Characterizing on the interfacial thermal transport through adsorption clusters and vibrational behaviors
Characterizing on the interfacial thermal transport through adsorption clusters and vibrational behaviors
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通过吸附团簇和振动行为表征界面热传输
DOI：
10.1016/j.ijheatmasstransfer.2021.122086
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发表时间：
2022
影响因子：
5.2
通讯作者：
You-Rong Li
中科院分区：
文献类型：
--
作者：
Xiang Wei;Chun-Mei Wu;You-Rong Li
通过分子动力学模拟，结合非平衡态和统计热力学分析，深入研究了吸附和团簇转变对固-气界面传热的影响机理。结果表明，吸附团簇的演化和振动行为对界面热导的变化有显著的影响。在吸附过程中，两个显着不同的区域区分。在区域I，热导率随吸附量的增加而迅速增加。在吸附层结构上，空吸附位被占据，小团簇的比例急剧增加。径向分布函数计算的平均原子间距减小，零频振动态密度反映的氩原子迁移率减弱。界面附近密度的迅速增加和声子谱重叠区域的扩大都导致界面热导的增加。然后，热导率的变化率在区域II减慢，同时小尺寸的集群被转移到更大的集群进一步。吸附质的主频率从0移到0.7THz，这增强了界面处振动态密度的重叠。在这个区域，吸附团簇和固体表面之间的声子频率的匹配成为主导。因此，热传导进一步增强，因为空的吸附位点几乎消失。
The influencing mechanisms of adsorption and cluster transition on the interfacial heat transfer across the solid-vapor interface are thoroughly examined through molecular dynamics simulations combined with non-equilibrium and statistical thermodynamics analysis. It is found that the adsorption cluster evolutions and vibrational behaviors have notable roles in the variation of interfacial thermal conductance. During the adsorption process, two remarkable different regions are distinguished. In region I, the thermal conductance increases rapidly with the increases of adsorption amount. For the structure of adsorption layer, the empty adsorption sites are occupied and the fractions of small clusters increase sharply. The average atom distance calculated by radial distribution function decreases and the mobility of argon atoms reflected through vibrational density of state at zero frequency is weakened. Both the rapid increase of density near the interface and the enlarged overlap area in phonon spectrum leads to the increase of interfacial thermal conductance. Then, the changing rate of thermal conductance slows down in region II, meanwhile the small-sized clusters are transferred to larger clusters further. The main frequency of adsorbate shifts from 0 to 0.7 THz, which enhances the overlapping of vibrational density of states at the interface. In this region, the matching of the phonon frequencies between the adsorbed cluster and solid surface becomes dominant. Consequently, the thermal conductance enhances further since the empty adsorption sites almost disappear.
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DOI：
10.1016/j.ijheatmasstransfer.2020.119502
发表时间：
2020-05
影响因子：
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