A Molecular Dynamics Study on Heat and Mass Transfer over the HighlyFunctionalized SAM Interface

高功能化 SAM 界面传热传质的分子动力学研究

• 批准号: 20760126
• 负责人: KIKUGAWA Gota
• 金额: $ 2.25万
• 依托单位: Tohoku University
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Young Scientists (B)
• 财政年份: 2008
• 资助国家: 日本
• 起止时间: 2008 至 2009
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-20760126/
• 关键词: 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; 熱輸送特性; 界面輸送現象

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.

在这项研究中，分子动力学（MD）模拟的自组装单分子膜（SAMs）和溶剂之间的界面进行，以调查在界面处的热量和质量传输特性。通过使用非平衡MD（NEMD）技术，其中在整个界面上施加温度梯度，在SAM-溶剂界面的热边界电阻（TBR）进行了评价。结果发现，SAM-甲苯界面处的TBR远小于裸金-甲苯界面处的TBR。我们还分析了这种减少TBR的SAM改性的微观机制更详细。

项目成果

Heat Transfer Characteristics inside the SAM layer and at the SAM interface

SAM 层内和 SAM 界面处的传热特性

• 发表时间: 2009
• 作者: G. Kikugawa;T. Ohara;T. Kawaguchi;I. Kinefuchi;Y. Matsumoto
• 通讯作者: Y. Matsumoto

A Molecular Dynamics Study on the Heat Transfer Characteristics at a SAM-solvent Interface

SAM-溶剂界面传热特性的分子动力学研究

• 发表时间: 2008
• 作者: G. Kikugawa;T. Ohara;T. Kawaguchi;E. Torigoe;Y. Hagiwara;Y. Matsumoto
• 通讯作者: Y. Matsumoto

A molecular dynamics study on heat transfer characteristics at the interfaces of alkanethiolate self-assembled monolayer and organic solvent.

• DOI: 10.1063/1.3077315
• 发表时间: 2009-02
• 期刊: The Journal of chemical physics
• 作者: G. Kikugawa;T. Ohara;T. Kawaguchi;E. Torigoe;Y. Hagiwara;Y. Matsumoto

SAM修飾による固液界面の界面熱抵抗低減特性

SAM改性固液界面的界面热阻降低特性

• 发表时间: 2009
• 作者: 菊川豪太;持丸孝人;小原拓;川口暢;松本洋一郎
• 通讯作者: 松本洋一郎

Thermal Boundary Resistance at the Interface of Self-Assembled Monolayers

自组装单分子层界面的热边界阻力

• 发表时间: 2008
• 作者: G. Kikugawa;T. Ohara;T. Kawaguchi;E. Torigoe;Y. Hagiwara;Y. Matsumoto
• 通讯作者: Y. Matsumoto