Distorted wave calculations for multiply charged nitrogen and oxygen

Distorted wave calculations have been performed for electron impact excitation for selected transitions in atomic nitrogen and oxygen in various ionization stages. These results are then compared with semiclassical calculations using an angular momentum weighted cutoff. The agreement is found to be particularly good.     

Peculiarities of charged particle motion in an annular channel with electrified walls

The motion of charged particles in a straight hollow dielectric channel with electrified walls is considered in general form. It is shown that the motion of particles in the channel is periodic. In the first approximation, the potential of interaction of particles with the channel walls is harmonic. The relation between the period of oscillations of a particle in the channel and the physical parameters of the channel wall is derived. In a curvilinear channel (e.g., a ring), the resultant potential acquires a new term due to the centrifugal force. The particle in this case performs multiple contactless motion in the ring. At the same time, oscillations of particles in the ring take place. The motion in the ring is accompanied with emission of synchrotron and channeled radiation. If a thin (micrometer) target is introduced into the ring, high-intensity X rays and bremsstrahlung are observed. The directionality of radiation depends on the particle energy.     

Relativistic calculations of electron-impact ionization for highly charged hydrogen-like ions

Electron-impact ionization cross-sections and rate coefficients of the 1s ground state for H-like C, O, Mg, Ar, Fe, Cu, As, Kr, Y, Mo ions with incident electron energies up to 15 times the ionization threshold energy have been systematically calculated by the relativistic distorted-wave Born exchange (DWBE) approximation. The comparison of the result with the experimental data, other theoretical calculations and recommended values shows the very good agreement. The influence from relativistic and the lowest order QED effect in the calculation is discussed. The calculated ionization cross-sections are fitted by empirical formulas. These fits can be readily integrated over a relativistic Maxwellian electron distribution function to obtain rate coefficient for plasma modeling.     

Comparison between various finite-size supercell correction schemes for charged defect calculations

We present a comparison of the most common finite-size supercell correction schemes for charged defects in density functional theory calculations. Considered schemes include those proposed by Makov and Payne (MP), Lany and Zunger (LZ), and Freysoldt, Neugebauer, and Van de Walle (FNV). The role of the potential alignment is also assessed. Supercells of various sizes are considered and the corrected formation energies are compared to the values obtained by extrapolation to large supercells. For defects with localized charge distributions, we generally find that the FNV scheme slightly improves upon the LZ one, while the MP scheme generally overcorrects except for point-charge-like defects. We also encountered more complex situations in which the extrapolated values do not coincide. Inspection of the defect electronic structure indicates that this occurs when the defect Kohn–Sham states are degenerate with band-edge states of the host.     

Space-angle distribution of the reflected charged particles adjusted for spin calculations

The efficiency of the proposed method of solution for the spin-considered highly anisotropic multiple scattering problem is based, following optics, upon the admission that the complete solution of the vectorial transport equation boundary problem is the superposition of the anisotropic and smooth parts, calculated separately. We use a vectorial small angle modification of the spherical harmonics method to evaluate the anisotropic part and the vectorial discrete ordinates method to obtain a smooth one. Some calculation examples for reflected radiation are given.     

On variational thermodynamic calculations for liquid metals

It is demonstrated that a recently described ab initio variational thermodynamic calculation for pure liquid metals can be significantly improved by using the hard-sphere Yukawa model instead of the usual hard-sphere model as the reference system.     

中性及带电钴团簇的密度泛函理论研究

本文采用基于自旋极化的密度泛函理论系统研究了 小尺寸钴团簇的几何结构和电子结构特性。随尺寸的递增,团簇的基态几何结构由一维演变为三维的几何构型。总磁矩随尺寸的增加线性递增,并呈现奇偶交替的现象。从所研究的系统中分离一个Co原子带正电的团簇体系需要的能量相对较大。本文对体系的电子亲和能（EA）以及离化势（IP）也进行了讨论。     

用于石油罐的光纤传感液位测量系统

许多石油化工企业的油品储存罐仍使用着靠人工读数的浮子式液位测量装置，其工作效率低、误差大，而且无法实现自动化控制和管理。针对这种情况，采用先进的光纤传感技术在人工浮子液位计的基础上研制了一种新型的液位测量系统。该系统利用力平衡原理测量液位，利用光纤传感器探测和传输信号，采用自制的光码盘实现光信号的调节。该系统的现场测试结果表明，系统在测量范围为0～1000mm时，测量误差≤±6mm、相对误差＜2％。现场应用表明，该系统的各项性能指标符合生产要求，并且运行稳定，性能可靠。     

NpT-ensemble Monte Carlo calculations for binary liquid mixtures

A Monte Carlo method for the calculation of thermodynamic properties in the isothermal-isobaric ensemble is described. Application is made to the calculation of excess thermodynamic properties (enthalpy, volume and Gibbs free energy) of binary mixtures of Lennard-Jones 12-6 liquids. Comparison is made with the predictions of a number of theories of liquid mixtures; the so-called van der Waals one-fluid model and the variational theory of Mansoori and Leland are both found to give excellent results. The accuracy attainable in estimates of the excess properties is discussed in terms of statistical fluctuations in various calculated quantities and the advantages and disadvantages of the method are examined in relation to calculations by the more familiar constant-volume method.     

基于FPGA的静止电压稳定优化器设计

基于FPGA设计的Buck-Boost型静止电压稳定优化器,直接串联于市电与敏感负荷之间,当供电电压发生电压骤升或骤降时,可快速稳定电压,确保敏感负荷不受影响。采用前端整流装置代替固定储能装置可获取更长的故障穿越时间,采用单同步旋转坐标系软件锁相环(SSRF-SPLL)技术实现电网电压同步,而采用电压双闭环控制技术改善了系统的响应速度。试验结果表明,该装置能快速稳定电压骤升骤降,并能较好的抑制谐波。     

Multi-reference configuration-interaction calculations on multiply charged ions of carbon monosulfide

The potential energy curves for neutrals and multiply charged ions of carbon monosulfide are computed with highly correlated multi-reference configuration interaction wavefunctions.The correlations of inner-shell electrons with the scalar relativistic effects are included in the present computations.The spectroscopic constants,dissociation energies,ionization energies for ground and low-lying excited states together with corresponding electronic configurations of ions are obtained,and a good agreement between the present work and existing experiments is found.No theoretical evidence is found for the adiabatically stable CSq+(q>2) ions according to the present ab initio calculations.The calculated values for 1st-6th ionization energies are 11.25,32.66,64.82,106.25,159.75,and 224.64 eV,respectively.The kinetic energy release data of fragments are provided by the present work for further experimental comparisons.     

油罐光纤传感液位测量系统的研究

采用先进的光纤传感技术在人工浮子液位计的基础上研制了一种新型的液位测量系统。系统利用力平衡原理测量液位,利用光纤传感器探测和传输信号,采用自制的光学编码盘实现光信号的调节。测试结果表明,在0~1000mm测量范围内,测量误差≤±6mm,相对误差<2%。现场应用表明,该系统的各项性能指标符合生产要求,运行稳定,性能可靠。     

低温储罐充液后夹层压力变化规律

低温储罐在充液后内罐因温度下降而冷缩,夹层空间增大,同时夹层温度也将下降,综合作用使夹层真空度升高及绝对压力下降,这对低温容器绝热是有利的。为了计算充液后夹层压力的大小,研究了低温容器充液后内罐冷缩及夹层温度变化情况,给出了夹层压力的计算公式。实例计算表明充液后夹层压力下降显著。     

On capillary motion of a viscoelastic liquid with a charged free surface

The structure of the capillary-relaxation motion spectrum in a liquid with a charged free surface has been investigated taking into account the viscosity relaxation effect. On the basis of numerical analysis of the dispersion equation for the wave motion in a viscoelastic incompressible liquid, it is shown that for a given wave number the range of characteristic relaxation times in which relaxation-type wave motion exists is limited and expands with increasing wave number. The growth rate of instability of the charged liquid surface markedly depends on the characteristic relaxation time and increases with its growth; in liquids with elastic properties, the energy dissipation rate of capillary motion is enhanced. At a surface charge density that is supercritical for the onset of Tonks-Frenkel instability, both purely gravitational waves and waves of a relaxational nature exist.     

基于电源电流和输出电压的模拟电路故障模型研究

基于模拟电路电源电流和输出电压的协同分析,研究了复数域的故障建模方法,提出了一种2D故障模型的数学表达式,该模型为复平面上的一簇圆轨迹。为了扩大故障轨迹之间的距离,在相同测量精度和元件容差条件下提高故障检测率和隔离率,进一步提出了3D复数空间的优化故障模型。两种故障模型都极大简化了测点选择算法和模拟故障状态仿真的复杂度,理论上对模拟电路单故障的覆盖率为100%。基于滤波器电路的实验仿真结果验证了两种故障模型的有效性。     

电压敏感染料di-4-ANEPPS的光谱研究

实验研究了电压敏感染料di-4-ANEPPS在家兔心肌组织中的吸收光谱和荧光光谱特性。结果表明,含染料组织的光吸收普遍大于对照组,在450～550 nm波段吸收谱差异更明显;染料在心室组织中的最大吸收峰为(479.75±0.44) nm。通过测量含染料心脏不同部位的荧光光谱,首次发现心室组织、心房组织和主动脉的最大荧光峰位有一定差异,其相对荧光强度则与染料的分布浓度有关。根据三维和二维荧光光谱分别确定了含染料心房和心室组织的最佳荧光激发波长和荧光测定波长。利用心房和心室组织的静息电位差,在不同波长激发光下测量了染料的荧光光谱移动,确定了光标测量实验的最佳激发光和相应荧光检测波长范围。这些研究结果为心脏光学标测系统的设计提供了理论依据。     

Fragment distribution of thermal decomposition for PS and PET with QMD calculations by considering the excited and charged model molecules

Simulations by a quantum molecular dynamics (QMD) (MD with MO) method were demonstrated on the thermal decomposition of PS and PET polymers using the model molecules at the ground state including excited and positive charged states. For the excited and positive charged model molecules, we adopted CH₃CHC₆H₅CH₃ and CH₃OCOC₆H₄COOCH₃ of PS and PET monomers, respectively at the singlet and triplet states in single excitation, and at (+2) positive charged state by semiempirical AM1 MO method. Geometry and energy optimized results of the excited and positive charged models by MO calculations were used as the initial MD step of QMD calculations. In the QMD calculations, we controlled the total energy of the system using Nosé-Hoover thermostats in the total energy range of 0.69-0.95 eV, and the sampling position data with a time step of 0.5 fs were carried out up to 5000 steps at 60 different initial conditions. The calculated neutral, positive and negative charged fragment distributions of PS and PET models with 0.82 eV energy control were obtained as (93.5, 2.3, and 4.3%), and (87.8, 5.3, and 6.9%) to the total fragments, respectively. The ratios seem to correspond well to the values observed experimentally in SIMS.     

Leading point behavior during the ignition of an annular combustor with liquid n-heptane injectors

Experimental and numerical investigations of ignition in combustors with multiple burners have recently emerged and have provided new insights on the last phase of ignition in gas turbine-like annular geometries where the flame propagates from burner to burner. Previous comparisons between calculations and experiments of light-round in a laboratory scale annular combustion chamber have demonstrated the ability of large-eddy simulation to predict such processes for perfectly premixed conditions and, more recently, for n-heptane spray injection. The present analysis focuses on two additional operating points with liquid n-heptane sprays and the turbulent flame propagation in the two-phase mixture is examined through the behavior of its leading points. The validation of the light-round process is characterized in terms of ignition delays. The detailed analysis of the propagation through the definition of a leading point enables to highlight some key phenomena responsible for the flame behavior, such as the influence of the liquid droplet spray and its vaporization in the chamber. Calculations indicate that the volumetric expansion due to the chemical reaction at the flame induces a strong azimuthal flow in the fresh stream at a distance of several sectors ahead of the flame, which modifies conditions in this region. This creates heterogeneities in the gas composition and wakes on the downstream side of the swirling jets formed by the injectors, with notable effects on the motion of the leading point and on the absolute flame velocity.     

基于焦耳热的光纤布喇格光栅电压传感器研究

设计了一种基于焦耳热的新型光纤布喇格光栅电压传感器以用于小电压的精确监测.实验中通过真空蒸镀法在光栅周围镀上一层金属镍,并将光栅密闭封装在充满气凝胶的铜管中.电压传感通过所镀金属镍层在通电过程中产生的焦耳热引起栅区温度升高,导致光纤光栅反射谱中心波长漂移,从而实现电压与光纤光栅中心波长漂移量的变换.实验表明,封装后的直流电压灵敏度达到520pm/V2,并可用于较低频率的交流传感,且系统结构简单、精度高、易于实现.