A theoretical and numerical evaluation of the steady-state burning rate of vertically oriented PMMA slabs

The steady state burning rate of vertically oriented slabs of poly-methyl-methacrylate (PMMA) is numerically investigated. Model predictions are compared with measurements and results of the laminar boundary layer (LBL) theory. The numerical model provides a solution of the Favre-averaged Navier–Stokes equations coupled with sub-models for turbulence, combustion, soot production and radiation. The modelling of condensed phase processes is based on the one-dimensional heat transfer equation and pyrolysis is treated as a phase change using the latent heat approach. Results show that the pyrolysing region can be divided into three regions. In the laminar part of the flow (Gr _x < 4.3 × 10⁷), the predicted normalised burning rate, [mdot]″ _p x/μ_∞, is a power-law function of Gr _x with an exponent close to that of the LBL theory, surface re-radiation being the primary source of discrepancies. From the LBL theory for free flow, it is demonstrated that the local burning rate is inversely proportional to the shear velocity gradient. This is globally confirmed by numerical model results. At Gr _x = 4.3 × 10⁷ the change in slope of the burning rate observed experimentally, which indicates the end of the laminar flow region, is reproduced numerically. From Gr _x = 2.5 × 10⁹ model results show that the surface mass flux of pyrolyzate increases with x, in agreement with experimental data in literature.     

Revisiting the structural and electronic properties of neutral,mono- and di-anionic titanium-doped silicon clusters TiSin0/−/2− (n = 6-16)

The systematic structures search for neutral and Zintl anionic Ti-doped silicon clusters TiSi_n^0/−/2− (n = 6-16) have been carried out using the ABCluster global search technique combined with a double-hybrid density functional method. Based on the predicted energies, adiabatic electron affinities, vertical detachment energies and the consistency between simulated and experimental photoelectron spectroscopy, the true global minimum structures are confirmed. The results show that structural growth pattern of neutral TiSi_n clusters is from linked structures (n = 10-12) to encapsulated configurations (n = 13-16). In contrast, the evolution pattern of Zintl anionic TiSi_n^−/2− clusters begins with the pentagonal bipyramid structure (n = 6). As the Si atoms increase, these Si atoms attach to the surface adjacent to Ti atom, and gradually surround Ti atom. Eventually, the encapsulated structure is formed when n = 12. Moreover, two extra electrons not only perfect the structure of TiSi₁₂ but also improve its chemical and thermodynamic stability.     

980 nm大功率垂直腔面发射激光器偏振特性

大功率垂直腔面发射激光器单管器件出光口径大、横向模式多。随着注入电流和工作温度的改变出射光偏振态在两个正交偏振基态上转换。为分析输出光偏振特性,采用500μm出光口径980nm底发射器件,通过控制器件热沉温度,利用偏振分光镜分离正交偏振基态为透射波和反射波,半导体综合参数测试仪测量其功率、中心波长等参量。分析得出:两个偏振态的光功率温度特性与未加偏振分光镜时的总输出光的温度特性基本一致,中心波长差随温度升高缓慢增加。在温度低于328K时,随着注入电流的增大,反射波首先达到阈值,形成激射。但透射光波形成激射后其斜效率大于反射波。因此在达到某个电流后两个偏振态的功率变化曲线出现交替。当温度升高到328K以上时两个偏振态的功率曲线却没有明显的交替。根据对大尺寸VCSEL器件偏振特性的研究,提出通过外腔选频的方法来控制偏振的方案,分析计算后得出外腔腔长大约为0.45mm。     

?500 mm阵列透镜波前采样器的研制

设计加工了一个由484块单透镜组成的大口径阵列透镜,并设计了一套光束波前采样及测量实验系统。在实验过程中,合理匹配了阵列透镜波前采样器、CCD、成像屏和图像采集处理各系统参数,并讨论了该系统的动态范围和采样精度。利用平行光标定了该系统,且测量了大口径波前的像差,测量值与理论值相吻合。实验证明了阵列透镜波前采样器用于波前采样的技术可行性。     

Magnesium-Based Clusters as Building Blocks of Electrolytes in Lithium-Ion Batteries

Superhalogens, owing to their large electron affinity (EA, exceeding those of any halogen atom), play an essential role in physical chemistry as well as new material design. They have applications in hydrogen storage and lithium-ion batteries. Owing to the unique geometries and electronic features of magnesium-based clusters, their potential to form a new class of lithium salts has been investigated here theoretically. The idea is assessed by conducting ab initio computations on Li⁺/Mg_nF_2n+1-2mO_m⁻ compounds (n=2, 3; m=0-3) and analyzing their performance as potential Li-ion battery electrolytes. The Mg₃F₇⁻ cluster, with large electron binding energy (EA of 7.93 eV), has been proven to serve as a building block for lithium salts. It is shown that, apart from high electronic stability, the new superhalogen-based electrolytes exhibit a set of desirable properties, including a large band gap, high electrolyte stability window, easy mobility of the Li⁺, and favorable insensitivity to water.     

Free energy in vertically aligned liquid crystal mode

Vertical alignment (VA) is a widely applied operation mode for liquid crystal displays. To achieve optimum brightness, the electrode of VA is often patterned with fish-bone fine slits to generate fringe field, so the negative liquid crystal aligns along the fine slits when the electric field is applied. VA is usually simply modelled by the bend geometry along the cell gap. However, defects, domain boundaries and periodical splay induced by the fine slits also exist in real pixels and disturb the liquid crystal alignment. Polymer-stabilised VA test cells with various fine slit pitches which lead to various strength of fringe field were fabricated to observe the deformation of liquid crystal. Then the models of liquid crystal deformation nearby the defects and in the fine slit area were proposed to calculate the electromagnetic (f_EM) and elastic free energy (f_elastic). The results show that the key factor to regulate f_EM and f_elastic is the pitch of the fine slits, and the optimum liquid crystal alignment is obtained when f_EM and f_elastic are equal. The models are useful for further investigation on the dynamics of liquid crystal alignment and applications in industrial products.     

Cd1−xZnxTe: Growth and characterization of crystals for X-ray and gamma-ray detectors

The choice a suitable crystal growth method and a reasonable x value is of profound importance in the preparation of high quality Cd_1−xZn_xTe crystals for x-ray and gamma-ray detectors. The present paper reviews the evolution and development of Cd_1−xZn_xTe crystal growth for x-ray and gamma-ray detectors. At the same time, emphasis is put upon finding the relationship between the x value and the quality of the Cd_1−xZn_xTe. Three sets of Cd_1−xZn_xTe ingots with different x values, specifically 0.10, 0.15, and 0.20 were grown by the vertical Bridgman method (VBM) and characterized. Their x specification was then correlated with their dislocation densities, Te precipitates, inclusions, IR transmission, resistivities, and impurity concentrations, respectively. It was found that VBM Cd_0.85Zn_0.15Te as grown in this paper possessed the best choice of qualities with respect to defects and impurities.     

Localized electron traps on extended molecular surfaces

We have previously alluded to the fact that concentrated charge pockets can form on molecular surfaces that can act to stabilize excess electrons. These charge pockets are formed from systems, which posses a network of hydrogen bonded OH groups on one side of the surface and hydrogen atoms on the opposite side of the molecular surface. In this work, we have increased the size of our recently reported molecular surfaces (Jalbout and Adamowicz, Mol Phys, 2006, 19, 3101) while keeping the number of OH groups constant, to investigate localized charge concentration on extended frameworks. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2008     

Can Fluorinated Molecular Cages Be Utilized as Building Blocks of Hyperhalogens?

Based on the density functional theory for exchange‐correlation potential, fluorocarbon molecular cages are investigated as building blocks of hyperhalogens. By utilizing C₈F₇ as a ligand, a series of hyperhalogen anions, that is, M(C₈F₇)₂^? (M=Li, Na, and K) and M(C₈F₇)₃^? (M=Be, Mg, and Ca), are modeled. Calculations show that all the C₈F₇ moieties preserve their geometric and electronic integrity in these anions. These anionic molecules possess larger vertical electron detachment energies (5.11–6.45 eV) than that of C₈F₇^?, verifying their hyperhalogen nature. Moreover, it is also revealed that using larger fluorinated cage C₁₀F₉ as ligands can bring about hyperhalogen anions with larger vertical electron detachment energies. The stability of these studied anions is determined by their large HOMO–LUMO gaps and positive dissociation energies of predetermined possible fragmentation pathways. It is hoped this study will provide an approach for the construction of new types of hyperhalogens and stimulate more research in superatom chemistry.