ISICS2011, an updated version of ISICS: A program for calculation K-, L-, and M-shell cross sections from PWBA and ECPSSR theories using a personal computer

In this new version of ISICS, called ISICS2011, a few omissions and incorrect entries in the built-in file of electron binding energies have been corrected; operational situations leading to un-physical behavior have been identified and flagged.

New version program summary

Program title: ISICS2011Catalogue identifier: ADDS_v5_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADDS_v5_0.htmlProgram obtainable from: CPC Program Library, Queen?s University, Belfast, N. IrelandLicensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.htmlNo. of lines in distributed program, including test data, etc.: 6011No. of bytes in distributed program, including test data, etc.: 130 587Distribution format: tar.gzProgramming language: CComputer: 80486 or higher-level PCsOperating system: WINDOWS XP and all earlier operating systemsClassification: 16.7Catalogue identifier of previous version: ADDS_v4_0Journal reference of previous version: Comput. Phys. Commun. 180 (2009) 1716.Does the new version supersede the previous version?: YesNature of problem: Ionization and X-ray production cross section calculations for ion–atom collisions.Solution method: Numerical integration of form factor using a logarithmic transform and Gaussian quadrature, plus exact integration limits.Reasons for new version: General need for higher precision in output format for projectile energies; some built-in binding energies needed correcting; some anomalous results occur due to faulty read-in data or calculated parameters becoming un-physical; erroneous calculations could result for the L and M shells when restricted K-shell options are inadvertently chosen; to achieve general compatibility with ISICSoo, a companion C++ version that is portable to Linux and MacOS platforms, has been submitted for publication in the CPC Program Library approximately at the same time as this present new standalone version of ISICS [1].Summary of revisions: The format field for projectile energies in the output has been expanded from two to four decimal places in order to distinguish between closely spaced energy values. There were a few entries in the executable binding energy file that needed correcting; K shell of Eu, M shells of Zn, M1 shell of Kr. The corrected values were also entered in the ENERGY.DAT file. In addition, an alternate data file of binding energies is included, called ENERGY_GW.DAT, which is more up-to-date [2]. Likewise, an alternate atomic parameters data file is now included, called FLOURE_JC.DAT, which is more up-to-date [3] fluorescence yields for the K and L shells and Coster–Kronig parameters for the L shell. Both data files can be read in using the -f usage option. To do this, the original energy file should be renamed and saved (e.g., ENERGY_BB.DAT) and the new file (ENERGY_GW.DAT ) should be duplicated as ENERGY.DAT to be read in using the -f option. Similarly for reading in an alternate FLOURE.DAT file. As with previous versions, the user can also simply input different values of any input quantity by invoking the “specify your own parameters” option from the main menu. You can also use this option to simply check the values of the built-in values of the parameters. If it still happens that a zero binding energy for a particular sub-shell is read in, the program will not completely abort, but will calculate results for the other sub-shells while setting the affected sub-shell output to zero. In calculating the Coulomb deflection factor, if the quantity inside the radical sign of the parameter zs becomes zero or negative, to prevent the program from aborting, the PWBA cross sections are still calculated while the ECPSSR cross sections are set to zero. This situation can happen for very low energy collisions, such as were noticed for helium ions on copper at energies of E?11.2 keV. It was observed during the engineering of ISICSoo [1] that erroneous calculations could result for the L- and M-shell cases when restricted K-shell R or HSR scaling options were inappropriately chosen. The program has now been fixed so that these inappropriate options are ignored for the L and M shells. In the previous versions, the usage for inputting a batch data file was incorrectly stated in the Users Manual as -Bxxx; the correct designation is -Fxxx, or alternatively, -Ixxx, as indicated on the usage screen in running the program.A revised Users Manual is also available.Restrictions: The consumed CPU time increases with the atomic shell (K, L, M), but execution is still very fast.Running time: This depends on which shell and the number of different energies to be used in the calculation. The running time is not significantly changed from the previous version.References:

• [1] 

  M. Batic, M.G. Pia, S. Cipolla, Comput. Phys. Commun. (2011), submitted for publication.

• [2] 

  http://www.jlab.org/~gwyn/ebindene.html.

• [3] 

  J. Campbell, At. Data Nucl. Data Tables 85 (2003) 291.

     

Matrix-free methods for laser desorption/ionization mass spectrometry

Matrix assisted laser desorption/ionization (MALDI) is a soft ionization mass spectrometric method that has become a preeminent technique in the analysis of a wide variety of compounds including polymers and proteins. The main drawback of MALDI is that it is difficult to analyze low molecular weight compounds (<1,000 m/z) because the matrix that allows MALDI to work interferes in this mass range. In recent years there has been considerable interest in developing laser desorption/ionization (LDI) techniques for the analysis of small molecules. This review examines the approaches to matrix-free LDI mass spectrometry including desorption/ionization on silicon (DIOS), sol-gels, and carbon-based microstructures. For the purposes of this review matrix-free methods are defined as those that do not require matrix to be mixed with the analyte and therefore does not require co-crystallization. The review will also examine mechanisms of ionization and applications of matrix-free LDI-MS.     

Development and applications of surface-activated chemical ionization

This review regards the recently developed ionization source named surface-activated chemical ionization (SACI) that employs an interaction with a surface placed at low voltage for the activation of the ionization of sample molecules to increase the sensitivity in the analysis of various compounds of biological and clinical interest. These results are due to the strong chemical noise decrease and the increase of ionization efficiency. This ionization source has been employed for the analysis of various compounds of different molecular mass and polarity (addicted and pharmaceutical drugs, amino acids, steroids, peptides, and proteins). The SACI development theoretical mechanism, benefits, disadvantages, applications, and future developments are reported and discussed.     

从接触电荷转移复合物的光谱测定化合物的电离势

分子氧可以作为电子受体与很多有机化合物形成接触电荷转移复合物(CCT),从而在长波处产生新的具有最大吸收峰的CCT光谱。 本文采用比较法测定了醚类、醇类,胺类、烃类等三十多种有机化合物的CCT光谱。推导了从CCT光谱计算有机化合物电离势的经验公式,并由此计算了上述三十多种有机化合物的电离势。     

基于热电离质谱铀系定年与氧同位素对比的古气候研究

为了研究过去全球变化在我国高海拔低纬度地区的变化规律，在高精度、高分辨率热电离质谱铀（TIMS-U）系定年和氧同位素基本原理的基础上，以贵州都匀七星洞一石笋为例，建立了43．63～12．43ka B．P．期间古气候变化的时间序列．石笋δ^18O记录与生长率对比研究表明：此阶段都匀地区经历了暖湿-冷干-暖湿的3个阶段气候演变趋势，反映了受西南季风与东亚季风双重影响的相互作用过程．得出了中国西南地区石笋碳酸盐δ^18O值与其降水及全球变化的对应关系，即：全球变暖→西南地区年降水δ^18O值偏轻→石笋δ^18O值偏负；全球变冷→西南地区年降水δ^18O值偏重→石笋δ^18O值偏正．这既与全球古气候变化波动基本一致，同时也具有地区性的气候特点。     

改进的激光多步共振电离实验技术

描述了一套改进了的利用于激光多步共振电离谱学研究的实验装置和技术.在此技术中,利用加热蒸发的方式产生高温难熔元素的原子流;对激光功率和中性原子流进行实时监测,对测量结果作归一化处理;采用V-F变换器对堆积了的光信号和离子信号作瞬时变换,企图得到堆积的事件个数; CAMAC多道定标获取系统与其联合操作实现原子流强度、共振电离生成的离子数和激光功率等参数的同步获取.通过离线数据分析,能够得到更精确的实验数据.     

冠脉支架表面PLGA涂层制备及其血液相容性研究

采用静电喷涂沉积(electrospray deposition ESD)法在冠脉支架表面制备了PLGA涂层.采用OLYMPUS体式显微镜、原子力显微镜(AFM)观察了涂层宏观表面形貌及三维形貌;通过对涂层支架进行球囊扩张考察了PLGA涂层与支架的结合力;通过血小板粘附实验和动态凝血时间测定研究PLGA涂层的血液相容性.结果表明:ESD法在冠脉支架表面制备PLGA涂层,支架筋拐角处无明显的聚合物胶体缠绕、粘连且涂层表面光滑;PLGA涂层将316L不锈钢基体的微坑覆盖,基体Ra=16.174nm,PLGA涂层Ra=0.149nm,涂层表面粗糙度小;涂层支架撑开后在最大塑性变形位置无涂层撕裂、翘起等缺陷,涂层与支架有良好结合力;PLGA涂层血小板粘附量少,变形小,未引起血小板激活,动态凝血时间长,直到50min未产生凝血,PLGA涂层具有较好的血液相容性.     

元素电离能与元素价电子组态的相关性研究

从结构与物性关系的角度,按元素的价电子组态、核电荷数Z及周期数E定义了价电子组态参数iVe=(bsnsrs bpnprp bdndrd bfnfrf)(z Σj=1i)a／Et(i=1-8)。元素的各级电离能(I1-I8)与其相应iVe值(I1对应于1Ve,I2对应于2Ve,…)通过模型Ii=fiiVewi gi(fi、gi、wi为常数)进行关联。结果表明,价电子组态参数iVe(i=1-8)能以简单的方式突出元素的结构特征,元素的各级电离能与iVe间呈现高度的相关性(r1=0．9858,r2=0．9940,r3=0．9940,r4=0．9917,r5=0．9900,r6=0．9900 r7=0．9900,r8=0．9902),从而揭示了元素的电离能对其价电子组态及核电荷数的依赖关系。     

Electronic energy-density effects in ion tracks of metals

High resolution Auger-electron spectroscopy has been applied to the interaction of swift heavy ions with atomically clean metallic solids. Spectra have been taken for fast projectile electrons and for charge-state equilibrated ions at normal incidence on microcrystalline beryllium samples, Al(1 0 0) single crystals and several metallic glasses (Al₈₇La₇Ni₅Zr₁, Ni₇₈B₁₄Si₈, Co₆₆Si₁₆B₁₂Fe₄Mo₂). From the energy shift and from the Auger-line width we have extracted ion-track potentials and also electron temperatures inside ion tracks. A first determination of the angular distribution of multiple-ionization lines is presented as well.     

Development of a Position Sensitive Neutron Detector with High Efficiency and Energy Resolution for Use at High-Flux Beam Sources

We are developing a high-efficiency neutron detector with 1 cm position resolution and coarse energy resolution for use at high-flux neutron source facilities currently proposed or under construction. The detector concept integrates a segmented ³He ionization chamber with the position sensitive, charged particle collection methods of a MicroMegas detector. Neutron absorption on the helium produces protons and tritons that ionize the fill gas. The charge is amplified in the field region around a wire mesh and subsequently detected in current mode by wire strips mounted on a substrate. One module consisting of a high-voltage plate, a field-shaping high-voltage plate, a grid and wire strips defines a detection region. For 100 % efficiency, detector modules are consecutively placed along the beam axis. Analysis over several regions with alternating wire strip orientation provides a two-dimensional beam profile. By using ³He, a 1/v absorption gas, each axial region captures neutrons of a different energy range, providing an energy-sensitive detection scheme especially useful at continuous beam sources.