高分子動的誘電特性の分子動力学シミュレーション

Material type: 文書・図像類

Author: 樋渡, 保秋ほか

Publisher: -

Publication date: 2006-07-10

Material Format: Digital

Capacity, size, etc.: -

NDC: -

View All

Notes on use

Note (General)：: 金沢大学自然科学研究科Application of molecular dynamics simulation to industry is another important role in addition to various basic researches in science and t...

Related materials as well as pre- and post-revision versions

https://kaken.nii.ac.jp/search/?qm=20019491

https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-15607009/

https://kaken.nii.ac.jp/report/KAKENHI-PROJECT-15607009/156070092004kenkyu_seika_hokoku_gaiyo/

Search by Bookstore

Holdings of Libraries in Japan

This page shows libraries in Japan other than the National Diet Library that hold the material.

List of Cooperating Institutions and Databases

Please contact your local library for information on how to use materials or whether it is possible to request materials from the holding libraries.

other

Kanazawa University Repository for Academic Resources
Digital
You can check the holdings of institutions and databases with which 学術機関リポジトリデータベース（IRDB）（機関リポジトリ） is linked at the site of 学術機関リポジトリデータベース（IRDB）（機関リポジトリ）.
Kanazawa University Repository for Academic Resources

Search by Bookstore

Bibliographic Record

You can check the details of this material, its authority (keywords that refer to materials on the same subject, author's name, etc.), etc.

Digital

Material Type: 文書・図像類
Title: 高分子動的誘電特性の分子動力学シミュレーション
Author/Editor: 樋渡, 保秋
Hiwatari, Yasuaki
Author Heading: 樋渡, 保秋
Hiwatari, Yasuaki
Publication Date: 2006-07-10
Publication Date (W3CDTF): 2006-07-10
Alternative Title: Molecular dynamics simulation of dielectric polymers
Periodical title: 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 = 2004 Fiscal Year Final Research Report Summary
No. or year of volume/issue: 2003-2004
Volume: 2003-2004
Pages: 2p.-
Text Language Code: jpn
Subject Heading: 分子動力学シミュレーション
誘電特性
ポリマー
molecular dynamics simulation
dielectric properties
polymers
Target Audience: 一般
Note (General): 金沢大学自然科学研究科
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.
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。
研究課題/領域番号:15607009, 研究期間(年度):2003-2004
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
DOI: 10.24517/00057349
Source: https://kanazawa-u.repo.nii.ac.jp/?action=repository_action_common_download&item_id=51046&item_no=1&attribute_id=26&file_no=1
https://kanazawa-u.repo.nii.ac.jp/?action=repository_action_common_download&item_id=51046&item_no=1&attribute_id=26&file_no=1
Access Restrictions: 限定公開
Rights (production): CC BY-NC-ND
Related Material: https://kaken.nii.ac.jp/search/?qm=20019491
https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-15607009/
https://kaken.nii.ac.jp/report/KAKENHI-PROJECT-15607009/156070092004kenkyu_seika_hokoku_gaiyo/
Data Provider (Database): 国立情報学研究所 : 学術機関リポジトリデータベース（IRDB）（機関リポジトリ）
https://irdb.nii.ac.jp
Original Data Provider (Database): 金沢大学 : 金沢大学学術情報リポジトリKURA