QtUCP-A program for determining unit-cell parameters in electron diffraction experiments using double-tilt and rotation-tilt holders

A computer program, QtUCP, has been developed based on several well-established algorithms using GCC 4.0 and Qt (R) 4.0 (Open Source Edition) under Debian GNU/Linux 4.0r0. it can determine the unit-cell parameters from an electron diffraction tilt series obtained from both double-tilt and rotation-tilt holders. In this approach, two or more primitive cells of the reciprocal lattice are determined from experimental data, in the meantime, the measurement errors of the tilt angles are checked and minimized. Subsequently, the derived primitive cells are converted into the reduced form and then transformed into the reduced direct primitive cell. Finally all the patterns are indexed and the least-squares refinement is employed to obtain the optimized results of the lattice parameters. Finally, two examples are given to show the application of the program, one is based on the experiment, the other is from the simulation. (C) 2008 Elsevier B.V. All rights reserved.

Computer simulation for effect of Tb3+ on Ca2+ speciation in human plasma

Effect of Tb3+ on Ca2+ speciation in human plasma was studied by means of the computer program of MINTEQA2. When Tb3+ ions are not added into the system, Ca2+ ions mostly distribute in free Ca2+ (74.7%) and the surplus distributes in Ca2+ complexes, such as [CaHCO3](+) (7.9%),[Ca(Lac)](+) (6.4%), CaHPO4 (1.3%), [CaHistidinateThreoninateH(3)](3+) (2.4%), [CaCitrateHistidinateH(2)] (2.3%) and CaCO3 (1.1%). Tb3+ can compete with Ca2+ for inorganic as well as biological ligands. An increase of concentration of Tb3+ in the system results in an increase of content of free Ca2+ and a decrease of contents of Ca2+ complexes.

Numerical simulation of an adaptive optics system with laser propagation in the atmosphere

A comprehensive model of laser propagation in the atmosphere with a complete adaptive optics (AO) system for phase compensation is presented, and a corresponding computer program is compiled. A direct wave-front gradient control method is used to reconstruct the wave-front phase. With the long-exposure Strehl ratio as the evaluation parameter, a numerical simulation of an AO system in a stationary state with the atmospheric propagation of a laser beam was conducted. It was found that for certain conditions the phase screen that describes turbulence in the atmosphere might not be isotropic. Numerical experiments show that the computational results in imaging of lenses by means of the fast Fourier transform (FFT) method agree well with those computed by means of an integration method. However, the computer time required for the FFT method is 1 order of magnitude less than that of the integration method. Phase tailoring of the calculated phase is presented as a means to solve the problem that variance of the calculated residual phase does not correspond to the correction effectiveness of an AO system. It is found for the first time to our knowledge that for a constant delay time of an AO system, when the lateral wind speed exceeds a threshold, the compensation effectiveness of an AO system is better than that of complete phase conjugation. This finding indicates that the better compensation capability of an AO system does not mean better correction effectiveness. (C) 2000 Optical Society of America.

Effects of Noise and Detection Error in a Dynamic Adaptive Optics System

It is well known that noise and detection error can affect the performances of an adaptive optics (AO) system. Effects of noise and detection error on the phase compensation effectiveness in a dynamic AO system are investigated by means of a pure numerical simulation in this paper. A theoretical model for numerically simulating effects of noise and detection error in a static AO system and a corresponding computer program were presented in a previous article. A numerical simulation of effects of noise and detection error is combined with our previous numeral simulation of a dynamic AO system in this paper and a corresponding computer program has been compiled. Effects of detection error, readout noise and photon noise are included and investigated by a numerical simulation for finding the preferred working conditions and the best performances in a practical dynamic AO system. An approximate model is presented as well. Under many practical conditions such approximate model is a good alternative to the more accurate one. A simple algorithm which can be used for reducing the effect of noise is presented as well. When signal to noise ratio is very low, such method can be used to improve the performances of a dynamic AO system.

Electric characteristics of pseudo-spark during breakdown phase

An analysis of the time-dependent resistive voltage and power deposition during the breakdown phase of pseudo-spark is presented. The voltage and current were measured by specially designed low-inductance capacitive voltage divider and current measuring resistor. The measured waveforms of voltage and current are digitized and processed by a computer program to remove the inductive component, so as to obtain resistive voltage and power deposition. The influence of pressure, cathode geometry and charging voltage of storage capacitors on the electrical properties in the breakdown phase are investigated. The results suggest that the breakdown phase of pseudo-spark consists of three stages. The first stage is mainly hollow cathode discharge. In the second stage, field-enhanced thermionic emission takes place, resulting in a fast voltage drop and sharp rise of discharge current. The third stage of discharge depends simply on the parameters of the discharge circuit.

Design of a Self-Adaptive Down-Hole Layered Steam Injector and Its Application

Layered steam injection, widely used in Liaohe Oilfield at Present, is an effective recovery technique to heavy oil reserves. Which makes the steam front-peak push forward uniformly, the amount of steam injection be assigned rationally, and the effect of injection steam be obtained as expected. To maintain a fixed ratio of layered steam injection and solve the problem of nonadjustable hole diameter with the change of layer pressure in the existing injectors, a new method is proposed in this paper to design layered steam injectors based on the dynamic balance theory. According to gas-liquid two-phase flow theory and beat transfer theory, the energy equation and the heat conduction equation in boreholes are developed. By analyzing the energy equilibrium of water-steam passing through the injector hole, we find an expression to describe the relation between the cross-sectional area of injector hole and the layer pressure. With this expression, we provide a new set of calculation methods and write the corresponding computer program to design and calculate the main parameters of a steam injector. The actual measurement data show that the theoretically calculated results are accurate, the software runs reliably, and they provide the design of self-adjustable layered steam injectors with the theoretical foundation.

Design of a Self-Adaptive Down-Hole Layered Steam Injector and Its Application

Layered steam injection, widely used in Liaohe Oilfield at present, is an effective recovery technique to heavy oil reserves. Which makes the steam front-peak push forward uniformly, the amount of steam injection be assigned rationally, and the effect of injection steam be obtained as expected. To maintain a fixed ratio of layered steam injection and solve the problem of nonadjustable hole diameter with the change of layer pressure in the existing injectors, a new method is proposed in this paper to design layered steam injectors based on the dynamic balance theory According to gas-liquid two-phase flow theory and heat transfer theory, the energy equation and the heat conduction equation in boreholes are developed. By analyzing the energy equilibrium of water-steam passing through the injector hole, we find an expression to describe the relation between the cross-sectional area of injector hole and the layer pressure. With this expression, we provide a new set of calculation methods and write the corresponding computer program to design and calculate the main parameters of a steam injector. The actual measurement data show that the theoretically calculated results are accurate, the software runs reliably, and they provide the design of self-adjustable layered steam injectors with the theoretical foundation.

Cone Effect in Astronomical Adaptive Optics System Investigated by a Pure Numerical Simulation

It is well-known that cone effect or focus anisoplanatism is produced by the limited distance of a laser guide star (LGS) which is created within the Earth atmosphere and consequently located at a finite distance from the observer. In this paper, the cone effect of the LGS for different vertical profiles of the refractive index structure constant Cn2 is numerically investigated by using a revised computer program of atmospheric propagation of optical wave and an adaptive optics (AO) system including dynamic control process. According to the practice, the overall tilt for the tilt-correction mirror is obtained from a natural star and the aberrated wavefront for phase correction of the deformable mirror is obtained from a LGS in our numerical simulation. It is surprisingly found that the effect of altitude of the LGS on the AO phase compensation effectiveness by using the commonly-available vertical profiles of Cn2 and the lateral wind speed in the atmosphere is relatively weak, and the cone effect for some Cn2 profiles is even negligible. It is found that the cone effect does not have obvious relationship with the turbulence strength, however, it depends on the vertical distribution profile of Cn 2 apparently. On the other hand, the cone effect depends on the vertical distribution of the lateral wind speed as well. In comparison to a longer wavelength, the cone effect becomes more obvious in the case of a shorter wavelength. In all cases concerned in this paper, an AO system by using a sodium guide star has almost same phase compensation effectiveness as that by using the astronomical target itself as a beacon. Effect of dynamic control process in an AO system on the cone effect is studied in this paper for the first time within our knowledge.

激光光束实时监测与自动准直系统设计

设计了一个激光光斑实时监测与光路自动准直装置,能够实时监测激光光斑并自动准直激光输出方向。基于透镜成像原理,使用CCD探测器获得光斑的二维成像,并根据两点确定一条直线原理和使用压电陶瓷电动调整架实现光路自动准直;监测控制程序采用虚拟仪器开发软件Lab View编写,可以实时监测激光光斑模式与光斑位置抖动情况,并进行反馈控制。经测试,设计装置的调整精度达0.5μrad,反馈控制频率约1 Hz,完全可降低或消除抖动周期在1 s以上的光斑飘移。

磁控溅射不同厚度银膜的微结构及其光学常数

Ag films with different thickness from 8.2nm to 107.2nm were prepared by DC sputtering deposition and analyzed by X-ray diffraction with the help of optimization program on computer. Microstructrue analysis shows that the films are made of fcc-Ag particles. With the increase of thickness, the mean size of Ag particles increases and the interplaner spacing decreases gradually. The optical constants computed by computer program shows that n value decreases quickly with the increasing thickness below 17.5nm and k value changes in reverse, and then go steadily when the thickness is larger than 17.5nm at the wavelength of 550mn.

Automated voltammetric system for shipboard determination of metal speciation in sea water

An automated and semi-intelligent voltammetric system is described for trace metal analysis. The system consists of a voltammeter interfaced with a personal computer, a sample changer, 2 peristaltic pumps, a motor burette and a hanging mercury drop electrode. The system carries out fully automatically approximately 5 metal determinations per hour (including at least 3 repetitive scans and calibration by standard addition) at trace levels encountered in clean sea water. The computer program decides what level of standard addition to use and evaluates the data prior to switching to the next sample. Alternatively, the system can be used to carry out complexing ligand titration with copper whilst recording the labile copper concentration; in this mode up to 8 full titrations are carried out per day. Depth profiles for chromium speciation in the Mediterranean Sea and a profile for copper complexing ligand concentrations in the North Atlantic Ocean measured on board-ship with the system are presented. The chromium speciation was determined using a new method to differentiate between Cr(III) and Cr(VI) utilizing adsorption of Cr(III) on silica particles.

Consensus scoring for enriching near-native structures from protein-protein docking decoys

The identification of near native protein-protein complexes among a set of decoys remains highly challenging. A stategy for improving the success rate of near native detection is to enrich near native docking decoys in a small number of top ranked decoys. Recently, we found that a combination of three scoring functions (energy, conservation, and interface propensity) can predict the location of binding interface regions with reasonable accuracy. Here, these three scoring functions are modified and combined into a consensus scoring function called ENDES for enriching near native docking decoys. We found that all individual scores result in enrichment for the majority of 28 targets in ZDOCK2.3 decoy set and the 22 targets in Benchmark 2.0. Among the three scores, the interface propensity score yields the highest enrichment in both sets of protein complexes. When these scores are combined into the ENDES consensus score, a significant increase in enrichment of near-native structures is found. For example, when 2000 dock decoys are reduced to 200 decoys by ENDES, the fraction of near-native structures in docking decoys increases by a factor of about six in average. ENDES was implemented into a computer program that is available for download at http://sparks.informatics.iupui.edu.

DNA fingerprinting of selected Laminaria (Phaeophyta) gametophytes by RAPD markers

Random amplified polymorphism DNA (RAPD) analysis was applied to germplasm characterization in 33 different selected Laminaria male and female gametophytes. The positional homology of the RAPD analysis using sequence characterized applied region (SCAR) method was successfully conducted. A total of 233 polymorphic loci were obtained from 18 selected primers after screening, of which 27 stable and clear bands were selected to construct a fingerprint map for discrimination of each gametophyte. Seven RAPD markers from five primers were finally determined by a computer program to construct the fingerprint map. Three specific markers closely related with gametophytes were obtained and were converted to gametophytic SCAR markers, the first SCAR marker report on Laminaria germplasm and applicable to cultivars identification. These results demonstrated the feasibility of applying RAPD markers to germplasm characterization in selected Laminaria gametophytes, and can provide a molecular basis for breeding new Laminaria strains. (C) 2004 Elsevier B.V. All rights reserved.

automated test program generation for an industrial optimizing compiler

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