Item Type |
Article |
ID |
|
Preview |
Image |
|
Caption |
|
|
Full text |
KAKEN_15H02222seika.pdf
Type |
:application/pdf |
Download
|
Size |
:333.6 KB
|
Last updated |
:Mar 5, 2021 |
Downloads |
: 147 |
Total downloads since Mar 5, 2021 : 147
|
|
Release Date |
|
Title |
Title |
クラスレート水和物の相平衡条件の分子論的予測手法の開発
|
Kana |
クラスレート スイワブツ ノ ソウヘイコウ ジョウケン ノ ブンシロンテキ ヨソク シュホウ ノ カイハツ
|
Romanization |
Kurasurēto suiwabutsu no sōheikō jōken no bunshironteki yosoku shuhō no kaihatsu
|
|
Other Title |
Title |
Development of prediction method of equilibrium conditions for clathrate hydrate
|
Kana |
|
Romanization |
|
|
Creator |
Name |
泰岡, 顕治
|
Kana |
ヤスオカ, ケンジ
|
Romanization |
Yasuoka, Kenji
|
Affiliation |
慶應義塾大学・理工学部 (矢上) ・教授
|
Affiliation (Translated) |
|
Role |
Research team head
|
Link |
科研費研究者番号 : 40306874
|
|
Edition |
|
Place |
|
Publisher |
|
Date |
Issued (from:yyyy) |
2020
|
Issued (to:yyyy) |
|
Created (yyyy-mm-dd) |
|
Updated (yyyy-mm-dd) |
|
Captured (yyyy-mm-dd) |
|
|
Physical description |
|
Source Title |
Name |
科学研究費補助金研究成果報告書
|
Name (Translated) |
|
Volume |
|
Issue |
|
Year |
2019
|
Month |
|
Start page |
|
End page |
|
|
ISSN |
|
ISBN |
|
DOI |
|
URI |
|
JaLCDOI |
|
NII Article ID |
|
Ichushi ID |
|
Other ID |
|
Doctoral dissertation |
Dissertation Number |
|
Date of granted |
|
Degree name |
|
Degree grantor |
|
|
Abstract |
分子シミュレーションを用いて, メタンをはじめとした様々なゲスト分子に対応した相平衡条件の予測が可能となる計算方法を確立した.クラスレート水和物/水/ゲストの系において, 温度・体積一定の分子動力学シミュレーションを用いて相平衡条件を求める直接的な方法を提案し, 実験結果および先行研究と比較し, 本研究の妥当性を示した.また, クラスレート水和物・ゲストの系から充填率を自動的に再現するギブスアンサンブル・モンテカルロシミュレーションの計算方法を提案した.これらの計算とメタンや水素等の実験の相平衡データと比較し, 本方法の検証を行い妥当な結果を得た.
To develop prediction methods of three-phase equilibrium conditions of methane hydrate by molecular simulations, we examined the use of NVT (isometric-isothermal) molecular dynamics (MD) simulations. NVT MD simulations of coexisting solid hydrate, liquid water, and vapor methane phases were performed at four different temperatures. We found that the calculated equilibrium pressures tended to be higher than those reported by previous simulation studies using the same water model. The deviations of equilibrium conditions from previous simulation studies are mainly attributable to the employed calculation methods of pressure and Lennard-Jones interactions. Isobaric-isothermal Gibbs ensemble Monte Carlo simulations of methane hydrates in equilibrium with bulk methane are performed to calculate large and small cage occupancies. The simulations provide comprehensive predictions of large and small cage occupancies for temperatures and pressures. We also performed hydrogen hydrate system.
|
|
Table of contents |
|
Keyword |
|
NDC |
|
Note |
研究種目 : 基盤研究 (A) (一般)
研究期間 : 2015~2019
課題番号 : 15H02222
研究分野 : 熱工学
|
|
Language |
|
Type of resource |
|
Genre |
|
Text version |
|
Related DOI |
|
Access conditions |
|
Last modified date |
|
Creation date |
|
Registerd by |
|
History |
|
Index |
|
Related to |
|