| 高分子 Vol.70 No.3 |
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特集 サイバーポリマー
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| 展望 COVER STORY: Highlight Reviews |
| 大規模分子動力学シミュレーションの展望 Large-Scale All-Atomistic Molecular Dynamics Calculations of Polymers |
岡崎 進 Susumu OKAZAKI |
| ＜要旨＞ 「京」や「富岳」など近年の計算機のめざましい発展を背景に、分子動力学（MD）計算に基づいた高分子の力学特性の研究について、高分子種の化学的詳細と力学特性との相関に注目する立場から従来の計算を俯瞰し、分子の特性を正確に記述できる全原子モデルに基づいた計算について展望する。普遍性だけでなく、高分子種の個性に基づいた議論が可能になりつつある。 Keywords: Molecular Dynamics Calculation / All-Atomistic Calculation / Large-Scale Calculation / Fracture of Polymers |
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| マテリアルDXの中でのシミュレーション・データ科学の連携に関する展望 Foresight of Collaborative Study of Both Simulation and Data Science in the Age of Digital Transformation in Materials |
森田 裕史 Hiroshi MORITA |
| ＜要旨＞ 高分子材料科学においてAIからDXにシフトしていく環境において、今後のシミュレーションとデータ科学の連携の展望について述べる。具体的には、データセットの説明変数が目的変数に対する記述子として機能しているかの確認、高分子特有の問題の高次構造の記述子の課題、シミュレーションによるデータ構築、実験を含めたデータの創出・活用の展望について説明する。 Keywords: Higher Order Structure / Descriptor / Scattering Matrix / Correlation Coefficient / OCTA |
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| 分子動力学データの相関関数解析の展望 Prospects for Correlation Function Analysis in Molecular Dynamics Simulations |
萩田 克美 Katsumi HAGITA |
| ＜要旨＞ 高分子系の分子動力学計算で得られるトラジェクトリデータに関し、相関関数解析は有用なデータ解析手段である。高分子物理の基礎について連結行列を軸にして導入説明し、緩和モード解析との関連をわかりやすく示す。時間相関関数から緩和モードを評価する手法改良の進展や、散乱関数などの時間相関関数の計算手法に関する最近の進展も紹介する。 Keywords: Molecular Dynamics Simulation / Polymer Physics / Relaxation Mode Analysis / Time Correlation Function / Scattering Functions |
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| トピックス COVER STORY: Topics and Products |
| ゴム材料のマルチスケール解析 Multiscale Analysis of Rubber |
島 広志 Hiroshi SHIMA |
| ＜要旨＞ Tires are required to have conflicting functions such as low rolling resistance and high wear resistance. In order to achieve these conflicting functions, appropriate control of the viscoelasticity of rubber, the main material of the tire, is necessary. A multiscale approach is required for the viscoelasticity of rubber, which is a nanocomposite composed of fillers such as carbon black and silica, polymers such as natural and synthetic rubbers, and other chemicals. We report on the viscoelasticity prediction of rubber based on the property values near the interface based on molecular dynamics predictions of interfacial kinetics using the finite element method. Keywords: Simulation / Multiscale / Rubber / Composite / Finite Element Analysis / Molecular Dynamics |
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| 高分子の高次構造特徴量－物性相関としてのサイバーポリマー Cyber Polymer as Structure-Property Relationship Using Higher Order Structural Descriptor |
天本 義史・菊武 裕晃・大西 立顕 Yoshifumi AMAMOTO, Hiroteru KIKUTAKE, Takaaki OHNISHI |
| ＜要旨＞ Recently our achievement in structure-property relationship of polymers with higher order structure based on data science methodology was introduced. The mesoscopic descriptor of elastomers in terms of connectivity was developed by complex network analysis, which described some parameters related to stress. In addition, hierarchical structure-property relationship of crystalline polymers was constructed using a higher order descriptor obtained from X-ray images. These approaches enable us to predict desirable properties of polymers with important higher order structure interpreted. Keywords: Data Science / Structure-Property Relationship / Higher Order Structure |
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| 量子化学計算を用いたイオン間相互作用の解析とイオン液体の輸送物性の分子動力学計算 Analysis of Interactions between Ions by QM Calculations and MD Simulations of Transport Properties of Ionic Liquids |
都築 誠二 Seiji TSUZUKI |
| ＜要旨＞ Intermolecular interactions in ion pairs of ionic liquids were studied by ab initio MO calculations. Self-diffusion coefficients of ions in ionic liquids were studied using MD simulations. The relationship between the intermolecular interactions and self-diffusion coefficients of ions was discussed. Keywords: Ionic Liquid / Intermolecular Interaction / Self-Diffusion Coefficient / Ab Initio Calculation / Molecular Dynamics Simulation |
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| 量子化学計算に基づく化学反応の予測 Predicting Chemical Reactions via Quantum Chemical Calculations |
前田 理 Satoshi MAEDA |
| ＜要旨＞ Recently, the importance of prediction of properties, structures, etc. has been rapidly growing in chemistry. Predicting something by an informatics approach from big data has become a recent trend. On the other hand, predicting chemical reactions from the first principles via quantum chemical calculations is the subject of this article. This got possible in simple systems, by utilizing an automated reaction path search method called artificial force induced reaction (AFIR) method. It is also possible to automatically identify the product and related reaction pathways, by applying a kinetics method called rate constant matrix contraction (RCMC) method to reaction path networks obtained by the AFIR method. In this article, three examples are presented: (1) Wöhler synthesis, (2) difluoroglycine derivative synthesis, and (3) thermal transformation of amorphous carbon under existence of carbon nanotube yarn. With these examples, it is demonstrated that the combined AFIR and RCMC methods are highly promising for ab initio prediction of chemical reactions. Keywords: Quantum Chemical Calculation / Density Functional Theory / Reaction Path Network / Chemical Kinetics / Artificial Force Induced Reaction (AFIR) / Rate Constant Matrix Contraction (RCMC) |
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| グローイングポリマー Polymer Science and I: A Personal Account |
| Connecting the Dotsを信じて Believe in “Connecting the Dots” |
飯島 一智 Kazutoshi IIJIMA |
| ＜要旨＞ The story of “Connecting the Dots” by Steve Jobs gives us courage when we try new things. In this essay, I describe the story of my research history, start-up of laboratory, and recent research topics. |
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| 高分子科学最近の進歩 Front-Line Polymer Science |
| 両親媒化に基づくナノ粒子の自律組織化 Directed-Assembly of Amphiphilic Nanoparticles |
中嶋 琢也 Takuya NAKASHIMA |
| ＜要旨＞ Amphiphilic modification on the nanoparticle (NP) surface is a versatile strategy to obtain NP assemblies since the hydrophobic effect is ubiquitous and a guiding principle for the organization of biological molecules such as proteins and biomembranes. Amphiphilic designs on the surface of NPs have been achieved through the modifications of NPs with amphiphilic molecules or a combination of both hydrophilic and hydrophobic ligands. The intrinsic hydrophobicity of most inorganic surfaces is also utilized to make the surface of NPs amphiphilic. NPs with anisotropic morphologies such as nanorods and branched NPs are successfully modified with patterned surface of hydrophilic and hydrophobic domains. Such the nanometer-scale chemical heterogeneity has an important effect on the effective operation of hydrophobic interactions. The combination of shape of NPs and amphiphilic surface pattern readily leads to NPs assembly with well defined structures. Keywords: Self-Assembly / Nanoparticles / Amphiphiles / Electrostatic Interaction / Hydrophobic Effect |
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