One-Dimensional Steady Transport by Molecular Dynamics Simulation：Non-Boltzmann Position Distribution and Non-Arrhenius Dynamical Behavior

A non-equilibrium steady state can be characterized by a nonzero but stationary flux driven by a static external force. Under a weak external force, the drift velocity is difficult to detect because the drift motion is feeble and submerged in the intense thermal diffusion. In this article, we employ an accurate method in molecular dynamics simulation to determine the drift velocity of a particle driven by a weak external force in a one-dimensional periodic potential. With the calculated drift velocity, we found that the mobility and diffusion of the particle obey the Einstein relation, whereas their temperature dependences deviate from the Arrhenius law. A microscopic hopping mechanism was proposed to explain the non-Arrhenius behavior. Moreover, the position distribution of the particle in the potential well was found to deviate from the Boltzmann equation in a non-equilibrium steady state. The non-Boltzmann behavior may be attributed to the thermostat which introduces an effective "viscous" drag opposite to the drift direction of the particle.     

土壤含盐量与电导率的高光谱反演精度对比研究

探明土壤盐渍化的高光谱遥感监测机理,对改善高光谱遥感监测精度具有重要意义。以南疆地区温宿县、和田县、拜城县的水稻土为研究对象,通过分析土样的高光谱数据和室内测定的盐分与电导率数据,研究了耕作土壤含盐量与电导率的关系,并比较了含盐量和电导率与不同光谱指标的相关性以及二者高光谱反演的精度。结果表明,南疆水稻土的含盐量与电导率的相关性较低,二者之间的关系因地区差异而有较大的变化;含盐量与反射率、一阶微分、连续统去除之间的相关性要优于电导率,特别在一些土壤盐渍化的敏感波段尤为突出;以含盐量建立的多元线性回归、主成分回归、偏最小二乘回归模型的决定系数和相对分析误差均高于电导率。研究表明高光谱信息对土壤含盐量的响应比电导率更敏感,以含盐量为监测指标的高光谱反演精度明显要优于电导率。该结果可为提高土壤盐渍化高光谱遥感监测精度提供理论依据。     

Effect of temperature gradient within a solid particle on the rotation and oscillation modes in solid-dispersed two-phase flows

Liquid–solid two-phase flow with heat transfer is simulated, and the effect of temperature gradient within a solid particle on the particle behaviour and heat transfer is studied. The interaction between fluid and particles is considered with our original immersed solid approach on a rectangular grid system. The local heat flux at the fluid–solid interface is described with an anisotropic heat conductivity matrix, and the governing equation of temperature is time-updated with an implicit treatment for the diffusion term. The method is applied to a 2-D natural convection flow of a relatively low Rayleigh number including multiple particles. Heat transfer and particle behaviours are studied for different solid heat conductivities (ratio to the fluid conductivity ranging between 10⁻³ and 10³) and solid volume fractions. Under a condition of relatively low heat conductivity ratio, the particles show a simple circulating flow. By increasing the heat conductivity ratio, a transition of the particulate flow is observed to oscillation mode around the domain centre due to the buoyancy force as a restitution force. The oscillation period is found to vary with the heat conductivity ratio, and it is related to the time scales for the heat transfer via fluid and solid.     

新型Gemini咪唑表面活性剂的合成及表面性能

以2,2-双(溴甲基)-1,3-丙二醇为连接基合成了新型的连接基为枝状的Gemini咪唑表面活性剂2,4-二(溴化-3-烷基咪唑)-1,3-丙二醇([Cn-P-Cnim]Br2,n=10,12,14).产物经核磁共振氢谱(1H NMR)、红外(IR)光谱和元素分析等进行了分析,证明所得产物即为目标产物.通过表面张力法和电导法测量其表面活性并计算胶束形成热力学参数(ΔG m—0,ΔH m—0,ΔS m—0).结果表明,25℃时3种表面活性剂均具有很高的表面活性,胶束的形成是自发的熵驱动过程.     

聚溴化炔丙基喹啉及聚溴化炔丙基吖啶的简便高效制备及其结构与性质表征

在本研究工作中,我们发展了通过溴丙炔(propargyl bromide)分别与喹啉(quinoline)、吖啶(acridine)直接反应来制备聚溴化炔丙基喹啉[poly(propargyl quinolinium bromide),PPQB]和聚溴化炔丙基吖啶[poly(propargyl acridinium bromide),PPAB]的新方法. PPQB与PPAB的主链均为聚乙炔结构,侧链分别为季铵化喹啉盐和吖啶盐基团,是一类单取代的聚电解质型聚乙炔(polyelectrolyte polyacetylenes,PE-PAs). 我们提出了上述反应的机理,即溴丙炔与喹啉或吖啶反应生成季铵盐产物并导致产物结构中炔基基团的活化,使得季铵盐发生自聚合反应生成PPQB或PPAB. PPQB及PPAB具有较高的分子量(PPQB及PPAB的分子量分别为1.8×10⁵和8.1×10⁴ g/mol). 进一步的表征表明,PPQB和PPAB均具有良好的荧光活性和导电性能.     

锰掺杂的钙钛矿型钛铌酸盐基复合阴极高温电解水蒸气

通过在氧化还原稳定的钙钛矿材料钛铌酸盐的B位晶格中掺杂具有氧化还原活性的锰元素提高固体氧化物电解池复合电极电催化性能．研究发现,锰元素成功取代钛铌酸盐B位的Ti／Nb．掺杂后的样品的离子电导率在800℃下的氧化气氛和还原气氛下的离子电导率分别提高了约1和0．5个数量级．基于掺杂后的钛铌酸盐基复合阴极,氧离子传导型固体氧化物电解池电解水蒸汽的电流效率在有和无还原气体保护下分别提高了25％和30％．     

Theoretical calculations of thermophysical properties of single-wall carbon nanotube bundles

Carbon nanotube bundles are promising thermal interfacial materials due to their excellent thermal and mechanical characteristics.In this study,the phonon dispersion relations and density of states of the single-wall carbon nanotube bundles are calculated by using the force constant model.The calculation results show that the inter-tube interaction leads to a significant frequency raise of the low frequency modes.To verify the applied calculation method,the specific heat of a single single-wall carbon nanotube is calculated first based on the obtained phonon dispersion relations and the results coincide well with the experimental data.Moreover,the specific heat of the bundles is calculated and exhibits a slight reduction at low temperatures in comparison with that of the single tube.The thermal conductivity of the bundles at low temperatures is calculated by using the ballistic transport model.The calculation results indicate that the inter-tube interaction,i.e.van der Waals interaction,hinders heat transfer and cannot be neglected at extremely low temperatures.For(5,5) bundles,the relative difference of the thermal conductivity caused by ignoring inter-tube effect reaches the maximum value of 26% around 17 K,which indicates the significant inter-tube interaction effect on the thermal conductivity at low temperatures.     

Facile aqueous synthesis and thermal insulating properties of low-density glass/TiO2 core/shell composite hollow spheres

Anatase TiO2 shells assembled on hollow glass microspheres(HGM)with tunable morphologies were successfully prepared through a controllable chemical precipitation method with urea as the precipitator. Thus,glass/TiO2 core/shell composite hollow spheres with low particle density(0.40 g/cm3)were fabricated.The phase structures,morphologies,particle sizes,shell thicknesses,and chemical compositions of the composite microspheres were characterized by X-ray diffraction(XRD),scanning electron microscopy (SEM),and energy dispersive X-ray spectroscopy(EDS).The morphology of the TiO2 shell can be tailored by properly monitoring the reaction system component and parameters.The probable growth mechanism and fabrication process of the core/shell products involving the nucleation and oriented growth of TiO2 nanocrystals on hollow glass microspheres was proposed.A low infrared radiation study revealed that the radiation properties of the products are greatly influenced by the unique product shell structures. A thermal conductivity study showed that the TiO2/HGM possess low thermal conductivity that is similar to that of the pristine HGMs.This work provides an additional strategy to prepare low-density thermal insulating particles with tailored morphologies and properties.     

Effects of the Next Nearest Neighbor Hopping on Superconductivity and Antiferromagnetism of Gossamer Superconductivity

The two dimensions hole-doped t-t '-J-U model was studied based on the Gutzwiller approach and the renormalized mean-field theory.The phase diagrams of gossamer superconductors and the effects of the next-nearestneighbor hopping(t ') on superconductivity and antiferromagnetism based on the t-t '-J-U model were investigated.The results show that the qualitative feature of the phase diagrams in the t-t '-J-U model is the same as in the case of the t-J-U model.The antiferromagnetic order coexists with the d-wave superconductivity(dSC) in the underdoped region below the doping δ≈ 0.1 and is enhanced by the t '.The dSC order is slightly suppressed by t ' in the underdoped region and greatly enhanced in the overdoped region.The dSC order is pushed to a larger doping region and the coexistence region of the AF and dSC extends to higher doping.