Impact of thermostat on interfacial thermal conductance prediction from non-equilibrium molecular dynamics simulations

The knowledge of interfacial thermal conductance (ITC) is key to understand thermal transport in nanostructures. The non-equilibrium molecular dynamics (NEMD) simulation is a useful tool to calculate the ITC. In this study, we investigate the impact of thermostat on the prediction of the ITC. The Langevin thermostat is found to result in larger ITC than the Nose-Hoover thermostat. In addition, the results from NEMD simulations with the Nose-Hoover thermostat exhibit strong size effect of thermal reservoirs. Detailed spectral heat flux decomposition and modal temperature calculation reveal that the acoustic phonons in hot and cold thermal reservoirs are of smaller temperature difference than optical phonons when using the Nose-Hoover thermostat, while phonons in the Langevin thermostat are of identical temperatures. Such a non-equilibrium state of phonons in the case of the Nose-Hoover thermostat reduces the heat flux of low-to-middle-frequency phonons. We also discuss how enlarging the reservoirs or adding an epitaxial rough wall to the reservoirs affects the predicted ITC, and find that these attempts could help to thermalize the phonons, but still underestimate the heat flux from low-frequency phonons.     

Fluctuation-magnification of non-equilibrium membranes near a wall

Membranes in thermal equilibrium are well known to exhibit Brownian motion type shape fluctuations. Membranes containing active force centers -- such as chemically active membrane proteins -- suffer additional non-equilibrium shape fluctuations due to the activity of these force centers. We demonstrate, using scaling arguments, that non-equilibrium shape fluctuations are in general greatly amplified by the presence of a nearby wall or membrane due to the absence of a fluctuation-dissipation theorem. For adhesive membranes, this fluctuation magnification effect may facilitate the establishment of bonding. For non-adhesive membranes, fluctuation magnification produces a long-range repulsive pressure which can exceed the well known Helfrich repulsion due to purely thermal fluctuations. Received: 1 September 1997 / Accepted: 3 December 1997     

Rotational energy conversion and thermal evolution of neutron stars

Pulsars are rapidly spinning, strongly magnetized neutron stars. Their electromagnetic dipole radiation is usually assumed to be at the expense of the rotational energy. In this work, we consider a new channel through which rotational energy could be radiated away directly via neutrinos. With this new energy conversion channel, we can improve the chemical heating mechanism that originates in the deviation from β equilibrium due to spin-down compression. The improved chemical and thermal evolution equations with different magnetic field strengths are solved numerically. The results show that the new energy conversion channel could raise the surface temperature of neutron stars, especially for weak field stars at later stages of their evolution. Moreover, our results indicate that the new energy conversion channel induced by the non-equilibrium reaction processes should be taken into account in the study of thermal evolution.     

火星进入热环境预测的热力学模型数值分析

采用数值模拟目的 研究不同热力学模型中火星飞行器表面的热环境.研究发现,驻点区域流动近似为热力学平衡,随着飞行高度增加,流动逐渐偏向热力学非平衡.当壁面为非催化壁时,不同热力学模型所得热流基本一致,当壁面为完全催化壁时,热力学非平衡模型所得热流更高,这种差异由化学反应特征温度差异引起,并随着流动的热力学非平衡特性增加而增加.     

热激发效应对界面摩擦的影响

论文主要从微观角度研究摩擦热产生的机理及摩擦热对摩擦性能的影响. 依据固体物理学中原子热振动理论, 以界面摩擦为研究对象, 从分析界面原子的受迫振动出发, 得出界面摩擦过程中原子的振动实际上是自激振动和受迫振动的叠加, 界面原子在非平衡状态下的热振动将导致声子的激发和湮灭, 进而导致摩擦热的产生, 摩擦界面的温度升高. 然后, 从温度对界面原子能级分布和跃迁的影响角度探讨了热激发效应对界面摩擦的影响, 分析得出如下结论: 温度低时, 界面原子处在激发态的概率随着温度的升高而增加, 导致摩擦系数随温度增加而增加; 温度在100 K附近界面原子处在激发态的概率出现峰值, 导致摩擦系数出现峰值; 当温度高于临界值后, 摩擦系数随温度的升高反而会降低. 最后将本文的理论分析的结果与他人的实验结果对比, 显示两者的趋势一致, 表明本文提出的理论和方法可行.     

碳纳米管Y形分子结的热导率与热整流现象

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. 关键词： 碳纳米管 热导率 热整流     

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.     

基于分子动力学的石墨炔纳米带空位缺陷的导热特性

空位缺陷石墨炔比完整石墨炔更贴近实际材料,而空位缺陷的多样性可导致更丰富的导热特性,因此模拟各种空位缺陷对热导率的影响显得尤为重要.采用非平衡分子动力学方法,通过在纳米带长度方向上施加周期性边界条件,基于AIREBO(adaptive intermolecular reactive empirical bond order)势函数描述碳-碳原子间的相互作用,模拟了300 K时单层石墨炔纳米带乙炔链上单空位缺陷和双空位缺陷以及苯环上单空位缺陷对其热导率的影响,利用Fourier定律计算热导率.模拟结果表明,对于几十纳米尺度范围内的石墨炔纳米带热导率,1)由于声子的散射集中和声子倒逆过程增强,与完美无缺陷的石墨炔纳米带相比,空位缺陷会导致石墨炔纳米带热导率的下降;2)由于声子态密度匹配程度高低的不同,相比于乙炔链上的空位缺陷,苯环的空位缺陷对石墨炔纳米带热导率影响更大,乙炔链上空位缺陷数量对石墨炔纳米带热导率的影响明显;3)由于尺寸效应问题,随着长度增加,石墨炔纳米带热导率会相应增大.本文的研究可为在一定尺度下进行石墨炔纳米带热导率的调控问题提供参考.     

The role of local thermal non-equilibrium in modelling smouldering combustion of organic liquids

A one-dimensional numerical model of smouldering combustion was developed in order to better understand smouldering and accurately predict forced, upwards, self-sustained smouldering for the purposes of treating hydrocarbon-contaminated soil. The role of local thermal non-equilibrium was explored via a new heat transfer correlation obtained specifically for conditions typical of smouldering hydrocarbon-contaminated soil. The model was calibrated to a smouldering experiment and then confidence in the model was gained by independent simulations of additional experiments. The smouldering chemistry was represented by a two-step kinetic mechanism, with the results indicating that this simple framework was sufficient to reproduce the main features of self-sustained smouldering. Local thermal non-equilibrium was demonstrated to be significant in smouldering, with an average normalized temperature difference of 36% between the air and the sand/fuel. Moreover, incorporating the new non-equilibrium correlation provided accurate predictions, particularly in the heat transfer-dominated regions preceding and trailing the front. Results further demonstrated that the most widely used correlation in the literature effectively ensures local thermal equilibrium and such models could not reproduce the experiments.     

Arc plasma devices: Evolving mechanical design from numerical simulation

Wide ranges of technological applications involve arc plasma devices as the primary plasma source for processing work. Recent findings exhibit the existence of appreciable thermal non-equilibrium in these so-called thermal plasma devices. Commercially available magnetohydrodynamic codes are not capable of handling such systems due to unavailability of non-equilibrium thermodynamic and transport property data and self-consistent models. A recipe for obtaining mechanical design of arc plasma devices from numerical simulation incorporating two-temperature thermal non-equilibrium model is presented in this article with reference to the plasma of the mixture of molecular gases like nitrogen and oxygen. Such systems are technologically important as they correspond to the plasma devices operating with air, oxygen plasma torches in cutting industries and plasma devices using nitrogen as shielding gas. Temperature field, associated fluid dynamics and electrical characteristics of a plasma torch are computed in a systematic manner to evaluate the performance of a conceived design using a two-fluid CFD model coupled with a two-temperature thermodynamic and transport property code. Important effects of different nozzle designs and plasma gases obtained from the formalism are discussed. Non-equilibrium thermodynamic properties are computed using modified two-temperature Saha equations and transport properties are computed using standard Chapman–Enskog approach.     

Effects of doping, Stone Wales and vacancy defects on thermal conductivity of single-wall carbon nanotubes

The thermal conductivity of carbon nanotubes with certain defects (doping, Stone-Wales, and vacancy) is investigated by using the non-equilibrium molecular dynamics method. The defective carbon nanotubes (CNTs) are compared with perfect tubes. The influences of type and concentration of the defect, length, diameter, and chirality of the tube, and the ambient temperature are taken into consideration. It is demonstrated that defects result in a dramatic reduction of thermal conductivity. Doping and Stone-Wales (SW) defects have greater effect on armchair tubes, while vacancy affects the zigzag ones more. Thermal conductivity of the nanotubes increases, reaches a peak, and then decreases with increasing temperature. The temperature at which the thermal conductivity peak occurs is dependent on the defect type. Different from SW or vacancy tubes, doped tubes are similar to the perfect ones with a sharp peak at the same temperature. Thermal conductivity goes up when the tube length grows or diameter declines. It seems that the length of thermal conductivity convergence for SW tubes is much shorter than perfect or vacancy ones. The SW or vacancy tubes are less sensitive to the diameter change, compared with perfect ones.     

Thermo-Magneto-Electric Currents with Dynamical Magnetization Inhomogeneities

We study the effect of potential and thermal gradient induced non-equilibrium magnetization in quasi 1-d itinerant magnets. A semi-phenomenological theory is employed in conjunction with the drift-diffusion model for this study. Using the methods of non-equilibrium thermodynamics, we derive the transport currents corresponding to charge, heat, and magnetization flows in the presence of non-equilibrium magnetization textures.It is shown how time-dependent magnetic textures give rise to charge and thermalcurrents even in the absence of external potential and thermal gradients through spinpumping.The presence of dynamical textures also affect the thermodynamic parameters of the system. As an application, we consider the case of a helimagnet.     

聚乙烯单链量子热输运的同位素效应

高分子导热材料的有效调控受到了日益广泛的关注.应用密度泛函理论(DFT)、中央插入延展(central insertion scheme,CIS)方法及非平衡格林函数(NEGF)理论,对包含432个原子、长18.533 nm的聚乙烯单链量子热输运的同位素效应进行了研究.计算结果表明,室温下长100 nm的纯12C聚乙烯单链的热导率理论上限高达314.1 W·m~(-1)·K~(-1);对于~(12)C聚乙烯单链,其他条件一定时,~(14)C掺杂引起的热导同位素效应比~(13)C更为显著;室温下纯~(12)C聚乙烯单链中~(14)C掺杂原子百分数为50%时同位素效应最显著,此时平均热导比未掺杂时下降了51%.这对探索聚乙烯材料热输运的同位素影响机理具有十分积极的意义.     

Influence of chirality on the thermal conductivity of single-walled carbon nanotubes

The influence of chirality on the thermal conductivity of single-walled carbon nanotubes(SWNTs) is discussed in this paper, using a non-equilibrium molecular dynamics(NEMD) method. The tube lengths of the SWNTs studied here are 20, 50, and 100 nm, respectively, and at each length the relationship between chiral angle and thermal conductivity of a SWNT is revealed. We find that if the tube length is relatively short, the influence of chirality on the thermal conductivity of a SWNT is more obvious and that a SWNT with a larger chiral angle has a greater thermal conductivity. Moreover, the thermal conductivity of a zigzag SWNT is smaller than that of an armchair one. As the tube length becomes longer, the thermal conductivity increases while the influence of chirality on the thermal conductivity decreases.     

空气在多孔介质中对流换热的数值模拟

本文对空气在多孔结构中的对流换热进行了数值研究．数值模拟与实验的比较表明,对空气在玻璃或轴承钢颗粒多孔结构中的对流换热进行数值模拟时,应采用考虑热弥散效应的局部非热平衡模型．本文还研究了颗粒直径、颗粒导热系数、空气物性随压力的变化及粘性耗散等对换热的影响．     

尺寸效应对微通道内固液界面温度边界的影响

采用非平衡分子动力学方法模拟不同浸润性微通道内液体的传热过程,分析了尺寸效应对固液界面热阻及温度阶跃的影响.研究结果表明,界面热阻随微通道尺寸的变化可分为两个阶段,即小尺寸微通道的单调递增阶段和大尺寸微通道的恒定值阶段.随着微通道尺寸的增加,近壁区液体原子受对侧固体原子的约束程度降低,微通道中央的液体原子自由移动,固液原子振动态密度近似不变,使得尺寸效应的影响忽略不计.上述两种阶段的微通道尺寸过渡阈值受固液作用强度与壁面温度的共同作用:减弱壁面浸润性,过渡阈值向大尺寸区域迁移;相较于低温壁面,高温壁面处的过渡阈值更大.增加微通道尺寸,固液界面温度阶跃呈单调递减趋势,致使壁面温度边界和宏观尺度下逐渐符合.探讨尺寸效应有助于深刻理解固液界面能量输运及传递机制.     

热漏、热阻及回热特性对磁Ericsson制冷循环最优性能的影响

建立了同时考虑热漏、热阻及回热等主要不可逆因素的顺磁质 Ericsson制冷循环的模型。针对回热平衡与回热不平衡的情况 ,应用有限时间热力学理论 ,导出了制冷率与制冷系数间的基本优化关系 ,给出了制冷率、制冷系数的优化值域 ,结果反映了回热式制冷机的主要观测特征。讨论了基本优化关系的应用 ,分析了热漏、热阻及回热损失对制冷循环性能影响的本质差异     

汽液界面动力学行为与热力学性质的分子动力学研究

本文采用分子动力学方法研究了热平衡条件下的汽液界面的动力学行为和热力学性质。统计获得了界面区的密度、压力张量及温度的分布,并且从分子层次观察分析了界面结构和动力学特性。研究表明汽液界面是一个随时间起伏涨落的曲面,界面层的分子并不是处于液相和蒸汽相之间的一种过渡状态,从汽相到液相密度的连续变化是长时间的统计结果,汽渡过渡区的厚度与汽液界面区的密度涨落的范围是一致的。对于平衡条件下的汽液界面,由于汽液相变的影响,在紧贴界面处存在一个分子平均动能非平衡分布的区域。此非平衡区域的存在与汽液两相的宏观热平衡并不矛盾,但可能对蒸发／凝结流率的估计有不可忽略的影响。     

辐照损伤对钨晶格热导率影响的分子动力学研究

钨是最具应用前景的面向等离子体候选材料,但核聚变堆内强烈的辐照环境会使钨的近表面区域产生辐照损伤,进而影响其关键的导热性能.本文构建了包含辐照损伤相关缺陷的晶体钨模型,并采用非平衡分子动力学的方法定量研究了这些缺陷对钨导热性能的影响.结果表明,随中子辐射能量的增加,晶体内部留下的Frenkel缺陷数目增多进而导致钨的晶格热导率降低;间隙原子比空位更易于向晶界偏聚,且钨中的间隙钨原子与空位相比,使晶格热导率下降程度更大.纳米级氦气泡导致晶格热导率的显著降低,气孔率为2.1%时晶格热导率降至完美晶体的约25%.这些不同的缺陷造成不同程度的周围晶格扭曲,增加了声子散射几率,是导致晶格热导率下降的根源.     

Theory of Non-Equilibrium Heat Transport in Anharmonic Multiprobe Systems at High Temperatures

We consider the problem of heat transport by vibrational modes between Langevin thermostats connected by a central device. The latter is anharmonic and can be subject to large temperature difference and thus be out of equilibrium. We develop a classical formalism based on the equation of motion method, the fluctuation–dissipation theorem and the Novikov theorem to describe heat flow in a multi-terminal geometry. We show that it is imperative to include a quartic term in the potential energy to insure stability and to properly describe thermal expansion. The latter also contributes to leading order in the thermal resistance, while the usually adopted cubic term appears in the second order. This formalism paves the way for accurate modeling of thermal transport across interfaces in highly non-equilibrium situations beyond perturbation theory.