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Molecular dynamics simulations of atomic transport of hard sphere fluids: A verification of Speedy's equation for the self-diffusion of hard sphere fluids
https://jaxa.repo.nii.ac.jp/records/41863
https://jaxa.repo.nii.ac.jp/records/41863f8fa0244-f5f1-49f7-a518-0130b1d3f342
名前 / ファイル | ライセンス | アクション |
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29039004.pdf (226.2 kB)
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Item type | テクニカルレポート / Technical Report(1) | |||||
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公開日 | 2015-03-26 | |||||
タイトル | ||||||
言語 | en | |||||
タイトル | Molecular dynamics simulations of atomic transport of hard sphere fluids: A verification of Speedy's equation for the self-diffusion of hard sphere fluids | |||||
言語 | ||||||
言語 | eng | |||||
キーワード | ||||||
主題Scheme | Other | |||||
主題 | 分子動力学シミュレーション | |||||
キーワード | ||||||
主題Scheme | Other | |||||
主題 | 剛球体流体 | |||||
キーワード | ||||||
主題Scheme | Other | |||||
主題 | 原子移動 | |||||
キーワード | ||||||
主題Scheme | Other | |||||
主題 | 自己拡散 | |||||
キーワード | ||||||
主題Scheme | Other | |||||
主題 | 拡散係数 | |||||
キーワード | ||||||
主題Scheme | Other | |||||
主題 | Speedy方程式 | |||||
キーワード | ||||||
主題Scheme | Other | |||||
主題 | 液体金属 | |||||
キーワード | ||||||
主題Scheme | Other | |||||
主題 | 充填率 | |||||
キーワード | ||||||
主題Scheme | Other | |||||
主題 | 液体構造 | |||||
キーワード | ||||||
主題Scheme | Other | |||||
主題 | 後方散乱係数 | |||||
キーワード | ||||||
主題Scheme | Other | |||||
主題 | 動径分布関数 | |||||
キーワード | ||||||
言語 | en | |||||
主題Scheme | Other | |||||
主題 | molecular dynamic simulation | |||||
キーワード | ||||||
言語 | en | |||||
主題Scheme | Other | |||||
主題 | hard sphere fluid | |||||
キーワード | ||||||
言語 | en | |||||
主題Scheme | Other | |||||
主題 | atomic transport | |||||
キーワード | ||||||
言語 | en | |||||
主題Scheme | Other | |||||
主題 | self diffusion | |||||
キーワード | ||||||
言語 | en | |||||
主題Scheme | Other | |||||
主題 | diffusion coefficient | |||||
キーワード | ||||||
言語 | en | |||||
主題Scheme | Other | |||||
主題 | Speedys equation | |||||
キーワード | ||||||
言語 | en | |||||
主題Scheme | Other | |||||
主題 | liquid metal | |||||
キーワード | ||||||
言語 | en | |||||
主題Scheme | Other | |||||
主題 | packing fraction | |||||
キーワード | ||||||
言語 | en | |||||
主題Scheme | Other | |||||
主題 | liquid structure | |||||
キーワード | ||||||
言語 | en | |||||
主題Scheme | Other | |||||
主題 | back scattering factor | |||||
キーワード | ||||||
言語 | en | |||||
主題Scheme | Other | |||||
主題 | radial distribution function | |||||
資源タイプ | ||||||
資源タイプ識別子 | http://purl.org/coar/resource_type/c_18gh | |||||
資源タイプ | technical report | |||||
その他のタイトル | ||||||
その他のタイトル | 剛体球流体の原子輸送の分子動力学シミュレーション:剛体球流体の自己拡散に対するSpeedyの方程式の検証 | |||||
著者 |
森本, 久雄
× 森本, 久雄× 亀井, 信一× 正木, 匡彦× 伊丹, 俊夫× Morimoto, Hisao× Kamei, Shinichi× Masaki, Tadahiko× Itami, Toshio |
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著者所属 | ||||||
三菱総合研究所 | ||||||
著者所属 | ||||||
三菱総合研究所 | ||||||
著者所属 | ||||||
宇宙開発事業団 | ||||||
著者所属 | ||||||
宇宙開発事業団 | ||||||
著者所属(英) | ||||||
en | ||||||
Mitsubishi Research Institute Inc | ||||||
著者所属(英) | ||||||
en | ||||||
Mitsubishi Research Institute Inc | ||||||
著者所属(英) | ||||||
en | ||||||
National Space Development Agency of Japan | ||||||
著者所属(英) | ||||||
en | ||||||
National Space Development Agency of Japan | ||||||
出版者 | ||||||
出版者 | 宇宙開発事業団 | |||||
出版者(英) | ||||||
出版者 | National Space Development Agency of Japan (NASDA) | |||||
書誌情報 |
宇宙開発事業団技術報告 en : NASDA Technical Memorandum p. 31-36, 発行日 2001-03-01 |
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抄録 | ||||||
内容記述タイプ | Abstract | |||||
内容記述 | 液体内の物質移動の機構を明らかにするため単純液体金属の分子動力学シミュレーションを行った。分子動力学シミュレーションでは、剛体球流体の自己拡散に対するSpeedyの式の有効性を検討した。剛体球流体の数値模型として無次元形の方程式を記述した。充填率、拡散係数、Enskogの式およびSpeedyの式を定義し、拡散係数とEnskogの式に基づき後方散乱係数を計算した。剛球体系は充填率に依存して液体または固体としての性質を示す。液体と固体間の遷移状態は充填率だけではなく初期条件にも左右されることが分かった。Boublik-Nozbeda方程式に基づいて遷移状態を論じ、また、本分子動力学シミュレーションの有効性を明らかにした。剛球体系の液体構造を動径分布関数の形で評価した。本剛球体系の構造は液状であるように見られ、液相に特有の振動が存在する。無次元拡散係数と後方散乱係数の充填率への依存度を計算した。拡散係数は充填率が0.05〜0.45の範囲でSpeedyの式と一致した。 | |||||
抄録(英) | ||||||
内容記述タイプ | Other | |||||
内容記述 | The molecular dynamics simulation of simple liquid metals was carried out in order to clarify the mechanism of mass transfer in liquids. In the molecular dynamics simulation, the validity of Speedy et al's formula for self-diffusion of hard sphere fluids was studied. Equations in non-dimensional forms were written for numerical modeling of hard sphere fluid. Packing fraction, diffusion coefficient, Enskog's formula and Speedy's formula were defined respectively. The back scattering factor was calculated based on the diffusion coefficient and Enskog's formula. The hard sphere system behaves as a liquid or a solid depending on the packing fraction. Transition state between liquid and solid is found not to depend on only the packing fraction but also on the initial conditions. The transition state was discussed based on Boublik-Nozbeda equation, and the validity of the present molecular dynamic simulation was shown. The liquid structure of the hard sphere system was evaluated in the form of radial distribution function. The structure of present hard sphere system seems to be liquid like and there exists a specific oscillation in liquid phase. The dependence of the non-dimensional diffusion coefficient and the back scattering factor on packing fraction was calculated. The diffusion coefficient agreed with the Speedy's formula over the packing fraction range 0.05 to 0.45. | |||||
ISSN | ||||||
収録物識別子タイプ | ISSN | |||||
収録物識別子 | 1345-7888 | |||||
書誌レコードID | ||||||
収録物識別子タイプ | NCID | |||||
収録物識別子 | AN00364784 | |||||
資料番号 | ||||||
内容記述タイプ | Other | |||||
内容記述 | 資料番号: AA0029039004 | |||||
レポート番号 | ||||||
内容記述タイプ | Other | |||||
内容記述 | レポート番号: NASDA-TMR-000013E |