How Chemistry, Nanoscale Roughness, and the Direction of Heat Flow Affect Thermal Conductance of Solid–Water Interfaces
How Chemistry, Nanoscale Roughness, and the Direction of Heat Flow Affect Thermal Conductance of Solid–Water Interfaces
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DOI：
10.1021/ie2010274
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发表时间：
2012-02
影响因子：
4.2
通讯作者：
H. Acharya;Nicholas J. Mozdzierz;P. Keblinski;S. Garde
中科院分区：
文献类型：
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作者：
H. Acharya;Nicholas J. Mozdzierz;P. Keblinski;S. Garde
我们用非平衡态分子动力学模拟来量化自组装单分子膜（SAMs）和液态水之间固液界面的Kapitza热导。我们专注于了解如何表面化学，纳米粗糙度，和热流的方向影响界面热导。与Shenogina等人的计算（Phys. Rev. Lett.，2009，102，156101）对于具有均匀头基化学的自组装膜，我们发现对于混合的− CF 3/-OH自组装膜，热导率随着表面上−OH基团的分数大致线性地增加。增加纳米级粗糙度增加固体-水接触面积，并因此增加表观热导率。然而，导致接触面积增加的固有热导率仅显示出微小而微妙的变化。这些变化与基于最近关于纳米级粗糙度对界面张力的影响的研究的预期一致（Mittal和Hummer，法拉第盘，2010，146，341...
We quantify the Kapitza thermal conductance of solid–liquid interfaces between self-assembled monolayers (SAMs) and liquid water using nonequilibrium molecular dynamics simulations. We focus on understanding how surface chemistry, nanoscale roughness, and the direction of heat flow affect interfacial thermal conductance. In agreement with calculations by Shenogina et al. (Phys. Rev. Lett., 2009, 102, 156101) for SAMs with homogeneous headgroup chemistries, we find that for mixed −CF3/–OH SAMs, thermal conductance increases roughly linearly with the fraction of −OH groups on the surface. Increasing nanoscale roughness increases solid–water contact area, and therefore the apparent thermal conductance. However, the inherent thermal conductance, which accounts for the increased contact area, shows only small and subtle variations. These variations are consistent with expectations based on recent work on the effects of nanoscale roughness on interfacial tension (Mittal and Hummer, Faraday Disc., 2010, 146, 341...