CAJ | 학술논문

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.
기우탄납미관Y형분자결적결구중구,통과비평형분자동역학방법화양자수정,모의분석료Y형분자결적열도솔화열정류현상.연구표명:상대단근완정탄관, Y형분자결재불동온도하도치열도솔대약12%—85%적하강;Y결주간향분지방향적도열능력강우분지향주간방향적도열능력;Y결강저열도솔적작용수착온도적승고축점감소;Y결적열정류효과수착온도적상승선감약후증강.
The thermal conductivity of carbon nanotube (CNT) Y junctions and the thermal rectification behavior in the Y junctions have been investigated by means of classical non-equilibrium molecular dynamics simulation with quantum effects considered. The results indicate that the thermal conductivity of a CNT Y junction is about 12%—85% lower than a (10,10) pristine CNT. The thermal conductivity of the Y junction in the positive direction, when the heat flux is directed from the stem to branches, is always higher than that of the reverse direction, i.e. from branches to the stem. The decline of the thermal conductivity due to the existence of Y junctions decreases with increasing temperature. The thermal rectification coefficient of the Y junction first decreases and then increases with the increase of temperature.