
| ＜要旨＞ Supramolecular sensors for biologically important species or pollutants are some of the most promising applications of molecular recognition materials. To be harnessed for rigorous analytical assignments, my research centers on molecular design and synthesis of materials for optical chemosensor arrays as well as fabrication of organic transistor-based chemical sensor devices. |
| ページトップへ▲ |
| 高分子科学最近の進歩 Front-Line Polymer Science |
| 星型ポリマーは何が面白いのか？ What Makes Star-Shaped Polymer Fascinating? |
金岡 鐘局・伊田 翔平 Shokyoku KANAOKA, Shohei IDA |
| ＜要旨＞ Star-shaped polymers are characterized by dense arm chains leading to their characteristic mobility; and many end-functional groups per molecule, which can be used for reaction and/or efficient interaction. These features would induce unique properties and functions distinct from linear polymers. This article focuses on stimuli-responsive star polymers; surface and interfacial science with star polymers; and new synthetic strategies, which have recently been reported. The recent examples outlined in the article indicate that studies on star-shaped polymers have been entering a new stage. Keywords: Star-Shaped Polymer / Living Polymerization / Stimuli-Responsive Polymer / Surface Functionalization / Polymer Gel |
| ページトップへ▲ |
| Copyright(C) 2018 The Society of Polymer Science, Japan All Rights Reserved. |