Recoil spectrometry: Ion accelerator based elemental characterisation of surface layers

Recoil Spectrometry covers a group of techniques that are very similar to the well known Rutherford backscattering Spectrometry technique, but with the important difference that one measures the recoiling target atom rather than the projectile ion. This makes it possible to determine both the identity of the recoil and its depth of origin from its energy and velocity, using a suitable detector system. The incident ion is typically high-energy (30–100MeV)³⁵C1,⁸¹Br or¹²⁷I. Low concentrations of light elements such as C, O and N can be profiled in a heavy matrix such as Fe or GaAs. Here we present an overview of mass and energy dispersive recoil Spectrometry and illustrate its successful use in some typical applications.     

Gaussian basis sets for the fourth-row main group elements,In–Xe

Gaussian basis sets, consisting of 15 s-type, 11 p-type, and 6 d-type functions, for the fourth-row main group elements, In-Xe, are presented. In order to compare these basis sets with larger ones, calculations have been performed in I₂ and TeO₂.     

Multiple polypeptide forms observed in two-dimensional gels of Methylococcus capsulatus (Bath) polypeptides are generated during the separation procedure

We have examined two-dimensional electrophoresis (2-DE) gel maps of polypeptides from the Gram-negative bacterium Methylococcus capsulatus (Bath) and found the same widespread trains of spots as often reported in 2-DE gels of polypeptides of other Gram-negative bacteria. Some of the trains of polypeptides, both from the outer membrane and soluble protein fraction, were shown to be generated during the separation procedure of 2-DE, and not by covalent post-translational modifications. The trains were found to be regenerated when rerunning individual polypeptide spots. The polypeptides analysed giving this type of trains were all found to be classified as stable polypeptides according to the instability index of Guruprasad et al. (Protein Eng. 1990, 4, 155-161). The phenomenon most likely reflects conformational equilibria of polypeptides arising from the experimental conditions used, and is a clear drawback of the standard 2-DE procedure, making the gel picture unnecessarily complex to analyse.     

The performance of density functional theory for LnF (Ln=Nd,Eu, Gd,Yb) and YbH

Different density functional theory (DFT) functionals have been evaluated by studying geometries and bond strengths of YbH, YbF, EuF, GdF, and NdF and compared with accurate CCSD(T) results and, when available, experiment. The agreement between the CCSD(T) results and experiment, when available, is good. The agreement is also good between bond strengths calculated at the DFT level using relativistic effective core potentials and the CCSD(T) results. However, the all-electron ADF calculations systematically overestimate binding energies. The geometries obtained by both the all-electron and the effective-core-potential-based DFT calculations are generally in good agreement with the CCSD(T) results.Contribution to the Björn Roos Honorary Issue     

Corrected Debye-Hückel analysis of surface complexation; III. Spherical particle charging including ion condensation

Statistical mechanics has been used to derive a model for the charging of a spherical particle in a salt solution to complement our experimental studies and gain a deeper understanding of the processes involved in surface complexation. Our chosen model goes beyond the equilibrium constants and the Gouy-Chapmann theory currently used in surface complexation models. The proton adsorption is taken to occur at a harmonic potential well on the surface characterized by a frequency v and a well depth u(0). Outside the particle surface there is a capacitor layer of width w(c) which is impenetrable to the salt ions. The diffuse screening of the charged particle is described by a corrected Debye-Hückel analysis accounting for ion size in the ion-ion interactions. To account also for nonlinear electrostatic response a layer of condensed counterions has been introduced. The criterion for the onset of ion condensation is that the electrostatic field exceeds a linear response criterion. Ion size effects are accounted for in terms of hole-corrected electrostatic energies and excluded volume. The model has been applied to titrated surface charge data on goethite (alpha-FeOOH) at various background concentrations and good agreement between the experimental data and the model was obtained. Both the size of the screening ions and the central particle size were shown to be of importance for the surface charge.     

Influence of staff number and internal constellation on surgical site infection in an operating room

Prediction of bacteria-carrying particle （BCP） dispersion and particle distribution released from staffmem- bers in an operating room （OR） is very important for creating and sustaining a safe indoor environment. Postoperative wound infections cause significant morbidity and mortality, and contribute to increased hospitalization time. Increasing the number of personnel within the OR disrupts the ventilation airflow pattern and causes enhanced contamination risk in the area of an open wound. Whether the amount of staffwithin the OR influences the BCP distribution in the surgical zone has rarely been investigated. This study was conducted to explore the influence of the number of personnel in the OR on the airflow field and the BCP distribution. This was performed by applying a numerical calculation to map the airflow field and Lagrangian particle tracking （LPT） for the BCP phase. The results are reported both for active sampling and passive monitoring approaches. Not surprisingly, a growing trend in the BCP concentration （cfu/ms） was observed as the amount of staff in the OR increased. Passive sampling shows unpredictable results due to the sedimentation rate, especially for small particles （5-10 i~m）. Risk factors for surgical site infections （SSls） must be well understood to develop more effective prevention programs.     

Adamantyl Side Chains as Anti-Aggregating Moieties in Dyes for Dye-Sensitized Solar Cells

Designing and evaluating novel dye concepts is crucial for the development of the field of dye-sensitized solar cells (DSSCs). In our recent report, the novel concept of tethering the anti-aggregation additive chenodeoxycholic acid (CDCA) to dyes for DSSC was introduced. Based on the performance improvements seen for this modification, the aim of this study is to see if a simplified anti-aggregation unit could achieve similar results. The following study reports the synthesis and photovoltaic characterization of two novel dyes decorated with the steric ethyladamantyl moiety on the π-spacer, and on the triarylamine donor. This modification is demonstrated to be successful in increasing the photovoltages in devices employing copper-based electrolytes compared to the non-modified reference dye. The best photovoltaic performance is achieved by a device prepared with the adamantyl decorated donor dye and CDCA, this device achieves a power conversion efficiency of 6.1 % (Short-circuit current=8.3 mA cm⁻², Open-circuit voltage=1054 mV, Fill factor=0.69). The improved photovoltaic performance seen for the adamantyl decorated donor demonstrate the potential of ethyladamantyl side chains as a tool to ensure surface protection of TiO₂.     

Intraoperative contrast-enhanced MR-imaging as predictor of tissue damage during cryoablation of porcine liver

This study evaluate intraoperative Magnetic Resonance Imaging (MRI) as predictor of tissue damage following cryoablation of porcine liver with and without concomitant hepatic vascular inflow occlusion.Inflow occlusion was used during freezing in 6 of 12 pigs included. The volumes of the procedural ice-balls were estimated from MR images. Immediately after thawing contrast (MnDPDP) enhanced MRI was performed to estimate the volume of the cryolesion. Four days after ablation MRI was repeated of the in-vivo and the ex-vivo liver. Photography was performed of the sliced liver specimens to estimate the volumes of the lesions. The intraoperative volume of the cryolesion as shown by contrast enhanced MRI corresponded well to the ice-ball volume for lesions made without vascular occlusion (difference 0.3 +/- 0.9 cm(3), p = 0.239). For lesions made during occlusion the volume of the intraoperative cryolesion was larger than the corresponding ice-ball (difference 7.5 +/- 3.3 cm(3), p = 0.003). The volume of the cryolesions as estimated from histopathology four days after freezing and contrast enhanced MRI immediately after freezing corresponded well for lesions made with (difference -2.6 +/- 4.5 cm(3), p = 0.110) and without vascular occlusion (difference -0.5 +/- 2.3 cm(3), p = 0.695).Intraoperative MnDPDP-enhanced MRI of the cryolesion is predictive of the tissue damage induced during cryoablation of porcine liver. The procedural ice-ball is not, if induced during inflow occlusion.     

The multivariate N-Component resolution problem with minimum assumptions

The present state of the minimum assumption multivariate component resolution theory is outlined. Some new developments are presented: limiting function domains; the analytical expression for the limiting function; efficient algorithms for defining the FIRPOL and INNPOL hyperpolyhedrons. A very low resolution data set is analyzed.