Abstract: Spectroscopic techniques combined with chemometrics are a promising tool for analysis of seized drug powders. In this study, the performance of three spectroscopic techniques [Mid-InfraRed (MIR), Raman and Near-InfraRed (NIR)] was compared. In total, 364 seized powders were analyzed and consisted of 276 cocaine powders (with concentrations ranging from 4 to 99 w%) and 88 powders without cocaine. A classification model (using Support Vector Machines [SVM] discriminant analysis) and a quantification model (using SVM regression) were constructed with each spectral dataset in order to discriminate cocaine powders from other powders and quantify cocaine in powders classified as cocaine positive. The performances of the models were compared with gas chromatography coupled with mass spectrometry (GC-MS) and gas chromatography with flame-ionization detection (GC-FID). Different evaluation criteria were used: number of false negatives (FNs), number of false positives (FPs), accuracy, root mean square error of cross-validation (RMSECV) and determination coefficients (R-2). Ten colored powders were excluded from the classification data set due to fluorescence background observed in Raman spectra. For the classification, the best accuracy (99.7%) was obtained with MIR spectra. With Raman and NIR spectra, the accuracy was 99.5% and 98.9%, respectively. For the quantification, the best results were obtained with NIR spectra. The cocaine content was determined with a RMSECV of 3.79% and a R-2 of 0.97. The performance of MIR and Raman to predict cocaine concentrations was lower than NIR, with RMSECV of 6.76% and 6.79%, respectively and both with a R-2 of 0.90. The three spectroscopic techniques can be applied for both classification and quantification of cocaine, but some differences in performance were detected. The best classification was obtained with MIR spectra. For quantification, however, the RMSECV of MIR and Raman was twice as high in comparison with NIR. Spectroscopic techniques combined with chemometrics can reduce the workload for confirmation analysis (e.g., chromatography based) and therefore save time and resources.

Abstract: Imaging of crystalline phase distributions in heterogeneous materials, either plane projected or in virtual cross sections of the object under investigation, can be achieved by scanning X-ray powder diffraction employing X-ray micro beams and X-ray-sensitive area detectors. Software exists to convert the two-dimensional powder diffraction patterns that are recorded by these detectors to one-dimensional diffractograms, which may be analysed by the broad variety of powder diffraction software developed by the crystallography community. However, employing these tools for the construction of crystalline phase distribution maps proves to be very difficult, especially when employing micro-focused X-ray beams, as most diffraction software tools have mainly been developed having structure solution in mind and are not suitable for phase imaging purposes. XRDUA has been developed to facilitate the execution of the complete sequence of data reduction and interpretation steps required to convert large sequences of powder diffraction patterns into a limited set of crystalline phase maps in an integrated fashion.

Abstract: In this paper electrodeposition is used to obtain Cu nanoparticles, as it allows good control over particle size and distribution. These Cu particles were deposited onto a gas diffusion electrode which increased the resulting surface area. Prior to deposition, the surface was pre-treated with NaOH, HNO3, MQ and TX100 to investigate the influence on the electrodeposition of Cu on the gas diffusion electrode (GDE). When using HNO3, the smallest particles with the most homogeneous distribution and high particle roughness were obtained. Once the optimal substrate was determined, we further demonstrated that by altering the electrodeposition parameters, the particle size and density could be tuned. On the one hand, increasing the nucleation potential led to a higher particle density resulting in smaller particles because of an increased competition between particles. Finally, the Cu particle size increased when applying a greater growth charge and growth potential. This fundamental study thus opens up a path towards the synthesis of supported Cu materials with increased surface areas, which is interesting from a catalytic point of view. Larger surface areas are generally correlated with a better catalyst performance and thus higher product yields. This research can contributed in obtaining new insides into the deposition of metallic nanoparticles on rough surfaces. [GRAPHICS] .

Abstract: Shape memory alloys inherit their macroscopic properties from their mesoscale microstructure originated from the martensitic phase transformation. In a cubic to orthorhombic transition, a single variant of martensite can have a compatible (exact) interface with the austenite for some special lattice parameters in contrast to conventional austenite/twinned martensite interface with a transition layer. Experimentally, the phase compatibility results in a dramatic drop in thermal hysteresis and gives rise to very stable functional properties over cycling. Here, we investigate the microstructures observed in Ti50Ni50-xPdx alloys that undergo a cubic to orthorhombic martensitic transformation using a three-dimensional phase field approach. We will show that the simulation results are in very good agreement with transmission electron microscopy observations. However, the understanding of the drop in thermal hysteresis requires the coupling of phase transformation with plastic activity. We will discuss this point within the framework of thermoelasticity, which is a generic feature of the martensitic transformation. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4712629]

Abstract: We present the results of our study on p-type dopability of bixbyite V2O3 using the Heyd, Scuseria, and Ernzerhof hybrid functional (HSE06) within the density functional theory (DFT) formalism. We study vanadium and oxygen vacancies as intrinsic defects and substitutional Mg, Sc, and Y as extrinsic defects. We find that Mg substituting V acts as a shallow acceptor, and that oxygen vacancies are electrically neutral. Hence, we predict Mg-doped V2O3 to be a p-type conductor. Our results also show that vanadium vacancies are relatively shallow, with a binding energy of 0.14 eV, so that they might also lead to p-type conductivity.

Abstract: The ground states of a few electrons confined in two vertically coupled quantum rings in the presence of an external magnetic field are studied systematically within the current spin-density functional theory. Electron-electron interactions combined with inter-ring tunneling affect the electronic structure and the persistent current. For small values of the external magnetic field, we recover the zero magnetic field molecular quantum ring ground state configurations. Increasing the magnetic field many angular momentum, spin, and isospin transitions are predicted to occur in the ground state. We show that these transitions follow certain rules, which are governed by the parity of the number of electrons, the single-particle picture, Hunds rules, and many-body effects.

Abstract: In this study we investigate the effect of device topology on the ballistic current in n-channel metal-oxide-semiconductor field-effect transistors. Comparison of the nanoscale planar and double-gate devices reveals that, down to a certain thickness of the double gate film, the ballistic current flowing in the double gate device is twice as large compared to its planar counterpart. On the other hand, further thinning of the film beyond this threshold is found to change noticeably the confinement and transport characteristics, which are strongly depending on the film material and the surface orientation. For double gate Ge and Si devices there exists a critical film thickness below which the transverse gate field is no longer effectively screened by the inversion layer electron gas and mutual inversion of the two gates is turned on. In the case of GaAs and other similar IIIV compounds, a decrease in the film thickness may drastically change the occupation of the L-valleys and therefore amend the transport properties. The simulation results show that, in both cases, the ballistic current and the transconductance are considerably enhanced.

Abstract: The effect of gas heating in laboratory sputter magnetrons is investigated by means of numerical modeling. The model is two-dimensional in the coordinate space and three-dimensional in the velocity space based on the particle-in-cellMonte Carlo collisions technique. It is expanded in a way that allows the inclusion of the neutral plasma particles (fast gas atoms and sputtered atoms), which makes it possible to calculate the gas temperature and its influence on the discharge behavior in a completely self-consistent way. The results of the model are compared to experimental measurements and to other existing simulation results. The results show that gas heating is pressure dependent (rising with the increase in the gas pressure) and should be taken into consideration at pressures above 10 mTorr.

Abstract: According to theory, x-ray magnetic circular dichroism in a synchrotron is equivalent to energy loss magnetic chiral dichroism (EMCD) in a transmission electron microscope (TEM). After a synopsis of the development of EMCD, the theoretical background is reviewed and recent results are presented, focusing on the study of magnetic nanoparticles for ferrofluids and Heusler alloys for spintronic devices. Simulated maps of the dichroic strength as a function of atom position in the crystal allow evaluating the influence of specimen thickness and sample tilt on the experimental EMCD signal. Finally, the possibility of direct observation of chiral electronic transitions with atomic resolution in a TEM is discussed.