Controlled thermally-driven mass transport in carbon nanotubes using carbon hoops

Controlling mass transportation using intrinsic mechanisms is a challenging topic in nanotechnology.Herein,we employ molecular dynamics simulations to investigate the mass transport inside carbon nanotubes(CNT)with temperature gradients,specifically the effects of adding a static carbon hoop to the outside of a CNT on the transport of a nanomotor inside the CNT.We reveal that the underlying mechanism is the uneven potential energy created by the hoops,i.e.,the hoop outside the CNT forms potential energy barriers or wells that affect mass transport inside the CNT.This fundamental control of directional mass transportation may lead to promising routes for nanoscale actuation and energy conversion.

Effects of Rattling Behavior of K and Cd Atoms along Different Directions in Anisotropic KCdAs on Lattice Thermal Transport and Thermoelectric Properties

We employ advanced first principles methodology,merging self-consistent phonon theory and the Boltzmann transport equation,to comprehensively explore the thermal transport and thermoelectric properties of KCdAs.Notably,the study accounts for the impact of quartic anharmonicity on phonon group velocities in the pursuit of lattice thermal conductivity and investigates 3ph and 4ph scattering processes on phonon lifetimes.Through various methodologies,including examining atomic vibrational modes and analyzing 3ph and 4ph scattering processes,the article unveils microphysical mechanisms contributing to the lowκL within KCdAs.Key features include significant anisotropy in Cd atoms,pronounced anharmonicity in K atoms,and relative vibrations in non-equivalent As atomic layers.Cd atoms,situated between As layers,exhibit rattling modes and strong lattice anharmonicity,contributing to the observed lowκL.Remarkably flat bands near the valence band maximum translate into high PF,aligning with ultralowκL for exceptional thermoelectric performance.Under optimal temperature and carrier concentration doping,outstanding ZT values are achieved:4.25(a(b)-axis,p-type,3×10^(19)cm^(−3),500 K),0.90(c-axis,p-type,5×10^(20)cm^(−3),700 K),1.61(a(b)-axis,n-type,2×10^(18)cm^(−3),700 K),and 3.06(c-axis,n-type,9×10^(17)cm^(−3),700 K).

Theoretical insights into thermal transport and structural stability mechanisms of triaxial compressed methane hydrate

The heat transfer and stability of methane hydrate in reservoirs have a direct impact on the drilling and production efficiency of hydrate resources,especially in complex stress environments caused by formation subsidence.In this study,we investigated the thermal transport and structural stability of methane hydrate under triaxial compression using molecular dynamics simulations.The results suggest that the thermal conductivity of methane hydrate increases with increasing compression strain.Two phonon transport mechanisms were identified as factors enhancing thermal conductivity.At low compressive strains,a low-frequency phonon transport channel was established due to the overlap of phonon vibration peaks between methane and water molecules.At high compressive strains,the filling of larger phonon bandgaps facilitated the opening of more phonon transport channels.Additionally,we found that a strain of0.04 is a watershed point,where methane hydrate transitions from stable to unstable.Furthermore,a strain of0.06 marks the threshold at which the diffusion capacities of methane and water molecules are at their peaks.At a higher strain of0.08,the increased volume compression reduces the available space,limiting the diffusion ability of water and methane molecules within the hydrate.The synergistic effect of the strong diffusion ability and high probability of collision between atoms increases the thermal conductivity of hydrates during the unstable period compared to the stable period.Our findings offer valuable theoretical insights into the thermal conductivity and stability of methane hydrates in reservoir stress environments.

Thermal transport in composition graded silicene/germanene heterostructures

Through equilibrium and non-equilibrium molecular dynamics simulations,we have demonstrated the inhibitory effect of composition graded interface on thermal transport behavior in lateral heterostructures.Specifically,we investigated the influence of composition gradient length and heterogeneous particles at the silicene/germanene(SIL/GER)heterostructure interface on heat conduction.Our results indicate that composition graded interface at the interface diminishes the thermal conductivity of the heterostructure,with a further reduction observed as the length increases,while the effect of the heterogeneous particles can be considered negligible.To unveil the influence of composition graded interface on thermal transport,we conducted phonon analysis and identified the presence of phonon localization within the interface composition graded region.Through these analyses,we have determined that the decrease in thermal conductivity is correlated with phonon localization within the heterostructure,where a stronger degree of phonon localization signifies poorer thermal conductivity in the material.Our research findings not only contribute to understanding the impact of interface gradient-induced phonon localization on thermal transport but also offer insights into the modulation of thermal conductivity in heterostructures.

Review of thermal transport and electronic properties of borophene

In recent years, two-dimensional boron sheets （borophene） have been experimentally synthesized and theoretically proposed as a promising conductor or transistor with novel thermal and electronic properties. We first give a general survey of some notable electronic properties of borophene, including the superconductivity and topological characters. We then mainly review the basic approaches, thermal transport, as well as the mechanical properties of borophene with different configurations. This review gives a general understanding of some of the crucial thermal transport and electronic properties of borophene, and also calls for further experimental investigations and applications on certain scientific community.

Thermal Transport in Methane Hydrate by Molecular Dynamics and Phonon Inelastic Scattering

The heat conduction and thermal conductivity for methane hydrate are simulated from equilibrium molecular dynamics. The thermal conductivity and temperature dependence trend agree well with the experimental results. The nonmonotonic temperature dependence is attributed to the phonon inelastic scattering at higher temperature and to the confinement of the optic phonon modes and low frequency phonons at low temperature. The thermal conductivity scales proportionally with the van der Waals interaction strength, The conversion of a crystal-like nature into an amorphous one oecurs at higher strength. Both the temperature dependence and interaction strength dependence are explained by phonon inelastic scattering.

A Genetic Algorithm for Simultaneous Determination of Thin Films Thermal Transport Properties and Contact Resistance

A genetic algorithm （GA） was studied to simultaneously determine the thermal transport properties and the contact resistance of thin films deposited on a thick substrate. A pulsed photothermal reflectance （PPR） system was employed for the measurements. The GA was used to extract the thermal properties. Measurements were performed on SiO2 thin films of different thicknesses on silicon substrate. The results show that the GA accompanied with the PPR system is useful for the simultaneous determination of thermal properties of thin films on a substrate.

Material properties dependent on the thermal transport in a cylindrical nanowire

Using the elastic wave continuum model, we investigate the effect of material properties on ballistic thermal transport in a cylindrical nanowire. A comparative analysis for the convexity-shaped and concavity-shaped structure is made. It is found that in the convexity-shaped structure, the material with higher wave velocity in the convexity region can increase the thermal conductance at the lower temperature range; the thermal conductance of the nanowire with higher wave velocity in the convexity region is lower than that of the nanowire with lower wave velocity in the convexity region at the higher temperature range. However, in the concavity-shaped structure, the material properties of the concavity region have less effect on the thermal conductance at the lower temperature range; the material with higher wave velocity in the concavity region can reduce the thermal conductance at the higher temperature range. A brief analysis of these results is given.

Nanoscale thermal transport: Theoretical method and application

With the size reduction of nanoscale electronic devices, the heat generated by the unit area in integrated circuits will be increasing exponentially, and consequently the thermal management in these devices is a very important issue. In addition, the heat generated by the electronic devices mostly diffuses to the air in the form of waste heat, which makes the thermoelectric energy conversion also an important issue for nowadays. In recent years, the thermal transport properties in nanoscale systems have attracted increasing attention in both experiments and theoretical calculations. In this review, we will discuss various theoretical simulation methods for investigating thermal transport properties and take a glance at several interesting thermal transport phenomena in nanoscale systems. Our emphasizes will lie on the advantage and limitation of calculational method, and the application of nanoscale thermal transport and thermoelectric property.

Study on Thermal Transport Coefficient of Electron in the Siliconized HT-7 Tokamak

Siliconization is a normal method for the first-wall conditioning on the HT-7 toka-mak. After siliconization the total radiation loss is reduced significantly. Heat-diffusion coefficient the electron of is reduced obviously at the outer half radius (r/a > 0.5) after siliconization. And the plasma confinement is improved effectively. At the core of the plasma, electromagnetic drift-wave mode driven by the temperature gradient of electron gives a good representation of the experimental data not only before siliconization but also after siliconization. But at the outer half radius, the Parail's electromagnetic drift-wave even mode gives a good description of the experimental data before siliconization, and the experimental data of Xe is close to the collisionless electrostatic drift-wave mode turbulence after siliconization.

Experimental and simulation studies of thermal transport based on plasma flow motion in laser-ablated dense regions of Au and CH

A practical experimental method is proposed to investigate thermal transport by characterizing the motion of plasma flows through a x-ray spectroscopic technique using tracers.By simultaneously measuring multiple parameters,namely,the mass-ablation rate,the temporal evolution of plasma flow velocities and trajectories and the temperature,it is possible to observe a variety of physical processes,such as shock wave compression,heating by thermal waves,and plasma thermal expansion,and to determine their relative importance in different phases during the irradiation of CH and Au targets.From a comparison with hydrodynamic simulations,we find significant differences in the motion of the plasma flows between CH and Au,which can be attributed to different sensitivities to the thermal transport process.There are also differences in the ablation and electron temperature histories of the two materials.These results confirm that velocities and trajectories of plasma motion can provide useful evidence in the investigation of thermal conduction,and the approach presented here deserves more attention in the context of inertial confinement fusion and high-energy-density physics.

First-principles analysis of phonon thermal transport properties of two-dimensional WS2/WSe2 heterostructures

The van der Waals(vdW)heterostructures of bilayer transition metal dichalcogenide obtained by vertically stacking have drawn increasing attention for their enormous potential applications in semiconductors and insulators.Here,by using the first-principles calculations and the phonon Boltzmann transport equation(BTE),we studied the phonon transport properties of WS2/WSe2 bilayer heterostructures(WS2/WSe2-BHs).The lattice thermal conductivity of the ideal WS2/WSe2-BHs crystals at room temperature(RT)was 62.98 W/mK,which was clearly lower than the average lattice thermal conductivity of WS2 and WSe2 single layers.Another interesting finding is that the optical branches below 4.73 THz and acoustic branches have powerful coupling,mainly dominating the lattice thermal conductivity.Further,we also noticed that the phonon mean free path(MFP)of the WS2/WSe2-BHs(233 nm)was remarkably attenuated by the free-standing monolayer WS2(526 nm)and WSe2(1720 nm),leading to a small significant size effect of the WS2/WSe2-BHs.Our results systematically demonstrate the low optical and acoustic phonon modes-dominated phonon thermal transport in heterostructures and give a few important guidelines for the synthesis of van der Waals heterostructures with excellent phonon transport properties.

An Analytical Approach to Thermal and Electrical Transport in a Mesoscopic Conductor

In order to consider the thermal and electrical coherent transport in a mesoscopic conductor under the influence of electron-electron interaction, in this paper, we establish a method in terms of which one can analytically obtain the Hartree self-consistent potential instead of computing it by the numerical iterative procedure as usual, which is convenient for us to describe the thermal and electric current flow through a mesoscopic conductor. If we study the electron-electron interaction at the Hartree approximation level, the Hartree potential satisfies the Poisson equation and Schroedinger equation, so when we expand the action function S（x） by Planck constant h, the self-consistent potential and the wavefunction can be solved analytically order by order, and the thermal and electrical conductance can thus be obtained readily. However, we just show the quantum corrections up to the second order.

Thermal transport in twisted few-layer graphene

Twisted graphene possesses unique electronic properties and applications, which have been studied extensively. Recently, the phonon properties of twisted graphene have received a great deal of attention. To the best of our knowledge,thermal transports in twisted graphene have been investigated little to date. Here, we study perpendicular and parallel transports in twisted few-layer graphene（T-FLG）. It is found that perpendicular and parallel transports are both sensitive to the rotation angle θ between layers. When θ increases from 0° to 60°, perpendicular thermal conductivity κ（｜｜） first decreases and then increases, and the transition angle is θ = 30°. For the parallel transport, the relation between thermal conductivity κand θ is complicated, because intra-layer thermal transport is more sensitive to the edge of layer than their stacking forms. However, the dependence of interlayer scattering on θ is similar to that of κ⊥. In addition, the effect of layer number on the thermal transport is discussed. Our results may provide references for designing the devices of thermal insulation and thermal management based on graphene.

Effects of thermal transport properties on temperature distribution within silicon wafer

A combined conduction and radiation heat transfer model was used to simulate the heat transfer within wafer and investigate the effect of thermal transport properties on temperature non-uniformity within wafer surface. It is found that the increased conductivities in both doped and undoped regions help reduce the temperature difference across the wafer surface. However, the doped layer conductivity has little effect on the overall temperature distribution and difference. The temperature level and difference on the top surface drop suddenly when absorption coefficient changes from 104 to 103 m-1. When the absorption coefficient is less or equal to 103 m-1, the temperature level and difference do not change much. The emissivity has the dominant effect on the top surface temperature level and difference. Higher surface emissivity can easily increase the temperature level of the wafer surface. After using the improved property data, the overall temperature level reduces by about 200 K from the basis case. The results will help improve the current understanding of the energy transport in the rapid thermal processing and the wafer temperature monitor and control level.

Advances in Liquid Crystal Epoxy:Molecular Structures,Thermal Conductivity,and Promising Applications in Thermal Management

Traditional heat conductive epoxy composites often fall short in meeting the escalating heat dissipation demands of large-power,high-frequency,and highvoltage insulating packaging applications,due to the challenge of achieving high thermal conductivity(k),desirable dielectric performance,and robust thermomechanical properties simultaneously.Liquid crystal epoxy(LCE)emerges as a unique epoxy,exhibiting inherently high k achieved through the self-assembly of mesogenic units into ordered structures.This characteristic enables liquid crystal epoxy to retain all the beneficial physical properties of pristine epoxy,while demonstrating a prominently enhanced k.As such,liquid crystal epoxy materials represent a promising solution for thermal management,with potential to tackle the critical issues and technical bottlenecks impeding the increasing miniaturization of microelectronic devices and electrical equipment.This article provides a comprehensive review on recent advances in liquid crystal epoxy,emphasizing the correlation between liquid crystal epoxy’s microscopic arrangement,organized mesoscopic domain,k,and relevant physical properties.The impacts of LC units and curing agents on the development of ordered structure are discussed,alongside the consequent effects on the k,dielectric,thermal,and other properties.External processing factors such as temperature and pressure and their influence on the formation and organization of structured domains are also evaluated.Finally,potential applications that could benefit from the emergence of liquid crystal epoxy are reviewed.

GaInX_3(X=S,Se,Te):Ultra-low thermal conductivity and excellent thermoelectric performance

Seeking intrinsically low thermal conductivity materials is a viable strategy in the pursuit of high-performance thermoelectric materials.Here,by using first-principles calculations and semiclassical Boltzmann transport theory,we systemically investigate the carrier transport and thermoelectric properties of monolayer Janus GaInX_(3)(X=S,Se,Te).It is found that the lattice thermal conductivities can reach values as low as 3.07 W·m^(-1)·K^(-1),1.16 W·m^(-1)·K^(-1)and 0.57 W·m^(-1)·K^(-1)for GaInS_(3),GaInSe_(3),and GaInTe_(3),respectively,at room temperature.This notably low thermal conductivity is attributed to strong acoustic-optical phonon coupling caused by the presence of low-frequency optical phonons in GaInX_(3) materials.Furthermore,by integrating the charac teristics of electronic and thermal transport,the dimensionless figure of merit ZT can reach maximum values of 0.95,2.37,and 3.00 for GaInS_(3),GaInSe_(3),and GaInTe_(3),respectively.Our results suggest that monolayer Janus GaInX_(3)(X=S,Se,Te)is a promising candidate for thermoelectric and heat management applications.

Current trends and future directions in turbulent thermal convection

The system of turbulent thermal convection is introduced. Progresses in recent decades in the four major areas of research in turbulent convection are briefly reviewed. Some of the recent trends of the field are then discussed, which also serve to point out that the future directions in this important field of fluid mechanics lie in the extension to the non-standard or non-classical Rayleigh-Bénard configuration.

Heat transfer analysis in peristaltic flow of MHD Jeffrey fluid with variable thermal conductivity

The effect of an inclined magnetic field in the peristaltic flow of a Jeffrey fluid with variable thermal conductivity is discussed. The temperature dependent thermal conductivity of fluid in an asymmetric channel is taken into account. A dimensionless nonlinear system subject to a long wavelength and a low Reynolds number is solved. The explicit expressions of the stream function, the axial velocity, the pressure gradient, and the temperature are obtained. The effects of all physical parameters on peristaltic transport and heat transfer characteristics are observed from graphical illustrations. The behaviors of θ∈ [0, π/2] and θ∈ [π/2, π] on fluid flow and heat transfer are found to be opposite. Further, the size of trapped bolus is greater for the case of the inclined magnetic field （θ≠ π/2） than that for the case of the transverse magnetic field （θ = π/2）. The heat transfer coefficient decreases when the constant thermal conductivity （Newtonian） fluid is changed to the variable thermal conductivity （Jeffrey） fluid.

Biased transportations in a spatially asymmetric system at the nano-scale under thermal noise

Under the theory of ratchet effect for mesoand macro-scale systems, the additional perturbation with a long time correlation and the breaking of spatial inversion symmetry are two main ingredients to bring unidirected transportations. With the help of a simple model system, we show that a spatially asymmetric system of the nano-scale length may induce biased transportations under thermal noise.