ISICSoo: A class for the calculation of ionization cross sections from ECPSSR and PWBA theory

ISICS, originally a C language program for calculating K-, L- and M-shell ionization and X-ray production cross sections from ECPSSR and PWBA theory, has been reengineered into a C++ language class, named ISICSoo. The new software design enables the use of ISICS functionality in other software systems. The code, originally developed for Microsoft Windows operating systems, has been ported to Linux and Mac OS platforms to facilitate its use in a wider scientific environment. The reengineered software also includes some fixes to the original implementation, which ensure more robust computational results and a review of some physics parameters used in the computation. The paper describes the software design and the modifications to the implementation with respect to the previous version; it also documents the test process and provides some indications about the software performance.Program summaryProgram title: ISICSooCatalogue identifier: AEKN_v1_0Program summary URL: http://cpc.cs.qub.ac.uk/summaries/AEKN_v1_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.: 26 420No. of bytes in distributed program, including test data, etc.: 459 548Distribution format: tar.gzProgramming language: C++Computer: 80486 or higher-level PC or MacOperating system: Any OS with gcc compiler version 4.1 (or newer); tested on Scientific Linux 5 (gcc 4.1.2), Mac OS X 10.6.5 (gcc 4.2.1) and Windows XP (MS Visual C++ 2010 Express)Classification: 16.7Nature 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.Additional comments: This program is a portable version of the program ADDS_v4_0.Reasons for the new version: Capability of using ISICS physics functionality in other software systems; porting the software to other platforms than Microsoft Windows; improved computational robustness and performance.Summary of revisions: Reengineering into a C++ class; several internal modifications to improve correctness and robustness; updated binding energies tabulations; performance improvements.Running time: The running time depends on the selected atomic shell and the number of polynomials used in the Gaussian quadrature integration. The examples provided only take seconds to run.     

Outlier-preserving focus+context visualization in parallel coordinates

Focus+context visualization integrates a visually accentuated representation of selected data items in focus (more details, more opacity, etc.) with a visually deemphasized representation of the rest of the data, i.e., the context. The role of context visualization is to provide an overview of the data for improved user orientation and improved navigation. A good overview comprises the representation of both outliers and trends. Up to now, however, context visualization not really treated outliers sufficiently. In this paper we present a new approach to focus+context visualization in parallel coordinates which is truthful to outliers in the sense that small-scale features are detected before visualization and then treated specially during context visualization. Generally, we present a solution which enables context visualization at several levels of abstraction, both for the representation of outliers and trends. We introduce outlier detection and context generation to parallel coordinates on the basis of a binned data representation. This leads to an output-oriented visualization approach which means that only those parts of the visualization process are executed which actually affect the final rendering. Accordingly, the performance of this solution is much more dependent on the visualization size than on the data size which makes it especially interesting for large datasets. Previous approaches are outperformed, the new solution was successfully applied to datasets with up to 3 million data records and up to 50 dimensions.     

Stable Shapes of Thin Anisotropic Nano-strips

The elastic properties of a thin anisotropic nano-strip are characterized by its intrinsic mean curvature and intrinsic curvature deviator. It is shown that minimization of the elastic energy of the strip including the deviatoric contribution may explain the stability of the observed helical and twisted shapes of inorganic nano-strips (helix A and B).     

Corrected ISICSoo class version

The Coster–Kronig enhancement factor calculation for _M3$M_3$ shell x-ray production cross sections was found to be incorrect in both ISICSoo class (Bati? et al. (2012) [1]) and isics program (Cipolla (2013) [2]). The affected functions of ISICSoo class have been corrected. The resulting X-ray production cross sections are modified by less than 15%, while ionization cross sections are unchanged.     

Non-linear multivariate and multiscale monitoring and signal denoising strategy using Kernel Principal Component Analysis combined with Ensemble Empirical Mode Decomposition method

The article presents a novel non-linear multivariate and multiscale statistical process monitoring and signal denoising method which combines the strengths of the Kernel Principal Component Analysis (KPCA) non-linear multivariate monitoring approach with the benefits of Ensemble Empirical Mode Decomposition (EEMD) to handle multiscale system dynamics. The proposed method which enables us to cope with complex even severe non-linear systems with a wide dynamic range was named the EEMD-based multiscale KPCA (EEMD-MSKPCA). The method is quite general in nature and could be used in different areas for various tasks even without any really deep understanding of the nature of the system under consideration. Its efficiency was first demonstrated by an illustrative example, after which the applicability for the task of bearing fault detection, diagnosis and signal denosing was tested on simulated as well as actual vibration and acoustic emission (AE) signals measured on purpose-built large-size low-speed bearing test stand. The positive results obtained indicate that the proposed EEMD-MSKPCA method provides a promising tool for tackling non-linear multiscale data which present a convolved picture of many events occupying different regions in the time-frequency plane.     

Bio-mechanochemical synthesis of silver nanoparticles with antibacterial activity

By using a bio-mechanochemical approach combining mechanochemistry (ball milling) and green synthesis for the first time, silver nanoparticles (Ag NPs) with antibacterial activity were successfully synthesized. Concretely, eggshell membrane (ESM) or Origanum vulgare L. plant (ORE) and silver nitrate were used as environmentally friendly reducing agent and Ag precursor, respectively. The whole synthesis took 30?min in the former and 45?min in the latter case. The photon cross-correlation measurements have shown finer character of the product in the case of milling with Origanum. UV–Vis measurements have shown the formation of spherical NPs in both samples. TEM study has revealed that both samples are composites of nanosized silver nanoparticles homogenously dispersed within the organic matrices. It has shown that the size and size distribution of the silver nanoparticles is smaller and more uniform in the case of eggshell membrane matrix implying lower silver mobility within this matrix. The antibacterial activity was higher for the silver nanoparticles synthesized with co-milling with Origanum plant than in the case of milling with eggshell membrane.     

Natural convection of micropolar fluid in an enclosure with boundary element method

The contribution deals with numerical simulation of natural convection in micropolar fluids, describing flow of suspensions with rigid and underformable particles with own rotation. The micropolar fluid flow theory is incorporated into the framework of a velocity–vorticity formulation of Navier–Stokes equations. The governing equations are derived in differential and integral form, resulting from the application of a boundary element method (BEM). In integral transformations, the diffusion-convection fundamental solution for flow kinetics, including vorticity transport, heat transport and microrotation transport, is implemented. The natural convection test case is the benchmark case of natural convection in a square cavity, and computations are performed for Rayleigh number values up to 10⁷. The results show, which microrotation of particles in suspension in general decreases overall heat transfer from the heated wall and should not therefore be neglected when computing heat and fluid flow of micropolar fluids.     

Ab‐initio investigation of chemical‐bond formation at the diamond‐like carbon surface

Diamond‐like carbon (DLC) is a promising material for tribology‐based applications. We investigate the susceptibility of the DLC surface to some characteristic molecules that are potentially present in various lubricants by means of ab‐initio calculations. We demonstrate that the strongest bond is formed between the oxygen atoms from the molecule and the metallic dopants present in the DLC. We present the first experimental evidence that proves the theoretical hypothesis. Copyright © 2014 John Wiley & Sons, Ltd.     

User-centred app design for speech sound disorders interventions with tablet computers

Traditional speech and language pathology practice (SLPP) faces challenges delivering effective and timely therapy due to long waiting lists, the need for regular practice outside the clinic and a lack of children’s motivation to engage in persistent practice. Technology has untapped potential to address these issues and improve SLPP. This paper describes the design of a tablet app for delivering technology-enhanced therapy for children with speech sound disorders and investigates the impact of the use of apps on SLPP. The initial design was informed by a nation-wide survey of speech-language pathologists (SLPs). The quantitative analysis disclosed that even though SLPs positively perceive mobile technology, they do not currently fully exploit it in their practice due to a lack of apps in their native language and the limited usefulness of apps in foreign languages. Using a user-centred design process, a multidisciplinary team created three prototypes and a final version of an app that has been tested in real therapeutic sessions during everyday practice and informed by feedback from SLPs and children. The observation analysis is presented based on an adaptation of Koole’s FRAME model. The qualitative findings indicate that SLPs identify mobile apps as enabling greater mobility, allowing new therapeutic approaches, creating possibilities for practice outside the therapeutic setting and increasing children’s motivation, supporting greater persistence to practise in the context of the therapy.