Three-dimensional interactive Molecular Dynamics program for the study of defect dynamics in crystals

The study of crystal defects and the complex processes underlying their formation and time evolution has motivated the development of the program ALINE for interactive molecular dynamics experiments. This program couples a molecular dynamics code to a Graphical User Interface and runs on a UNIX-X11 Window System platform with the MOTIF library, which is contained in many standard Linux releases. ALINE is written in C, thus giving the user the possibility to modify the source code, and, at the same time, provides an effective and user-friendly framework for numerical experiments, in which the main parameters can be interactively varied and the system visualized in various ways. We illustrate the main features of the program through some examples of detection and dynamical tracking of point-defects, linear defects, and planar defects, such as stacking faults in lattice-mismatched heterostructures.

Program summary

Title of program:ALINECatalogue identifier:ADYJ_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADYJ_v1_0Program obtainable from: CPC Program Library, Queen University of Belfast, N. IrelandComputer for which the program is designed and others on which it has been tested: Computers:DEC ALPHA 300, Intel i386 compatible computers, G4 Apple ComputersInstallations:Laboratory of Computational Engineering, Helsinki University of Technology, Helsinki, FinlandOperating systems under which the program has been tested:True64 UNIX, Linux-i386, Mac OS X 10.3 and 10.4Programming language used:Standard C and MOTIF librariesMemory required to execute with typical data:6 Mbytes but may be larger depending on the system sizeNo. of lines in distributed program, including test data, etc.:16 901No. of bytes in distributed program, including test data, etc.:449 559Distribution format:tar.gzNature of physical problem:Some phenomena involving defects take place inside three-dimensional crystals at times which can be hardly predicted. For this reason they are difficult to detect and track even within numerical experiments, especially when one is interested in studying their dynamical properties and time evolution. Furthermore, traditional simulation methods require the storage of a huge amount of data which in turn may imply a long work for their analysis.Method of solution:Simplifications of the simulation work described above strongly depend also on the computer performance. It has now become possible to realize some of such simplifications thanks to the real possibility of using interactive programs. The solution proposed here is based on the development of an interactive graphical simulation program both for avoiding large storage of data and the subsequent elaboration and analysis as well as for visualizing and tracking many phenomena inside three-dimensional samples. However, the full computational power of traditional simulation programs may not be available in general in programs with graphical user interfaces, due to their interactive nature. Nevertheless interactive programs can still be very useful for detecting processes difficult to visualize, restricting the range or making a fine tuning of the parameters, and tailoring the faster programs toward precise targets.Restrictions on the complexity of the problem:The restrictions on the applicability of the program are related to the computer resources available. The graphical interface and interactivity demand computational resources that depend on the particular numerical simulation to be performed. To preserve a balance between speed and resources, the choice of the number of atoms to be simulated is critical. With an average current computer, simulations of systems with more than 10⁵ atoms may not be easily feasible on an interactive scheme. Another restriction is related to the fact that the program was originally designed to simulate systems in the solid phase, so that problems in the simulation may occur if some particular physical quantities are computed beyond the melting point.Typical running time:It depends on the machine architecture, system size, and user needs.Unusual features of the program:In the program, besides the window in which the system is represented in real space, an additional graphical window presenting the real time distribution histogram for different physical variables (such as kinetic or potential energy) is included. Such tool is very interesting for making demonstrative numerical experiments for teaching purposes as well as for research, e.g., for detecting and tracking crystal defects. The program includes: an initial condition builder, an interactive display of the simulation, a set of tools which allow the user to filter through different physical quantities the information—either displayed in real time or printed in the output files—and to perform an efficient search of the interesting regions of parameter space.     

Magnetic field effect on electron emission from plasma

The influence of external magnetic field on the significant parameters of electrons from laser induced plasma (LIP) is investigated. A Q-switched Nd:YAG laser (1064 nm, 9-14 ns, 10 mJ, 1.1 MW) is focused on annealed, 4N pure (99.99%) Silver target (2 × 2 × 0.2 cm³) for production of plasma under vacuum ∼10⁻³ torr. Temperature, density and energy measurements for electrons were made by self fabricated Langmuir probe both in the absence and presence of external magnetic field (∼1.2 T) at different positions. The signals are recorded on 200 MHz UTT 2202 digital storage oscilloscope. The results thus obtained reveal decrease in electron temperature, energy and density in presence of external magnetic field. Confinement of plasma is also observed.     

水相环境对239Pu在高庙子膨润土中吸附行为的影响

以高庙子膨润土作为吸附介质,通过静态吸附实验,研究了高庙子膨润土在不同水相环境中对核素²³⁹Pu的吸附行为。探讨了接触时间、水相pH值、离子种类以及离子浓度等因素对吸附行为的影响。研究结果表明：高庙子膨润土对钚具有很强的吸附能力,吸附率达到99%以上,且吸附速率较快,4 d即可达到吸附平衡。随着水相pH值增大,膨润土对钚的吸附能力逐渐增强。水相中CO₃^2-、Fe³⁺和Ca²⁺对钚吸附有较强抑制作用,并且当离子浓度小于0.02mol/L时,随着浓度的增大,分配系数K_d值逐渐减小;当离子浓度大于0.02mol/L时,分配系数K_d值基本趋于稳定。     

颗粒计数仪在油田回注水中的应用

介绍了Multisizer3库尔特计数仪的原理、使用方法,研究了电解液、Kd值等因素对测定颗粒粒径的影响,运用多管交叠技术扩展了单管测量范围,样品的重复性测试取得了满意的效果.     

阴离子交换法分离铪(IV)中锆(IV)的研究

研究了三种强碱性阴离子交换树脂 (D2 96 7,D2 90 7,2 0 1 7)在盐酸、硫酸、硝酸体系中对锆和铪的吸附行为。讨论了在不同浓度的盐酸或硫酸介质中 ,前述三种树脂对锆和铪吸附的最佳条件。结果表明 ,在盐酸或硫酸介质中 ,阴离子交换树脂对锆和铪络阴离子有明显的吸附作用 ,而在硝酸中基本上无吸附。且D2 96 7型树脂对锆和铪吸附效果最好 ,吸附率最高 ,实用性好。利用锆和铪在不同浓度盐酸或硫酸中吸附能力的较大差异 ,可望做到锆和铪的成功分离。     

Using MERIS full resolution data to monitor coastal waters — A case study from Himmerfjärden, a fjord-like bay in the northwestern Baltic Sea

In this paper we investigate if MERIS full resolution (FR) data (300 m) is sufficient to monitor changes in optical constituents in Himmerfjärden, a fjord-like, north–south facing bay of about 30 km length and 4 km width. The MERIS FR products were derived using a coastal processor (FUB Case-2 Plug-In). We also compared the performance between FUB and standard processor (MEGS 7.4), using reduced resolution (RR) data (1 km resolution) from the open Baltic Sea, and compared the products to sea-truthing data. The optical variables measured for sea-truthing were chlorophyll, suspended particulate matter (SPM), as well as coloured dissolved organic matter (CDOM, also termed yellow substances), and the spectral diffuse attenuation coefficient, K_d(490). The comparison of the RR data to the sea-truthing data showed that, in the open Baltic Sea, the MERIS standard processor overestimated chlorophyll by about 59%, and SPM by about 28%, and underestimated yellow substance by about 81%, whereas the FUB processor underestimated SPM by about 60%, CDOM by about 78%, and chlorophyll a by about 56%. The FUB processor showed a relatively high precision for all optical components (standard deviation: 6–18%), whereas the precision for the MEGS 7.4 was rather low (standard deviation: 43–73%), except for CDOM (standard deviation: 13%). The analysis of the FR data showed that all FR level 2 water products derived from MERIS followed a polynomial decline in concentration when moving off-shore. The distribution of chlorophyll and SPM was best described by a 2nd order polynomial, and the distribution of CDOM by a 3rd order polynomial, verifying the diffusional model described in Kratzer and Tett [Kratzer, S. and Tett, P. (in press). Using bio-optics to investigate the extent of coastal waters — a Swedish case study. Hydrobiologia.]. A new K_d(490) and Secchi depth algorithm based on MERIS channel 3 (490 nm) and channel 6 (620 nm) each was derived from radiometric sea-truthing data (TACCS, Satlantic). Applying the K_d(490) algorithm to the MERIS FR data over Himmerfjärden, and comparing to sea-truthing data the results showed a strong correlation (r = 0.94). When comparing the FR data to the sea-truthing data CDOM and K_d(490) showed a low accuracy, but a high precision with a rather constant off-set. In summary, one may state that the precision of MERIS data improves by applying the FUB Case-2 processor and the accuracy improves with improved spatial resolution for chlorophyll and SPM. Furthermore, the FUB processor can be used off-the-shelf for open Baltic Sea monitoring, provided one corrects for the respective off-set from sea-truthing data which is most likely caused by an inaccuracy in the atmospheric correction. Additionally, the FR data can be used to derive CDOM, K_d(490) and Secchi depth in Himmmerfjärden if one corrects for the respective off-set. We will need to perform more comparisons between sea-truthing and MERIS FR data before the new K_d(490) algorithm can be made operational, including also scenes from other times of year. In order to provide a level 2 product that can be used reliably by the Baltic Sea user community, our recommendation to ESA is to include the spectral attenuation coefficient as a MERIS standard product.     

用放射性受体结合分析法研究补肾填精中药对老年大鼠脑组织中神经递质受体的影响

用放射性受体结合分析法研究了补肾填精中药对雌、雄性老年大鼠脑组织中神经递质受体的影响。实验表明:雌、雄性老年大鼠大脑皮层组织中α_1和DA(多巴胺)受体的结合容量(R_1)有不同程度降低,补肾填精中药固真冲剂可明显增加老年大鼠大脑皮层组织中α_1和DA受体的R_1值,这一作用被认为可能对脑组织产生延缓衰老的作用。     

Re/99Tcm(CO)3-EPBI与Aβ(1～40)结合能力的测定及生物分布

为发展锝-99m标记的阿尔茨海默病(Alzheimer's disease, AD)早期诊断显像药物,在荧光测定法基础上,建立了体外荧光法测定羰基铼配合物与Aβ_(1～40)淀粉样纤维结合的解离常数K_d的方法.同时,合成了配体2-(1-乙基苯并咪唑)吡啶(EPBI)及其铼的配合物Re(CO)_3Cl(EPBI),测定后者与体外缠结Aβ_(1～40)结合的解离常数Kd;采用直接标记法制备EPBI的[~(99)Tc~m(CO)_3]~+配合物,并研究配合物[~(99)Tc~m (CO)_3]~+-EPBI的理化性质及生物分布.结果表明,Re(CO)_3Cl(EPBI)与Aβ_(1～40)结合的解离常数K_d=13.3 μmol/L;正常小鼠体内生物分布研究表明,化合物[~(99)Tc~m (CO)_3]~+-EPBI的脑初始(2 min内)摄取值为(0.63±0.17)%ID/g(n=3),在脑内清除较快,120 min时,摄取值为(0.27±0.03)%ID/g(n=3).     

A transmission matrix model for ion beam energy deposition in stack detectors

The accurate reconstruction of the energy deposition of finite-divergence wide energy spectrum ion beams in multi-material stack detectors calls for substantial computing resources. A transmission matrix model has been developed that uses statistical information extracted from a series of Monte Carlo simulations to build a fast, accurate and flexible algorithm for computing the energy loss of ions in complex heterogeneous detectors. In particular, the ion range and the broadening of the Bragg peak with increasing ion energy were correctly reproduced by the model.     

橡胶减振器的动静比影响因素

通过实验,首先提出橡胶的拉伸强度、扯断伸长率与减振器的动静比间存在一定的关系。解读胶料的拉伸性能曲线,有助于橡胶减振器胶料配方实验。提出胶料的200 %定伸强度对减振器性能的定性判断,胶料的200 %定伸强度越大,动静比越小。另外,还对胶料的应力-应变曲线进行分析,结果显示该曲线与应变轴间的夹角越大,由该胶料制备的产品动静比越小。阐述了配合剂（主体胶料、炭黑、硫黄用量）对动静比的影响,并通过分析比较应力-应变曲线,判断不同配方胶料阻尼特性、疲劳性能优劣;减振器浸油后会使胶料性能和动静比发生变化,此趋势也可由应力-应变曲线分析得到。