A molecular dynamics study on heat transfer characteristics at the interfaces of alkanethiolate self-assembled monolayer and organic solvent.
A molecular dynamics study on heat transfer characteristics at the interfaces of alkanethiolate self-assembled monolayer and organic solvent.
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DOI：
10.1063/1.3077315
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发表时间：
2009-02
期刊：
影响因子：
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通讯作者：
G. Kikugawa;T. Ohara;T. Kawaguchi;E. Torigoe;Y. Hagiwara;Y. Matsumoto
中科院分区：
文献类型：
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作者：
G. Kikugawa;T. Ohara;T. Kawaguchi;E. Torigoe;Y. Hagiwara;Y. Matsumoto
在本文中，我们提出了分子动力学（MD）模拟的界面组成的自组装单分子膜（SAMs）和溶剂，以调查在界面处的传热特性。两种典型的具有不同链长的正烷基硫醇盐SAM，即，1-采用化学吸附在Au（111）衬底表面上的丙烷乙基醚（C（3）H（7）SH）和1-十二烷乙基醚（C（12）H（25）SH），并采用甲苯作为有机溶剂。除了SAM系统之外，还分析了由裸固体基底和溶剂（没有SAM）组成的界面以进行比较。非平衡MD模拟，其中施加一个温度梯度垂直于界面，进行了讨论，在界面系统的热边界电阻的差异。我们观察到，SAM界面具有较小的热阻相比，裸露的固体界面。为了理解SAM-溶剂界面小阻力的机理，分析了界面处接触的各相分子的振动特征，提取了界面区域溶剂分子的详细吸附结构。结果表明，SAM界面与裸固界面在这些性质上有明显的区别。
In this paper, we present molecular dynamics (MD) simulations of interfaces composed of self-assembled monolayers (SAMs) and solvents in order to investigate the heat transfer characteristics at the interface. Two typical normal alkylthiolate SAMs with different chain lengths, i.e., 1-propanethiol C(3)H(7)SH and 1-dodecanethiol (C(12)H(25)SH) chemically adsorbed on Au(111) substrate surfaces, were used, and toluene was adopted as the organic solvent. In addition to the SAM systems, an interface composed of the bare solid substrate and solvent (without SAMs) was analyzed for comparison. Nonequilibrium MD simulations, in which a temperature gradient perpendicular to the interface was imposed, were performed and the difference in thermal boundary resistance in the interface systems was discussed. We observed that the SAM interfaces have smaller thermal resistance when compared with that of the bare solid interface. In order to understand the mechanisms of the small resistance at the SAM-solvent interfaces, the vibrational character of molecules in each phase, which contacted each other at the interface was analyzed and a detailed adsorbed structure of solvent molecule in the interface region was extracted. As a result, a clear difference in these characters was found between the SAM interfaces and bare solid interface.