Multiscale modeling of synthesis of thin film of diameter- and chirality-controlled carbon nanotubes
| Project/Area Number |
24686026
|
|---|
| Research Category |
Grant-in-Aid for Young Scientists (A)
|
| Allocation Type | Partial Multi-year Fund |
|---|
| Research Field |
Thermal engineering
|
|---|
| Research Institution | The University of Tokyo |
|---|
Principal Investigator |
SHIBUTA YASUSHI 東京大学, 工学(系)研究科(研究院), 准教授 (90401124)
|
|---|
| Research Collaborator |
ELLIOTT James 英国ケンブリッジ大学, 材料科学科, 講師
NEYTS Erik ベルギーアントワープ大学, 化学科, 助教
AMARA Hakim フランスONERA(航空研究所), 研究員
|
|---|
| Project Period (FY) |
2012-04-01 – 2015-03-31
|
| Project Status |
Completed (Fiscal Year 2014)
|
| Budget Amount *help |
¥24,310,000 (Direct Cost: ¥18,700,000、Indirect Cost: ¥5,610,000)
Fiscal Year 2014: ¥3,770,000 (Direct Cost: ¥2,900,000、Indirect Cost: ¥870,000)
Fiscal Year 2013: ¥12,350,000 (Direct Cost: ¥9,500,000、Indirect Cost: ¥2,850,000)
Fiscal Year 2012: ¥8,190,000 (Direct Cost: ¥6,300,000、Indirect Cost: ¥1,890,000)
|
|---|
| Keywords | ナノチューブ・フラーレン / マルチスケール解析 / 分子動力学法 / 第一原理分子動力学 / 国際研究者交流：イギリス / 国際研究者交流：ベルギー / 国際研究者交流：フランス / 国際研究者交流:イギリス / 国際研究者交流:フランス / 国際研究者交流:ベルギー |
|---|
| Outline of Final Research Achievements |
The crucial factor determining diameter and chirality of carbon nanotubes in the thin film is studied in this study. Firstly, energy of nickel/graphite interface with matched orientation relationships is systematically examined using various calculation techniques and it is revealed that most stable structure depends on the simulation methodology. Moreover, the dissociation process of carbon source molecules is investigated using ab initio molecular dynamics simulation. It is revealed that the C-C bonds in the CHxCO fragment molecules is preferentially dissociated.
|
Report
(4 results)
Research Products
(20 results)
