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采用非平衡分子动力学方法,研究由Frenkel-Kontorova模型构建的非对称双链分子结构体系,并考察了温度、链内耦合强度、链间耦合强度以及系统尺寸对体系的热整流效应的影响. 研究表明,低温下非对称双链体系表现出热整流效应;在一定的范围内,链间的耦合和链内的耦合强度越强,体系的热整流效果就越好;随着系统尺寸的增大,热整流效率先减小后增加,最后达到稳定. 非对称双链结构的链接粒子的功率谱行为与单链情形相似,其可以用于对热整流效应的解释.
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关键词:
- 双链分子结构 /
- 热整流 /
- Frenkel-Kontorova模型 /
- 链间相互作用
Using nonequilibrium molecular dynamics simulation, we study the thermal rectification of an asymmetric double-stranded molecular structure system. We investigate the influence of temperature, intra- and inter-chain interaction and the system size on the thermal rectification effect of the asymmetric double- chain system. It is reported that the intra- and the inter-chain interaction have an advantage on the rectification efficiency. The rectification efficiency goes to a stable value at a large system size. This phenomenon is also explained by the power spectra of the inter-particles, which is similar to the situation of the single chain system.-
Keywords:
- double-chains molecular structure /
- thermal rectification /
- Frenkel-Kontorova model /
- inter-chain interaction







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