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高分子動的誘電特性の分子動力学シミュレーション
https://doi.org/10.24517/00057349
https://doi.org/10.24517/000573491863fad1-4559-40d9-a710-250623213963
名前 / ファイル | ライセンス | アクション |
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SC-PR-HIWATARI-Y-kaken 2006-2p.pdf (69.4 kB)
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Item type | 報告書 / Research Paper(1) | |||||
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公開日 | 2022-05-19 | |||||
タイトル | ||||||
タイトル | 高分子動的誘電特性の分子動力学シミュレーション | |||||
タイトル | ||||||
言語 | en | |||||
タイトル | Molecular dynamics simulation of dielectric polymers | |||||
言語 | ||||||
言語 | jpn | |||||
資源タイプ | ||||||
資源タイプ識別子 | http://purl.org/coar/resource_type/c_18ws | |||||
資源タイプ | research report | |||||
ID登録 | ||||||
ID登録 | 10.24517/00057349 | |||||
ID登録タイプ | JaLC | |||||
著者 |
樋渡, 保秋
× 樋渡, 保秋 |
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著者別表示 |
Hiwatari, Yasuaki
× Hiwatari, Yasuaki |
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提供者所属 | ||||||
内容記述タイプ | Other | |||||
内容記述 | 金沢大学自然科学研究科 | |||||
書誌情報 |
平成16(2004)年度 科学研究費補助金 基盤研究(C) 研究成果報告書概要 en : 2004 Fiscal Year Final Research Report Summary 巻 2003-2004, p. 2p., 発行日 2006-07-10 |
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抄録 | ||||||
内容記述タイプ | Abstract | |||||
内容記述 | Application of molecular dynamics simulation to industry is another important role in addition to various basic researches in science and technology. Two examples have been studied here. (1)A molecular dynamic study of a nanoparticle-composite polymer has been carried out to investigate key parameters which control fundamental properties of polymers such as glass transition temperature, thermal expansion coefficient, specific heat etc. (2)The second study is one for the material design of dielectric polymers, such as a portable phone in near future which works in a much higher frequency domain than presently used one and consequently makes possible faster and more massive communication at once. For these purposes we study here complex dielectric properties of a polymer by molecular dynamics simulations. As far as the dielectric constant is concerned, the charge distribution of polymers is essential. However the introduction of charges into any molecular simulation systems must be a time consuming problem in comparison with the case without charges. Then to avoid this time consuming problem here we take a simple polymer model which do not incorporate charges, and instead assume inherent positive and negative charges in corresponding bases in polymers but do not take into consideration these charges positively in molecular dynamics simulation, which make it possible to define intra dipole moments in each polymer molecule. The summation of these intra dipole moments gives rise to define the total dipole of each polymer molecule. In this study we only consider the case in which such dipoles of each polymer are orientated along the molecular bonds irrespective the direction, which is often called type A. In the present model the bending motion of two successive dipole moments is taken into consideration. This mode is particularly important in the frequency region as high as an order of GHz, corresponding to the case of our main concerns. We note that neglecting such a freedom of bending motion is not a proper model. |
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抄録 | ||||||
内容記述タイプ | Abstract | |||||
内容記述 | 分子動力学シミュレーションの使命のひとつとして企業の製品開発現場の問題解決への応用事例の研究があるが、本研究では以下の考察を行った。 (1)ポリマーの基本的な性質(ガラス転移温度、熱膨張係数、比熱など・・・)の支配要因(ミクロパラメーター)を考察し、これらの基本熱力学的属性を自由に制御する支配要因を探すことを目的として、ナノコンポジット系の分子動力学シミュレーションを行った。ポリマー(ここではPE)にナノサイズの粒子を加えることによる物性(特にガラス転移温度)の変化を考察した。 (2)次世代の通信機器の開発目標として数百ギガヘルツ帯からテラヘルツ帯の周波数に使用できる製品開発が注目されている。これが可能になれば通信量の飛躍的な増大をはかることができ携帯電話などの性能が飛躍的に向上する。本研究ではこれらの目的に適う高分子誘電材料の分子デザインを分子動力学シミュレーションの方法により考察したものである。物質の誘電率に関して言えば、分子の分極(電気双局子モーメント)が鍵となる。高分子材料の場合は分子内の分極と分子間分極と区別できるが、中でも前者の分布(構造)は我々の関心のある周波数帯の誘電特性に最重要である。本研究ではこのような分子内分極のみを考慮し、分子間分極は無視して、電気双局子モーメントの自己相関関数のパワースペクトラムから誘電特性を求めた。 |
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内容記述 | ||||||
内容記述タイプ | Other | |||||
内容記述 | 研究課題/領域番号:15607009, 研究期間(年度):2003-2004 | |||||
内容記述 | ||||||
内容記述タイプ | Other | |||||
内容記述 | 出典:研究課題「高分子動的誘電特性の分子動力学シミュレーション」課題番号15607009 (KAKEN:科学研究費助成事業データベース(国立情報学研究所)) (https://kaken.nii.ac.jp/report/KAKENHI-PROJECT-15607009/156070092004kenkyu_seika_hokoku_gaiyo/)を加工して作成 |
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著者版フラグ | ||||||
出版タイプ | AM | |||||
出版タイプResource | http://purl.org/coar/version/c_ab4af688f83e57aa | |||||
関連URI | ||||||
識別子タイプ | URI | |||||
関連識別子 | https://kaken.nii.ac.jp/search/?qm=20019491 | |||||
関連名称 | https://kaken.nii.ac.jp/search/?qm=20019491 | |||||
関連URI | ||||||
識別子タイプ | URI | |||||
関連識別子 | https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-15607009/ | |||||
関連名称 | https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-15607009/ | |||||
関連URI | ||||||
識別子タイプ | URI | |||||
関連識別子 | https://kaken.nii.ac.jp/report/KAKENHI-PROJECT-15607009/156070092004kenkyu_seika_hokoku_gaiyo/ | |||||
関連名称 | https://kaken.nii.ac.jp/report/KAKENHI-PROJECT-15607009/156070092004kenkyu_seika_hokoku_gaiyo/ |