Department of Chemistry and Chemical Physics Program, University of Nevada , Reno, Nevada 89557, United States.
J Phys Chem B. 2013 Oct 24;117(42):12820-8. doi: 10.1021/jp402012z. Epub 2013 May 23.
An approach is presented to calculate thermal boundary resistance in molecules, which occurs, for example, at the interfaces between moieties held at fixed temperatures and a molecular bridge that connects them. If the vibrational frequencies of each moiety lie outside of the band of heat-carrying modes of the bridge, anharmonic interactions mediate thermal conduction at the boundaries. We have expressed thermal boundary conductance in terms of the low-order anharmonic interactions between a moiety and a molecular bridge. Differences in the temperature-dependent boundary conductance at each end of the bridge can be exploited in the design of a molecular thermal diode. The approach is illustrated with the calculation of thermal boundary conductance and thermal rectification in azulene-(CH2)N-anthracene.
提出了一种计算分子热边界电阻的方法，这种电阻例如出现在固定温度的分子部分与连接它们的分子桥之间的界面处。如果每个部分的振动频率都在桥的热载模式带之外，则非谐相互作用将在边界处介导热传导。我们已经用部分与分子桥之间的低阶非谐相互作用来表示热边界电导。可以利用桥两端随温度变化的边界电导的差异来设计分子热二极管。该方法通过计算蓝烯-(CH2)N-蒽的热边界电导和热整流来进行说明。
