传热过程的效率

在许多物质或能量传递交换的过程中都有效率的概念,如热功转换过程、流动过程、输电过程等,但是在传热过程中却没有.基于效率可以讨论传热过程的性能,并可作为传热过程优化的目标.本文基于新的物理量=定义传热过程的效率,讨论影响传热过程效率的各种因素,特别是把"不可逆"因素与"不可用"因素分开.不可逆因素来自于某种能量形式的耗散...     

Thermal Conduction in a Single Polyethylene Chain Using Molecular Dynamics Simulations

Research on the thermal conduction in a single polymer chain is significant for the improvement of the thermal property of bulk polymer materials. We calculate the thermal conductivity of a single polyethylene （PE） chain by using both the Green-Kubo approach and a nonequilibrium molecular dynamics simulation method. The results suggest that the thermal conductivity of an individual polymer chain is very high although bulk PE is a thermal insulator, even divergent in our case. Moreover, the thermal conductivity of PE chains is observed to increase with the chain length.     

Thermal conductivity of multi-walled carbon nanotubes:Molecular dynamics simulations

Heat conduction in single-walled carbon nanotubes(SWCNTs) has been investigated by using various methods, while less work has been focused on multi-walled carbon nanotubes(MWCNTs). The thermal conductivities of the double-walled carbon nanotubes(DWCNTs) with two different temperature control methods are studied by using molecular dynamics(MD) simulations. One case is that the heat baths(HBs) are imposed only on the outer wall, while the other is that the HBs are imposed on both the two walls. The results show that the ratio of the thermal conductivity of DWCNTs in the first case to that in the second case is inversely proportional to the ratio of the cross-sectional area of the DWCNT to that of its outer wall. In order to interpret the results and explore the heat conduction mechanisms, the inter-wall thermal transport of DWCNTs is simulated. Analyses of the temperature profiles of a DWCNT and its two walls in the two cases and the interwall thermal resistance show that in the first case heat is almost transported only along the outer wall, while in the second case a DWCNT behaves like parallel heat transport channels in which heat is transported along each wall independently.This gives a good explanation of our results and presents the heat conduction mechanisms of MWCNTs.     

热子动力学模拟方法

提出热子动力学模拟方法,以理想气体中的热质粒子即热子为模拟对象,建立热子间的碰撞模型,统计可获得热子气系统的热力学性质,实现对热质的直接模拟.基于该方法,对氩热子气的平衡态系统和非平衡态系统进行模拟计算,模拟计算的热子气的状态方程同理论表达式一致,准确得到了氩气热导率在微纳尺度下的变化规律,验证了热子动力学模拟方法的可行性.     

直流电场下水中石墨烯定向行为研究

纳米颗粒在液体环境中的定向控制与系统物理性能的调控及新型纳米器件的制备等应用领域密切相关.本文使用分子动力学模拟方法,研究了水中单片不带电矩形石墨烯在直流电场下的定向行为.结果发现石墨烯平面趋向平行于电场方向且随着电场强度增大定向性增强,其主要原因在于极性水分子在电场下的响应以及水合作用;减小石墨烯长宽比,石墨烯法向矢量和长边矢量的定向性减弱,定量结果表明法向和长边定向度分别与绕长边和法向的转动扩散系数存在负相关关系.