热质的运动与传递——热质和热子气

基于爱因斯坦的狭义相对论的质能关系建立了热质的概念。物体的热能所对应的动质量就是热质。提出了热子的概念和热子气模型。采用气体分子动理论导得了热子气的压力(热质压力)和热子气的状态方程。热子气中的热质压力梯度是热量(热子气)运动的推动力。     

热质的运动和传递——热子气的守恒方程和傅立叶定律

本文在热质和热子气概念的基础上建立了热子气的质量、动量、能量守恒方程.基于傅立叶导热定律求得了热子气粘性系数和粘性力的近似表达式.分析了傅立叶定律的物理意义:傅立叶定律是在忽略惯性力的条件下对热子气动量方程的近似.在极低温度或极高热流密度条件下傅立叶定律不再适用.     

热质的运动与传递-热子气状态方程

基于相对论原理,提出能量的运动可以产生压强．在热质概念的基础上,针对理想气体,根据分子动理论建立了热子气状态方程,从而得到理想气体分子的热运动动能压强的表达式．基于硬球势能模型通过分子动力学模拟验证了热子气状态方程的正确性．     

声子气的黏度

声子是介电固体中导热过程的主要载体,研究声子的黏性对正确预测纳米材料中的非傅里叶导热等现象有着重要意义.本文从热质理论出发,基于涨落耗散理论导出了声子气黏度的表达式:ηh=hv/3πλα,其中ηh表示声子气的黏度,v_a为声子平均频率,λ为声子波长,α为材料热扩散系数。预测了单晶硅在300 K时的声子气黏度,其参考值为4.8×10~(-9)Pa·s。并且与基于声子水动力学模型和气体动理论模型的声子气黏度结果进行比较,发现本文模型的结果比声子水动力学模型的结果大2个量级,而比动理论模型小5个量级。     

基于热子气模型分析纳米梯形板的热整流机理

本文基于热质概念和热-流比拟将固体导热问题转化为热子气的流动问题,研究了纳米梯形板导热的热整流现象。采用Monte Carlo数值模拟揭示了梯形微通道内气流的整流比随通道夹角的变化规律,并以此分析了纳米梯形板导热的热整流规律,与文献中的分子动力学模拟结果符合较好,从而验证了热子气模型的有效性。通过分析压差驱动力与壁面摩擦阻力随梯形通道夹角的变化关系初步揭示了纳米梯形板热整流效应的机制。     

热声发动机的格子气模拟

在传统的9-bit格子气模型中引入了温度区的概念,并应用于热声发动机的模拟研究.利用改进后的格子气模型,模拟了热声谐振管中的自激振荡和二维温度场的分布及温度随时间的演化过程,同时,对热声板叠的长度和在声场中的位置对声幅的影响也进行了数值研究,所得结果对板叠的优化设计是有价值的.通过对模拟和实验结果的比较,验证了热声机格子气模型的有效性,表明格子气方法适用于热声模拟.     

带孔硅纳米薄膜热整流及声子散射特性研究

本文基于非平衡的分子动力学模拟方法计算了带有三角形孔的硅纳米薄膜的界面热阻特性,结果表明300-1100 K范围内随着热流方向的改变,在含有三角形孔的硅纳米薄膜中存在热整流效应,热整流系数达28％.同时借助于声子波包动力学模拟方法,获得了不同频率下的纵波声子在三角形孔处的散射特性,结果表明纵波声子在散射过程中产生了横波声子,并且从三角形底部向顶部入射的声子能量透射系数比反向时平均低22％.不对称结构引起的声子透射率的差异是引起热整流效应的主要因素.     

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     

声子气的状态方程和声子气运动的守恒方程

根据爱因斯坦的狭义相对论中质能的等效关系，把固体(本文指非导体)晶格(原子)的质量分为晶格(原子)的静质量和晶格热振动能量的等效质量两个部分，后者就是固体中声子气的等效质量.晶格(原子)热振动的能量则分为晶格(原子)静质量具有的热能以及声子气质量具有的热能.基于固体的状态方程，导得了晶格静质量热振动的状态方程和声子气的状态方程.声子气在固体介质中的宏观运动就是热量在固体中的传递过程.建立了声子气运动的守恒方程组，分析表明，忽略惯性力时声子气的动量守恒方程就退化为傅里叶导热定律，阐明了傅里叶导热定律的物理本质是声子气驱动力与阻力的平衡方程.当热流密度很大惯性力不能忽略时，傅里叶导热定律不再适用. 关键词： 非傅里叶导热 声子气 声子气质量 状态方程 守恒方程     

QGP中的热胶子质量和J/ψ,ψ′的分解

用热场动力学方法,计算了有限温度和有限密度下胶子的有效质量和屏蔽质量,并得到了J/ψ,ψ′分解所需的临界温度和临界密度.     

流体粘度的计算机模拟

对流体粘度的计算机模拟作了简单回顾;并利用非平衡分子动力学方法,将在三相点附近的氩看成具有Lennard-Jones势能函数的球形分子,用自编程序对其进行了计算机模拟。     

热声热机声场的格子气分析

从格子气自动机演化方程恢复了宏观热声方程,采用D2Q9热格子气模型模拟热声热机系统的压力场、温度场和速度场,获得压力驻波的传播和反射过程。模拟结果显示,在所给模拟条件下压力波具有非线性的特征,变截面附近的流场区域会产生引起非线性耗散的涡流。本文也分析了谐振管几何尺寸及格子气粒子密度对系统频率和压力的影响,验证了热声热机格子气模型的有效性。     

Understanding length dependences of effective thermal conductivity of nanowires

We have studied the length dependence of effective thermal conductivity of silicon nanowires by a thermon gas model and MD simulations. After modifications of the force term by considering the resistance enhancements from thermon gas interactions with the confined surfaces and the ends (inlet and outlet), the theoretical predictions of effective thermal conductivity agree well with the results of MD simulations in the length range of 4 to 550 nm. The result suggests that the resistance enhancement effect by thermon–boundary interactions, instead of the heat inertia, plays the dominating role in the non-Fourier heat conduction in silicon nanowires.     

Multiple-time scale accelerated molecular dynamics: addressing the small-barrier problem

We present a method for accelerated molecular-dynamics simulation in systems with rare-event dynamics that span a wide range of time scales. Using a variant of hyperdynamics, we detect, on the fly, groups of recurrent states connected by small energy barriers and we modify the potential-energy surface locally to consolidate them into large, coarse states. In this way, fast motion between recurrent states is treated within an equilibrium formalism and dynamics can be simulated over the longer time scale of the slow events. We apply the method to simulate cluster diffusion and the initial growth of Co on Cu(001),where time scales spanning more than 6 orders of magnitude are present, and show that the method correctly follows the slow events, so that much larger times can be simulated than with accelerated molecular dynamics alone.     

Towards 640 Gbit/s wavelength conversion based on nonlinear polarization rotation in a semiconductor optical amplifier

Taking into account ultra-fast carrier dynamics, this paper models 640 Gbit/s wavelength conversion scheme based on nonlinear polarization rotation （NPR） in a single semiconductor optical amplifier （SOA） and investigates the performance of this kind of wavelength conversion scheme in detail. In this model, two carrier temperature equations are introduced to substitute two energy density equations, which reduce the complexity of calculation in comparison with the previous model. The temporary gain and phase shift dynamics induced by ultra-short optical pulses are numerically simulated and the simulated results are qualitatively in good agreement with reported experimental results. Simulated results show that non-inverted and inverted 640 Gbit/s wavelength conversions based on NPR are achieved with clear open eye diagrams. To further investigate the performance of the non-inverted wavelength conversion scheme, the dependence of output extinction ratio （ER） on some key parameters used in simulation is illustrated. Furthermore, simulated analyses show that high performance non-inverted wavelength conversion based on NPR can be achieved by using a red-shifted filtering scheme.     

Atomistic hybrid DSMC/NEMD method for nonequilibrium multiscale simulations

A multiscale hybrid method for coupling the direct simulation Monte Carlo (DSMC) method to the nonequilibrium molecular dynamics (NEMD) method is introduced. The method addresses Knudsen layer type gas flows within a few mean free paths of an interface or about an object with dimensions of the order of a few mean free paths. It employs the NEMD method to resolve nanoscale phenomena closest to the interface along with coupled DSMC simulation of the remainder of the Knudsen layer. The hybrid DSMC/NEMD method is a particle based algorithm without a buffer zone. It incorporates a new, modified generalized soft sphere (MGSS) molecular collision model to improve the poor computational efficiency of the traditional generalized soft sphere GSS model and to achieve DSMC compatibility with Lennard-Jones NEMD molecular interactions. An equilibrium gas, a Fourier thermal flow, and an oscillatory Couette flow, are simulated to validate the method. The method shows good agreement with Maxwell–Boltzmann theory for the equilibrium system, Chapman–Enskog theory for Fourier flow, and pure DSMC simulations for oscillatory Couette flow. Speedup in CPU time of the hybrid solver is benchmarked against a pure NEMD solver baseline for different system sizes and solver domain partitions. Finally, the hybrid method is applied to investigate interaction of argon gas with solid surface molecules in a parametric study of the influence of wetting effects and solid molecular mass on energy transfer and thermal accommodation coefficients. It is determined that wetting effect strength and solid molecular mass have a significant impact on the energy transfer between gas and solid phases and thermal accommodation coefficient.     

刃型位错形成对面心立方金属Cu体积的影响

使用分子动力学方法,采用嵌入原子势（EAM）,在0K下模拟了面心立方金属Cu单晶的刃型位错,研究了刃型位错产生对晶体体积的影响．模拟结果表明,无论使用推入还是抽出原子层的方法获得刃型位错,平衡状态时刃型位错的存在使晶体体积增大．