2009 Fiscal Year Final Research Report
A Molecular Dynamics Study on Heat and Mass Transfer over the HighlyFunctionalized SAM Interface
| Project/Area Number |
20760126
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| Research Category |
Grant-in-Aid for Young Scientists (B)
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| Allocation Type | Single-year Grants |
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| Research Field |
Thermal engineering
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| Research Institution | Tohoku University |
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Principal Investigator |
KIKUGAWA Gota Tohoku University, 流体科学研究所, 助教 (90435644)
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| Project Period (FY) |
2008 – 2009
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| Keywords | マイクロ・ナノスケール伝熱 / 熱工学 / 自己組織化 / 計算物理 / 分子熱流体 / 分子動力学 / SAM / 界面輸送特性 |
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| Research Abstract |
In this study, molecular dynamics (MD) simulations of the interface between self-assembled monolayers (SAMs) and solvents were performed in order to investigate heat and mass transport characteristics at the interface. By using nonequilibrium MD (NEMD) techniques, in which a temperature gradient across the interface was imposed, thermal boundary resistance (TBR) at the SAM-solvent interface was evaluated. As a result, it was found that the TBR at the SAM-toluene interface is much smaller than that at the bare gold-toluene interface. We also analyzed the microscopic mechanisms of this reduction of the TBR by the SAM modification in more detail.
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