Nuclear magnetic resonance investigation of structure and dynamics of some electrolyte solutions

Electrolyte solutions are of importance in a wide range of scientific contexts and as such have attracted considerable theoretical and experimental effort over many years. Nuclear Magnetic resonance provides a precise and versatile tool for investigation of electrolyte solutions, both in water and in organic solvents. Many structural and dynamic properties can be obtained through NMR experiments. The solution of aluminum chloride in water was studied. Different concentrations were taken for investigation. Independence of maximum line shift from concentration and acidity was shown. Six-coordinated structure of solvation shell was confirmed by experiments on 'H and 27A1 nuclei. Diffusion coefficients were studied. The solution of nickel chloride in methanol was studied. Lines, corresponding to coordinated and bulk methanol were found. Four-, five- and six-coordinated structures were found in different temperatures. The line for coordinated -OD group of deuterated methanol was observed on 2H spectrum for the first time. Partial deuteration of CH3 group was detected. Inability to observe coordinated -OH group was explained.

Model-based objects recognition in man-made environments

We describe a model-based objects recognition system which is part of an image interpretation system intended to assist autonomous vehicles navigation. The system is intended to operate in man-made environments. Behavior-based navigation of autonomous vehicles involves the recognition of navigable areas and the potential obstacles. The recognition system integrates color, shape and texture information together with the location of the vanishing point. The recognition process starts from some prior scene knowledge, that is, a generic model of the expected scene and the potential objects. The recognition system constitutes an approach where different low-level vision techniques extract a multitude of image descriptors which are then analyzed using a rule-based reasoning system to interpret the image content. This system has been implemented using CEES, the C++ embedded expert system shell developed in the Systems Engineering and Automatic Control Laboratory (University of Girona) as a specific rule-based problem solving tool. It has been especially conceived for supporting cooperative expert systems, and uses the object oriented programming paradigm

Non-Linear Journal Bearing Model for Analysis of Superharmonic Vibrations of Rotor Systems

A rotating machine usually consists of a rotor and bearings that supports it. The nonidealities in these components may excite vibration of the rotating system. The uncontrolled vibrations may lead to excessive wearing of the components of the rotating machine or reduce the process quality. Vibrations may be harmful even when amplitudes are seemingly low, as is usually the case in superharmonic vibration that takes place below the first critical speed of the rotating machine. Superharmonic vibration is excited when the rotational velocity of the machine is a fraction of the natural frequency of the system. In such a situation, a part of the machine’s rotational energy is transformed into vibration energy. The amount of vibration energy should be minimised in the design of rotating machines. The superharmonic vibration phenomena can be studied by analysing the coupled rotor-bearing system employing a multibody simulation approach. This research is focused on the modelling of hydrodynamic journal bearings and rotorbearing systems supported by journal bearings. In particular, the non-idealities affecting the rotor-bearing system and their effect on the superharmonic vibration of the rotating system are analysed. A comparison of computationally efficient journal bearing models is carried out in order to validate one model for further development. The selected bearing model is improved in order to take the waviness of the shaft journal into account. The improved model is implemented and analyzed in a multibody simulation code. A rotor-bearing system that consists of a flexible tube roll, two journal bearings and a supporting structure is analysed employing the multibody simulation technique. The modelled non-idealities are the shell thickness variation in the tube roll and the waviness of the shaft journal in the bearing assembly. Both modelled non-idealities may cause subharmonic resonance in the system. In multibody simulation, the coupled effect of the non-idealities can be captured in the analysis. Additionally one non-ideality is presented that does not excite the vibrations itself but affects the response of the rotorbearing system, namely the waviness of the bearing bushing which is the non-rotating part of the bearing system. The modelled system is verified with measurements performed on a test rig. In the measurements the waviness of bearing bushing was not measured and therefore it’s affect on the response was not verified. In conclusion, the selected modelling approach is an appropriate method when analysing the response of the rotor-bearing system. When comparing the simulated results to the measured ones, the overall agreement between the results is concluded to be good.

Monte Carlo simulation of x-ray emission by kilovolt electron bombardment

A physical model for the simulation of x-ray emission spectra from samples irradiated with kilovolt electron beams is proposed. Inner shell ionization by electron impact is described by means of total cross sections evaluated from an optical-data model. A double differential cross section is proposed for bremsstrahlung emission, which reproduces the radiative stopping powers derived from the partial wave calculations of Kissel, Quarles and Pratt [At. Data Nucl. Data Tables 28, 381 (1983)]. These ionization and radiative cross sections have been introduced into a general-purpose Monte Carlo code, which performs simulation of coupled electron and photon transport for arbitrary materials. To improve the efficiency of the simulation, interaction forcing, a variance reduction technique, has been applied for both ionizing collisions and radiative events. The reliability of simulated x-ray spectra is analyzed by comparing simulation results with electron probe measurements.

Monte Carlo simulation of x-ray spectra generated by kilo-electron-volt electrons

We present a general algorithm for the simulation of x-ray spectra emitted from targets of arbitrary composition bombarded with kilovolt electron beams. Electron and photon transport is simulated by means of the general-purpose Monte Carlo code PENELOPE, using the standard, detailed simulation scheme. Bremsstrahlung emission is described by using a recently proposed algorithm, in which the energy of emitted photons is sampled from numerical cross-section tables, while the angular distribution of the photons is represented by an analytical expression with parameters determined by fitting benchmark shape functions obtained from partial-wave calculations. Ionization of K and L shells by electron impact is accounted for by means of ionization cross sections calculated from the distorted-wave Born approximation. The relaxation of the excited atoms following the ionization of an inner shell, which proceeds through emission of characteristic x rays and Auger electrons, is simulated until all vacancies have migrated to M and outer shells. For comparison, measurements of x-ray emission spectra generated by 20 keV electrons impinging normally on multiple bulk targets of pure elements, which span the periodic system, have been performed using an electron microprobe. Simulation results are shown to be in close agreement with these measurements.

Influence of the single-particle structure on the nuclear surface and the neutron skin

We analyze the influence of the single-particle structure on the neutron density distribution and the neutron skin in Ca, Ni, Zr, Sn, and Pb isotopes. The nucleon density distributions are calculated in the Hartree-Fock+BCS approach with the SLy4 Skyrme force. A close correlation is found between the quantum numbers of the valence neutrons and the changes in the position and the diffuseness of the nuclear surface, which in turn affect the neutron skin thickness. Neutrons in the valence orbitals with low principal quantum number and high angular momentum mainly displace the position of the neutron surface outwards, while neutrons with high principal quantum number and low angular momentum basically increase the diffuseness of the neutron surface. The impact of the valence shell neutrons on the tail of the neutron density distribution is discussed.

Design and production of protein nanostructures for biomolecular detection

Particulate nanostructures are increasingly used for analytical purposes. Such particles are often generated by chemical synthesis from non-renewable raw materials. Generation of uniform nanoscale particles is challenging and particle surfaces must be modified to make the particles biocompatible and water-soluble. Usually nanoparticles are functionalized with binding molecules (e.g., antibodies or their fragments) and a label substance (if needed). Overall, producing nanoparticles for use in bioaffinity assays is a multistep process requiring several manufacturing and purification steps. This study describes a biological method of generating functionalized protein-based nanoparticles with specific binding activity on the particle surface and label activity inside the particles. Traditional chemical bioconjugation of the particle and specific binding molecules is replaced with genetic fusion of the binding molecule gene and particle backbone gene. The entity of the particle shell and binding moieties are synthesized from generic raw materials by bacteria, and fermentation is combined with a simple purification method based on inclusion bodies. The label activity is introduced during the purification. The process results in particles that are ready-to-use as reagents in bioaffinity. Apoferritin was used as particle body and the system was demonstrated using three different binding moieties: a small protein, a peptide and a single chain Fv antibody fragment that represents a complex protein including disulfide bridge.If needed, Eu3+ was used as label substance. The results showed that production system resulted in pure protein preparations, and the particles were of homogeneous size when visualized with transmission electron microscopy. Passively introduced label was stably associated with the particles, and binding molecules genetically fused to the particle specifically bound target molecules. Functionality of the particles in bioaffinity assays were successfully demonstrated with two types of assays; as labels and in particle-enhanced agglutination assay. This biological production procedure features many advantages that make the process especially suited for applications that have frequent and recurring requirements for homogeneous functional particles. The production process of ready, functional and watersoluble particles follows principles of “green chemistry”, is upscalable, fast and cost-effective.

Intensities of 4f-4f transitions in glass materials

In this article we review some of the basic aspects of rare earth spectroscopy applied to vitreous materials. The characteristics of the intra-atomic free ion and ligand field interactions, as well as the formalisms of the forced electric dipole and dynamic coupling mechanisms of 4f-4f intensities, are outlined. The contribution of the later mechanism to the 4f-4f intensities is critically discussed, a point that has been commonly overlooked in the literature of rare earth doped glasses. The observed correlation between the empirical intensity parameter W2 and the covalence of the ion first coordination shell is discussed accordingly to the theoretical predictions.

Decomposição catalítica da hidrazina sobre irídio suportado em compósitos à base de nanofibras de carbono para propulsão espacial: testes em condições reais

The aim of this work is to present the catalytic performance of iridium supported on carbon nanofibers with macroscopic shaping in a 2 N hydrazine microthruster placed inside a vacuum chamber in order to reproduce real-life conditions. The performances obtained are compared to those of the commercial catalyst Shell 405. The carbon-nanofiber based catalyst showed better performance than the commercial catalyst from the standpoint of activity due to its texture and its thermal conductivity.

On the interplay between Q^2 and t dependence in exclusive diffractive production of real photons and vector mesons in ep collisions

We show how the familiar phenomenological way of combining the Q2 (photon virtuality) and t (squared momentum transfer) dependences of the scattering amplitude in Deeply Virtual Compton Scattering (DVCS) [1, 2] and Vector Meson Production (VMP) [2] processes can be understood in an off-mass-shell generalization of dual amplitudes with Mandelstam analyticity [3]. By comparing different approaches, we managed also to constrain the numerical values of the free parameters.

Morphological and Magnetic Properties of Superparamagnetic Carbon-Coated Fe Nanoparticles Produced by Arc Discharge.

Spherical carbon coated iron particles of nanometric diameter in the 5-10 nm range have been produced by arc discharge at near-atmospheric pressure conditions (using 5-8·10 4 Pa of He). The particles exhibit a crystalline dense iron core with an average diameter 7.4 ± 2.0 nm surrounded by a sealed carbon shell, shown by transmission electron microscopy (TEM), selected-area diffrac- tion (SAED), energy-dispersive X-ray analysis (STEM-EDX) and electron energy loss spectroscopy (EELS). The SAED, EDX and EELS results indicate a lack of traces of core oxidized phases showing an efficient protection role of the carbon shell. The magnetic properties of the nanoparticles have been investigated in the 5-300 K temperature range using a superconducting quantum interference device (SQUID). The results reveal a superparamagnetic behaviour with an average monodomain diameter of 7.6 nm of the nanoparticles. The zero field cooled and field cooled (ZFC-FC)magnetization curves show a blocking temperature (TB)at room temperature very suitable for biomedical applications (drug delivery, magnetic resonance imaging-MRI-, hyperthermia).

Finite-temperature T matrix in a real-time formalism

A generalized off-shell unitarity relation for the two-body scattering T matrix in a many-body medium at finite temperature is derived, through a consistent real-time perturbation expansion by means of Feynman diagrams. We comment on perturbation schemes at finite temperature in connection with an erroneous formulation of the Dyson equation in a paper recently published.

Cohesive Elements for Shells

A cohesive element for shell analysis is presented. The element can be used to simulate the initiation and growth of delaminations between stacked, non-coincident layers of shell elements. The procedure to construct the element accounts for the thickness offset by applying the kinematic relations of shell deformation to transform the stiffness and internal force of a zero-thickness cohesive element such that interfacial continuity between the layers is enforced. The procedure is demonstrated by simulating the response and failure of the Mixed Mode Bending test and a skin-stiffener debond specimen. In addition, it is shown that stacks of shell elements can be used to create effective models to predict the inplane and delamination failure modes of thick components. The results indicate that simple shell models can retain many of the necessary predictive attributes of much more complex 3D models while providing the computational efficiency that is necessary for design

A plasticidade dos amorfos: fazendo pigmentos brancos com fosfato de alumínio

A new white pigment made out of nano-structured non-crystalline aluminum phosphate was recently launched as an industrial product. Pigment opacifying properties are not intrinsic to aluminum phosphate but they arise as the result of a rare hollow particle nano-structure. This is in turn derived from the core-and-shell structure of amorphous aluminum phosphate precipitated under well-defined conditions. The new pigment is a product of the often neglected chemistry of non-crystalline ionic solids that can probably be a rich source of new successful products. The text describes a short account of the R&D activities, from the initial ideas to the present.

Development of beam and plate finite elements based on the absolute nodal coordinate formulation

The focus of this dissertation is to develop finite elements based on the absolute nodal coordinate formulation. The absolute nodal coordinate formulation is a nonlinear finite element formulation, which is introduced for special requirements in the field of flexible multibody dynamics. In this formulation, a special definition for the rotation of elements is employed to ensure the formulation will not suffer from singularities due to large rotations. The absolute nodal coordinate formulation can be used for analyzing the dynamics of beam, plate and shell type structures. The improvements of the formulation are mainly concentrated towards the description of transverse shear deformation. Additionally, the formulation is verified by using conventional iso-parametric solid finite element and geometrically exact beam theory. Previous claims about especially high eigenfrequencies are studied by introducing beam elements based on the absolute nodal coordinate formulation in the framework of the large rotation vector approach. Additionally, the same high eigenfrequency problem is studied by using constraints for transverse deformation. It was determined that the improvements for shear deformation in the transverse direction lead to clear improvements in computational efficiency. This was especially true when comparative stress must be defined, for example when using elasto-plastic material. Furthermore, the developed plate element can be used to avoid certain numerical problems, such as shear and curvature lockings. In addition, it was shown that when compared to conventional solid elements, or elements based on nonlinear beam theory, elements based on the absolute nodal coordinate formulation do not lead to an especially stiff system for the equations of motion.