Mechanism of Temperature Dependent Thermal Transport across the Interface between Self-Assembled Monolayer and Water
Mechanism of Temperature Dependent Thermal Transport across the Interface between Self-Assembled Monolayer and Water
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DOI：
10.1021/acs.jpcc.6b09516
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发表时间：
2016-11
影响因子：
3.7
通讯作者：
S. Hung;G. Kikugawa;J. Shiomi
中科院分区：
文献类型：
--
作者：
S. Hung;G. Kikugawa;J. Shiomi
用非平衡分子动力学模拟方法研究了水与自组装单分子膜之间的界面热导。疏水性和亲水性自组装单分子膜具有不同的热传输行为。在280~340K温度范围内，疏水自组装单分子膜的热界电导依赖于温度。相反，亲水性自组装单分子膜在不同温度下的热界电导差异不大。分析了自组装单分子膜末端原子与界面内水分子之间的速度和密度的相关性，以了解界面上的热传输机制。振动态密度计算表明，温度依赖性不是声子谱重叠引起的。对径向密度分布的分析表明，温度是主要的影响因素。
The thermal boundary conductance between water and self-assembled monolayer was studied using nonequilibrium molecular dynamics simulations. Different thermal transport behaviors were observed for hydrophobic and hydrophilic self-assembled monolayers. In the temperature range between 280 and 340 K, the thermal boundary conductance was found to depend on the temperature for hydrophobic self-assembled monolayers. On the contrary, the difference in thermal boundary conductance at different temperatures was slight for hydrophilic self-assembled monolayers. The correlations in velocity and density between terminal atoms of self-assembled monolayer and water molecules within the interface region were analyzed to understand the mechanism of thermal transport across the interface. The vibrational density of states calculation indicated that the temperature dependence does not originate from the overlap of phonon spectrum. The analysis of radial density distribution revealed that the temperature dependence is main...