Thermal equation of state for lattice Boltzmann gases

The Galilean invariance and the induced thermo-hydrodynamics of the lattice Boltzmann Bhatnagar--Gross--Krook model are proposed together with their rigorous theoretical background. From the viewpoint of group invariance, recovering the Galilean invariance for the isothermal lattice Boltzmann Bhatnagar--Gross--Krook equation (LBGKE) induces a new natural thermal-dynamical system, which is compatible with the elementary statistical thermodynamics.     

Theoretical design study on multifunctional triphenyl amino‐based derivatives for OLEDs

The use of triphenyl amino‐based derivatives in organic light‐emitting diodes (OLEDs) can significantly improve their efficiency and stability and especially their electroluminescence characteristics – most of the new hole‐transport materials have this feature. In this study, a series of triphenyl amino‐based compounds were computed, including two newly designed molecules. They can function as charge transport materials and emitters with high efficiency and stability. To reveal the relationship between the properties and structures of these bifunctional and multifunctional electroluminescent materials, the ground and excited state geometries were optimized at the B3LYP/6‐31G(d), HF/6‐31G(d), TD‐B3LYP/6‐31G(d), and CIS/6‐31G(d) levels, respectively. The ionization potentials (IPs) and electron affinities (EAs) were computed. The lowest excitation energies, the maximum absorption, and emission wavelengths of these compounds were calculated by employing the time‐dependent density functional theory (TD‐DFT) method. Also, the mobilities of holes and electrons were studied computationally based on the Marcus electron transfer theory. The CH₂Cl₂ solvent effect on the absorption spectra of N,N′‐di‐1‐naphthyl‐N,N′‐diphenylbenzidine ( NPB ) was considered by polarizable continuum model (PCM). The results obtained for these compounds are in good agreement with the experimental values. These data show that the proposed compounds 1 and 2 (N,B‐di‐1‐naphthyl‐N,B‐diphenylbenzidine and Mes₂N[p‐4,4′‐biphenyl‐NPh(1‐naphthyl)]), are multifunctional and bifunctional materials similar to Mes₂B[p‐4,4′‐biphenyl‐NPh(1‐naphthyl)] ( BNPB ) and NPB , respectively. Copyright © 2009 John Wiley & Sons, Ltd.     

Study of nuclear quadrupole interactions and quadrupole Raman processes of Ga and Ga in a β-Ga2O3:Cr single crystal

Nuclear magnetic resonance (NMR) data and the spin–lattice relaxation times, T₁, of ⁶⁹Ga and ⁷¹Ga nuclei in a β-Ga₂O₃:Cr³⁺ single crystal were obtained using FT NMR spectrometry. Four sets of NMR spectra for ⁶⁹Ga (I = 3/2) and ⁷¹Ga (I = 3/2) were obtained in the crystallographic planes. The ⁶⁹Ga and ⁷¹Ga nuclei each had two chemically inequivalent Ga_I and Ga_II centers. Each of the ⁶⁹Ga and ⁷¹Ga isotopes yielded two different central NMR resonance lines originating from Ga_I and Ga_II sites. The nuclear quadrupole coupling constants and asymmetry parameters of ⁶⁹Ga_I, ⁶⁹Ga_II, ⁷¹Ga_I, and ⁷¹Ga_II centers in a β-Ga₂O₃:Cr³⁺ crystal were obtained. Analysis of the EFG tensor principal axes (PAs) for Ga nuclei and the ZFS tensor PAs for the Cr³⁺ ion confirmed that the Cr³⁺ paramagnetic impurity ion substitutes for the Ga³⁺ ion in the oxygen octahedron. In addition, the temperature dependencies of the ⁶⁹Ga and ⁷¹Ga relaxation rates were consistent with Raman processes, as T₁⁻¹ ∝ T². Even though the Cr³⁺ impurities are paramagnetic, the relaxations were dominated by electric quadrupole interactions of the nuclear spins in the temperature range investigated.     

Self-assembly of well-ordered and highly uniform nanoripples induced by focused ion beam

Well-ordered and highly uniform nanoripple structures on the surface of single crystal LaAlO₃ (1 0 0), SrTiO₃ (1 0 0) and Al₂O₃ (0 0 0 1) were formed via self-assembly (not by beam writing) by focused ion-beam bombardment. The morphology and topography of nanoripple structures were characterized using in-situ focused ion-beam/scanning electron microscope, as well as ex-situ atomic force microscopy. Under off-normal bombardment without sample rotation, the characteristic wavelength of nanoripples varying from 248 to 395 nm on the LaAlO₃ (1 0 0) surface can be obtained by changing ion fluence and incident angle. When all sputtering parameters except the ion fluence are constant, the wavelength of nanoripples is increased with the enhanced ion fluence. These results demonstrate the potential application of using ion sputtering method for fabricating the well-ordered and highly uniform nanoripples which can be used in nanodevices.     

A comparative study on partially premixed combustion (PPC) and reactivity controlled compression ignition (RCCI) in an optical engine

Partially premixed combustion (PPC) and reactivity controlled compression ignition (RCCI) are two new combustion modes in compression-ignition (CI) engines. However, the detailed in-cylinder ignition and flame development process in these two CI modes were not clearly understood. In the present study, firstly, the fuel stratification, ignition and flame development in PPC and RCCI were comparatively studied on a light-duty optical engine using multiple optical diagnostic techniques. The overall fuel reactivity (PRF number) and concentration (fuel-air equivalence ratio) were kept at 70 and 0.77 for both modes, respectively. Iso-octane and n-heptane were separately used in the port-injection (PI) and direct-injection (DI) for RCCI, while PRF70 fuel was introduced through direct-injection (DI) for PPC. The DI timing for both modes was fixed at –25°CA ATDC. Secondly, the combustion characteristics of PPC and RCCI with more premixed charge were explored by increasing the PI mass fraction for RCCI and using the split DI strategy for PPC. In the first part, results show that RCCI has shorter ignition delay than PPC due to the fuel reactivity stratification. The natural flame luminosity, formaldehyde and OH PLIF images prove that the flame front propagation in the early stage of PPC can be seen, while there is no distinct flame front propagation in RCCI. In the second part, the higher premixed ratio results in more auto-ignition sites and faster combustion rate for PPC. However, the higher premixed ratio reduces the combustion rate in RCCI mode and the flame front propagation can be clearly seen, the flame speed of which is similar to that in spark ignition engines but lower than that in PPC. It can be concluded that the ratio of flame front propagation and auto-ignition in RCCI and PPC can be modulated by the control over the fuel stratification degree through different fuel-injection strategies.     

Potential reduction interior point algorithm unfolding of neutron energy spectrum measured by recoil proton method

A reconstruction algorithm for unfolding neutron energy spectra has been developed, based for the first time on the potential reduction interior point algorithm. This algorithm can be easily applied to neutron energy spectrum reconstruction in the recoil proton method. We transform the neutron energy spectrum unfolding problem into a typical nonnegative linear complementarity problem. The recoil proton energy spectrum and response matrix at angles of 0^o and 30^o are generated by the Geant4 simulation toolkit. Several different neutron energy test spectra are also employed. It is found that this unfolding algorithm is stable and provides efficient, accurate results.     

通过改变基质阳离子半径使O~(2-)→Eu~(3+)电荷迁移带红移

采用高温固相法在1 300℃合成了A_(0.98)Nb_2O_6∶Eu_(0.02)(A=Ca,Sr,Ba)荧光粉。X射线衍射(XRD)的结果表明烧结后得到的产物为纯相。利用稳态荧光光谱(PL)和漫反射光谱(DRS)对A_(0.98)Nb_2O_6∶Eu_(0.02)(A=Ca,Sr,Ba)的发光性质进行了研究。结果表明A_(0.98)Nb_2O_6∶Eu_(0.02)(A=Ca,Sr,Ba)荧光粉可以发射Eu~(3+)的特征红光,光强度按Ca Nb_2O_6Sr Nb_2O_6Ba Nb_2O_6从大到小排列。激发光谱中可以观察到Eu~(3+)离子的电荷转移跃迁(CT)和f-f跃迁吸收。其中CT吸收峰因基质阳离子半径的增大而发生了较大程度的红移,从270 nm红移到了330 nm。     

基于Slope/Bias算法的相近种类水果模型传递研究

为了提升便携式近红外仪器中单一水果模型应用的广泛性,创新性的将不同仪器间模型传递的思想应用在不同种类水果间可溶性固形物(soluble solid content,SSC)的模型传递。基于苹果、梨、桃三种水果在SSC含量范围、果型大小以及果皮厚度等的相近物理化学特性,提出利用简单的斜率/截距(Slope/Bias)算法对苹果SSC的偏最小二乘(partial least square,PLS)模型进行传递,仅用少量的梨和桃样品即可将苹果SSC模型应用于其SSC值的预测,更快捷方便且节约成本。对于梨样品,用35个标准样品,预测集均方根误差(root mean square error of prediction,RMSEP)值由直接预测的1.009°Brix降为0.565°Brix;对于桃样品,用40个标准样品,RMSEP由直接预测的1.726°Brix降为0.677°Brix。为了验证该模型传递方法的可行性,通过斜率/截距算法,采用梨和桃模型对其他两种水果的SSC进行预测,其中利用建立的梨SSC模型,经斜率/截距算法模型传递后,对于苹果样品,用30个标准样品,RMSEP值达到0.597°Brix,对于桃样品,用40个标准样品,RMSEP值达到0.689°Brix;利用建立的桃SSC模型,经斜率/截距算法模型传递后,对于苹果样品,用35个标准样品,RMSEP值达到0.654°Brix,对于梨样品,用30个标准样品,RMSEP值达到0.439°Brix。研究结果表明:斜率/截距(Slope/Bias)方法可用于苹果、梨、桃等相近种类水果间的模型传递,为近红外光谱仪在相似种类物质间的预测提供了新思路。     

恒星巡天光谱中天光残留成分的自动识别与检测

天光作为一种主要的噪声,叠加在目标天体光谱之中,降低了光谱的信噪比。经过减天光处理后,若光谱中仍含有大量强度高的天光残差将不利于对目标光谱的后续分析。自动识别减天光异常恒星光谱的研究较少,目前只能通过人工检测的方法去寻找减天光异常的光谱,效率较低。首先对影响减天光结果的因素进行分析,找出减天光异常光谱的特征,然后提出一种简单有效的方法能够自动识别LAMOST巡天经过Pipeline处理之后仍然存在减天光异常的恒星光谱并检测其位置。该方法先对光谱进行归一化处理,然后通过检测天光线附近是否有一定强度的类似发射线或吸收线的残留来判定该天光线位置是否出现减天光异常,最后得出光谱中所有的减天光异常的天光位置。通过对LAMOST光谱数据的实验表明,这种方法可以有效识别出减天光异常的光谱和发现不同残留强度的天光线异常位置,并且该方法简单易懂,识别效率高,可以应用于大量的减天光异常光谱的识别与检测问题。