Anomalous heat conduction and anomalous diffusion in low dimensional nanoscale systems

Heat conduction is an important energy transport process in nature. Phonon is the major energy carrier for heat in semiconductors and dielectric materials. In analogy to Ohm’s law of electrical conduction, Fourier’s law is the fundamental law of heat conduction in solids. Although Fourier’s law has received great success in describing macroscopic heat conduction in the past two hundred years, its validity in low dimensional systems is still an open question. Here we give a brief review of the recent developments in experimental, theoretical and numerical studies of heat conduction in low dimensional systems, including lattice models and low dimensional nanostructures such as nanowires, nanotubes and graphene. We will demonstrate that phonons transport in low dimensional systems superdiffusively, which leads to a size dependent thermal conductivity. In other words, Fourier’s law is not applicable in low dimensional structures.     

Thermal conductivity of micro/nano-porous polymers: Prediction models and applications

Micro/nano-porous polymeric material is considered a unique industrial material due to its extremely low thermal conductivity, low density, and high surface area. Therefore, it is necessary to establish an accurate thermal conductivity prediction model suiting their applicable conditions and provide a theoretical basis for expanding their applications. In this work, the development of the calculation model of equivalent thermal conductivity of micro/nano-porous polymeric materials in recent years is summarized. Firstly, it reviews the process of establishing the overall equivalent thermal conductivity calculation model for micro/nanoporous polymers. Then, the predicted calculation models of thermal conductivity are introduced separately according to the conductive and radiative thermal conductivity models. In addition, the thermal conduction part is divided into the gaseous thermal conductivity model, solid thermal conductivity model and gas–solid coupling model. Finally, it is concluded that, compared with other porous materials, there are few studies on heat transfer of micro/ nanoporous polymers, especially on the particular heat transfer mechanisms such as scale effects at the micro/nanoscale. In particular, the following aspects of porous polymers still need to be further studied: micro scaled thermal radiation, heat transfer characteristics of particular morphologies at the nanoscales, heat transfer mechanism and impact factors of micro/nanoporous polymers. Such studies would provide a more accurate prediction of thermal conductivity and a broader application in energy conversion and storage systems.     

应力对石墨烯热输运性质影响的分子动力学模拟

本文建立了低维薄膜材料导热模型,运用非平衡分子动力学模拟的方法,利用lanmmps软件对单层石墨烯纳米带的导热特性进行仿真分析,根据Fourier定律计算热导率,再对石墨烯纳米带的原子施加一定耦合应力场,把应力耦合作用下的石墨烯热导率与正常的石墨烯纳米带进行了对比研究,模拟数据结果表明:在石墨烯纳米带上施加耦合应力时,会导致石墨烯纳米带热导率升高,且随应力增加而增大,模拟范围内热导率升高2.61倍,并且应力方向会对热导率变化产生一定影响,这个研究为纳米尺度上石墨烯相关研究和进一步提升热导率提供了新思路.     

From compact point defects to extended structures in silicon

We show that in contrast to the 1d Frenkel-Kontorova (FK) chain known to obey the Fourier law of heat conduction and several 2d models which show logarithmic dependence of conductivity on system size, a scalar 2d FK lattice with commensurate structure exhibits anomalous heat conduction, whose thermal conductivity displays a power law behavior. The dependence of thermal gradient on bulk temperature and noise correlation is critically analyzed. A dynamical contribution to conductivity when the system attains a nonequilibrium steady state of thermal conduction has been identified.     

基于热质运动概念的普适导热定律

根据爱因斯坦的质能等效关系式,热能具有的等效质量称为热质,从而在固态和气态介质中分别建立了声子气质量和热子气质量的概念.应用牛顿定律建立了含有驱动力、阻力和惯性力的热质(声子气或热子气)运动的动量守恒方程.由于热量在介质中的传递本质上就是热质(声子气和热子气)在介质中的运动,所以热质动量守恒方程就是普适的导热定律,能够统一描述各种条件下的导热规律.当热流密度不是很大从而热质惯性力可以忽略时,热质动量守恒方程就退化为傅里叶导热定律,这表明傅里叶导热定律是特殊条件下的导热定律,对于微纳尺度条件下的导热,热流密度可以极高,由速度空间变化引起的惯性力不能忽略,在稳态导热情况下也将出现非傅里叶导热,此时在计算或者实验中不能用热流密度除温度梯度求导热系数.在超快速加热条件下,必需考虑惯性力,与基于CV导热模型的波动方程相比,普适的导热定律增加了因速度空间变化引起的惯性力项,所以在介质中热波叠加时不会出现产生负温度的非物理现象,表明基于热质运动概念的普适导热定律更为合理. 关键词： 傅里叶导热定律 普适导热定律 热质运动 非傅里叶导热     

热质的运动与传递-微尺度导热中的热质动能效应

基于热质(热量的当量动质量)的概念,通过建立和分析热质的运动方程得到了反映热质动能变化的稳态导热微分方程,表明Fourier导热定律只有在热质的动能变化相对热质势能变化很小而可以忽略时才成立;在高热流密度和低温的情况下热质的动能变化不可忽略,这种动能效应表现为热流密度和温度梯度不再成线性关系.动能效应也导致Fourier导热定律不能通过热流和温度梯度准确地获得物体的导热系数,本文基于热质运动方程给出了导热系数动能效应的修正式.最后针对高热流密度和低温一维稳态导热进行了分子动力学模拟验证.     

Conservation laws and associated Lie point symmetries admitted by the transient heat conduction problem for heat transfer in straight fins

Some new conservation laws for the transient heat conduction problem for heat transfer in a straight fin are constructed. The thermal conductivity is given by a power law in one case and by a linear function of temperature in the other. Conservation laws are derived using the direct method when thermal conductivity is given by the power law and the multiplier method when thermal conductivity is given as a linear function of temperature. The heat transfer coefficient is assumed to be given by the power law function of temperature. Furthermore, we determine the Lie point symmetries associated with the conserved vectors for the model with power law thermal conductivity.     

Current progress on heat conduction in one-dimensional gas channels

We give a brief review of the past development of model studies on one-dimensional heat conduction. Particularly, we describe recent achievements on the study of heat conduction in one-dimensional gas models including the hard-point gas model and billiard gas channel. For a one-dimensional gas of elastically colliding particles of unequal masses, heat conduction is anomalous due to momentum conservation, and the divergence exponent of heat conductivity is estimated as α≈0.33 in k ∼ L ^α . Moreover, in billiard gas models, it is found that exponent instability is not necessary for normal heat conduction. The connection between heat conductivity and diffusion is investigated. Some new progress is reported. A recently proposed model with a quantized degree of freedom to study the heat transport in quasi-one dimensional systems is illustrated in which three distinct temperature regimes of heat conductivity are manifested. The establishment of local thermal equilibrium (LTE) in homogeneous and heterogeneous systems is also discussed. Finally, we give a summary with an outlook for further study about the problem of heat conduction.     

Anomalous heat conduction and anomalous diffusion in nonlinear lattices, single walled nanotubes, and billiard gas channels

We study anomalous heat conduction and anomalous diffusion in low-dimensional systems ranging from nonlinear lattices, single walled carbon nanotubes, to billiard gas channels. We find that in all discussed systems, the anomalous heat conductivity can be connected with the anomalous diffusion, namely, if energy diffusion is sigma(2)(t)=2Dt(alpha) (01) implies an anomalous heat conduction with a divergent thermal conductivity (beta>0), and more interestingly, a subdiffusion (alpha<1) implies an anomalous heat conduction with a convergent thermal conductivity (beta<0), consequently, the system is a thermal insulator in the thermodynamic limit. Existing numerical data support our theoretical prediction.     

Anomalous heat conduction and anomalous diffusion in one-dimensional systems

We establish a connection between anomalous heat conduction and anomalous diffusion in one-dimensional systems. It is shown that if the mean square of the displacement of the particle is =2Dt(alpha)(01) implies anomalous heat conduction with a divergent thermal conductivity (beta>0). More interestingly, subdiffusion (alpha<1) implies anomalous heat conduction with a convergent thermal conductivity (beta<0), and, consequently, the system is a thermal insulator in the thermodynamic limit. Existing numerical data support our results.     

Normal heat conduction in a chain with a weak interparticle anharmonic potential

We analytically study heat conduction in a chain with an interparticle interaction V(x)= lambda[1-cos(x)] and harmonic on-site potential. We start with each site of the system connected to a Langevin heat bath, and investigate the case of small coupling for the interior sites in order to understand the behavior of the system with thermal reservoirs at the boundaries only. We study, in a perturbative analysis, the heat current in the steady state of the one-dimensional system with a weak interparticle potential. We obtain an expression for the thermal conductivity, compare the low and high temperature regimes, and show that, as we turn off the couplings with the interior heat baths, there is a "phase transition": Fourier's law holds only at high temperatures.     

导热优化:热耗散与最优导热系数场

本文讨论了通过重新布置场内的导热系数分布来强化热传导的导热优化问题。针对边界上传热量一定的任意几何区域的稳态导热,在全场的导热系数积分为定值的条件下,以最小热耗散作为目标,利用变分方法导出了导热优化的基本准则;导热系数与局部热流密度成正比。该准则指导下的导热优化过程可获得热耗散最小的导热系数分布。实例证明了该方法是有效且合理的。     

Controlling the heat flow: now it is possible

We discuss the problem of heat conduction in 1D nonlinear chains in relation to the dynamical properties of the system. We provide convincing numerical evidence for the validity of Fourier law of heat conduction in linear mixing systems. Therefore, deterministic diffusion and normal heat transport which are usually associated with full hyperbolicity, actually take place in systems without exponential instability. We then show that, acting on the parameter which controls the strength of the on site potential inside a segment of the chain, we induce a transition from conducting to insulating behavior in the whole system. The control of heat conduction by nonlinearity opens the possibility to propose new devices such as a thermal rectifier.     

三氨基三硝基苯基高聚物粘结炸药热力学性质的理论计算研究

高聚物粘结炸药(PBX)的热力学性质是用于炸药结构响应、安全性评估、数值模拟分析等的重要参数.由于PBX结构的多尺度特性,完全采取实验方法精细表征这些参数存在巨大的挑战.本文运用第一性原理和分子动力学计算的方法,系统研究了三氨基三硝基苯(TATB)基高聚物粘结炸药的热力学参数和界面热传导性质.利用散射失配模型研究了TATB与聚偏二氟乙烯(PVDF)界面的热传导过程,发现热导率随温度升高而上升,并且在高温情况下接近于定值.基于分子动力学获得的TATB热导率并结合界面热导率,分析了PBX炸药的热导与颗粒尺寸的关系,当颗粒尺寸大于100 nm时,界面热阻对于PBX热导率的影响有限.     

非简谐振动对SiC类石墨烯热输运性质的影响

考虑到原子的非简谐振动,应用固体物理理论和方法,计算了SiC类石墨烯的简谐系数和非简谐系数,得到它的德拜温度、热容量和热导率等随温度的变化规律,探讨了原子非简谐振动对它的热输运性质的影响.结果表明:SiC类石墨烯的德拜温度随温度的升高而在117-126 K之间线性增大,定容比热随温度升高而非线性增大,热导率随温度升高而非线性减小,温度较低时变化较快,而温度较高时变化较慢,并随着温度升高而趋于常量;考虑到非简谐振动后,SiC类石墨烯的德拜温度、定容比热和热导率的值分别大于、小于和大于简谐近似的相应值,温度愈高,其差值愈大,即温度愈高,非简谐效应的影响愈显著;二维平面状的SiC类石墨烯的定容比热和热导率随温度的变化规律,与三维块状SiC晶体总体趋势相同,只是具体数值不同.     

Asymmetric heat conduction in nonlinear lattices

In this Letter, we conduct an extensive study of the two-segment Frenkel-Kontorova model. We show that the rectification effect of the heat flux reported in recent literature is possible only in the weak interfacial coupling limit. The rectification effect will be reversed when the properties of the interface and the system size change. These two types of asymmetric heat conduction are governed by different mechanisms though both are induced by nonlinearity. An intuitive physical picture is proposed to interpret the reversal of the rectification effect. Since asymmetric heat conduction depends critically on the properties of the interface and the system size, it is probably not an easy task to fabricate a thermal rectifier or thermal diode in practice.     

Intriguing heat conduction of a chain with transverse motions

We study heat conduction in a one-dimensional chain of particles with longitudinal as well as transverse motions. The particles are connected by two-dimensional harmonic springs together with bending angle interactions. Using equilibrium and nonequilibrium molecular dynamics, three types of thermal conducting behaviors are found: a logarithmic divergence with system sizes for large transverse coupling, 1/3 power law at intermediate coupling, and 2/5 power law at low temperatures and weak coupling. The results are consistent with a simple mode-coupling analysis of the same model. We suggest that the 1/3 power-law divergence should be a generic feature for models with transverse motions.     

铝纳米颗粒的热物性及相变行为的分子动力学模拟

采用分子动力学方法模拟了纳米金属铝在粒径为0.8-3.2 nm 时的熔点、密度和声子热导率的变化, 研究了粒径为1.6 nm的铝纳米颗粒的密度、比热和声子热导率随温度的变化. 采用原子嵌入势较好地模拟了纳米金属铝的热物性及相变行为, 根据能量-温度曲线和比热容-温度曲线对铝纳米颗粒的相变温度进行了研究, 并利用表面能理论、尺寸效应理论对铝纳米颗粒熔点的变化进行了分析. 随着纳米粒径的不断增大, 铝纳米颗粒的熔点呈递增状态, 当粒径在2.2-3.2 nm时, 熔点的增幅减缓, 但仍处于递增趋势. 随着纳米粒径的增大, 铝纳米颗粒的密度呈单调递减, 热导率则呈线性单调递增, 且热导率的变化情况符合声子理论. 随着温度的升高, 粒径为1.6 nm的铝纳米颗粒的密度、热导率均减小. 该模拟从微观原子角度对纳米材料的热物性进行了研究, 对设计基于铝纳米颗粒的相变材料具有指导意义.     

Temperature dependence in sputtering

We have obtained the result on the temperature dependence in sputtering of silver which is contrary to the current believes by taking steps to eliminate spurious effects due to changes of residual gas pressure and target temperature, and by determining the relevant energy range for thermal sputtering. The result i3 thought to be due basically to the thermal spike effect, and agreement is shown with a postulated thermal spike model, in which the instantaneous variation of spike temperature against thermal diffusivity is treated on the basis of Carslaw's solution of the normal heat conduction equation. The thermal diffusivity is shown to be proportionate to the thermal conductivity subject to a constant metal density in the temperature range 300–500K and a heat capacity that obeys the Dulong-Petit law which holds good for most metals at high temperatures (> θ_D). The thermal conductivity versus preheat target temperature curve matches the Makinson electronic thermal conductivity curve for metals.     

Experimental and numerical study of the effect of conjugate heat transfer on film cooling

Combined convection heat transfer and thermal conduction for film cooling of a flat plate with 45° ribs on one wall was investigated experimentally and numerically. The flat plate surface temperature was measured using thermochromic liquid crystals. The results show that the film cooling is the main mechanism for the local cooling with a very low thermal conductivity while the convection heat transfer of the coolant in the coolant channel is the dominant heat transfer mechanism for the high thermal conductivity plate, with both film cooling and convection heat transfer by the coolant being important with medium thermal conductivity walls.