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基于碳纳米管Y形分子结的结构重构,通过非平衡分子动力学方法和量子修正,模拟分析了Y形分子结的热导率和热整流现象.研究表明:相对单根完整碳管,Y形分子结在不同温度下导致热导率大约12%—85%的下降;Y结主干向分支方向的导热能力强于分支向主干方向的导热能力;Y结降低热导率的作用随着温度的升高逐渐减小;Y结的热整流效果随着温度的上升先减弱后增强.
Based on the structural reconstruction of Y-shaped molecular carbon nanotubes (CNTs), the thermal conductivity and thermal rectification of Y-shaped molecular junctions were simulated and analyzed by means of unbalanced molecular dynamics and quantum correction. Y-shaped molecular junction leads to a decrease of thermal conductivity about 12% -85% at different temperatures; the thermal conductivity of the Y-junction main branch to the branch is stronger than that of the branch to the main branch; The temperature increase gradually decreases; Y junction thermal rectification effect increases as the temperature decreases first and then increases.