HeNa及HeNa~+光谱的理论研究

利用从头算Molecule-UHF程序计算得到HeNa分子的基态~2∑3s及激发态~2∏3p和HeNa~+的~1∑2p、~3∑3s及~t∑3s态的势能曲线,并在此基础上利用自编的程序计算了态-态间光谱跃迁的Franck-Condon因子.结果说明HeNa分子的基态是不稳定的,激发态2∏3p有一个较浅的势阱,HeNa~+的1∑2p有一个较浅的势阱,而~3∑3s态及~t∑3s态分别存在一个很深的势阱.     

Eine schnelle Bestimmung des Hexamethylentetramins

Ohne Zusammenfassung     

Vorticity shedding from a lentil-shaped body at large incidence in uniform flow

The 2D flow about a lentil-shaped body at high incidence in uniform stream is numerically simulated for high Reynolds numbers. The separation points are fixed on the body edges and the vorticity released through a Kutta-like condition is spatially discretized by point vortices. Their Lagrangianinviscid dynamics is described by using both aconformal mapping and aboundary elements method. The present results are in good agreement with previous calculations but still not satisfactory when compared with the experiments.The aim of the present work is to investigate the effect of different Kutta conditions and the effect of different amalgamation procedures in the far wake on global quantities such as theStrouhal number or the total shed circulation. Other remarkable effects induced either by the action of viscosity or by the rising of secondary 3D motion, may not be analyzed by the present simplified model.

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Sommario Si studia il flusso attorno ad una lente ad elevata incidenza nelle ipotesi di elevato numero di Reynolds e flusso bidimensionale. I punti di separazione sono fissati sulle estremità della lente e la produzione di vorticità da questi è realizzata con opportune condizioni di Kutta. La dinamica dei vortici è descritta con un modello Lagrangiano non viscoso. I risultati, ottenuti sia con l'uso di una trasformazione conforme che con un metodo agli elementi di contorno, sono in ottimo accordo con i risultati di precedenti simulazioni numeriche, ma non sono ancora soddisfacenti se confrontati con gli esperimenti.Si analizza in termini di grandezze globali del flusso, quali il numero di Strouhal e la circolazione totale rilasciata, l'effetto di due diverse condizioni di Kutta e dell'uso di procedure di compattazione della scia lontana. Si conclude che l'uso di diverse condizioni di Kutta produce risultati pressoché identici mentre l'utilizzo di procedure di compattazione della scia può alterare in modo significativo il numero di Strouhal del flusso. Rimangono da analizzare altre possibili cause del disaccordo con le sperimentazioni quali la diffusione viscosa e la probabile presenza di moti tridimensionali.

     

Atmospheric Pressure Plasma Discharge for Polysiloxane Thin Films Deposition and Comparison with Low Pressure Process

An atmospheric pressure dielectric barrier plasma discharge has been used to study a thin film deposition process. The DBD device is enclosed in a vacuum chamber and one of the electrodes is a rotating cylinder. Thus, this device is able to simulate continuous processing in arbitrary deposition condition of pressure and atmosphere composition. A deposition process of thin organosilicon films has been studied reproducing a nitrogen atmosphere with small admixtures of hexamethyldisiloxane (HMDSO) vapours. The plasma discharge has been characterized with optical emission spectroscopy and voltage-current measurements. Thin films chemical composition and morphology have been characterized with FTIR spectroscopy, atomic force microscopy (AFM) and contact angle measurements. A strong dependency of deposit character from the HMDSO concentration has been found and then compared with the same dependency of a typical low pressure plasma enhanced chemical vapour deposition process.     

Multivariate statistical identification of human bladder carcinomas using ambient ionization imaging mass spectrometry

Diagnosis of human bladder cancer in untreated tissue sections is achieved by using imaging data from desorption electrospray ionization mass spectrometry (DESI-MS) combined with multivariate statistical analysis. We use the distinctive DESI-MS glycerophospholipid (GP) mass spectral profiles to visually characterize and formally classify twenty pairs (40 tissue samples) of human cancerous and adjacent normal bladder tissue samples. The individual ion images derived from the acquired profiles correlate with standard histological hematoxylin and eosin (H&E)-stained serial sections. The profiles allow us to classify the disease status of the tissue samples with high accuracy as judged by reference histological data. To achieve this, the data from the twenty pairs were divided into a training set and a validation set. Spectra from the tumor and normal regions of each of the tissue sections in the training set were used for orthogonal projection to latent structures (O-PLS) treated partial least-square discriminate analysis (PLS-DA). This predictive model was then validated by using the validation set and showed a 5% error rate for classification and a misclassification rate of 12%. It was also used to create synthetic images of the tissue sections showing pixel-by-pixel disease classification of the tissue and these data agreed well with the independent classification that uses histological data by a certified pathologist. This represents the first application of multivariate statistical methods for classification by ambient ionization although these methods have been applied previously to other MS imaging methods. The results are encouraging in terms of the development of a method that could be utilized in a clinical setting through visualization and diagnosis of intact tissue.     

Elestic constants in the interfacial layer at the nematic-liquid-crystal-vapour interface

Summary Close to the interface between a nematic liquid crystal (NLC) and another medium, the elastic constants become functions of distancez from the interface and of angle θ between the directorn and the unit vectork orthogonal to the interface. Furthermore, due to the breaking of the translation symmetry at the interface, a lot of new subsurface elastic contributions can appear. In a previous paper we investigated these subsurface anomalies by using a simple molecular model based on induced-dipole-induced-dipole interactions and by making numerical calculations in the special case of a planar director distortion. In this way, only the numerical values of some effective subsurface elastic constants that characterise planar director distortions could be obtained. In this paper we make a more complete analytical calculation of all the subsurface elastic constants by using a microscopic model and a more general theoretical procedure. The microscopic interaction energy is written in a general form that allows us to investigate different kinds of intermolecular interactions (induced diple-induced dipole, quadrupole-quadrupole and so on). Both thez-dependence and the θ-dependence of the subsurface elastic constants are obtained in a closed analytical form. In the special case of induced-dipole-induced-dipole interactions and for planar director distortions, our analytical results are shown to agree with the previous numerical results. The important macroscopic effect of these elastic subsurface anomalies is discussed.     

Preparation of CeO2 by a simple microwave–hydrothermal method

Cerium carbonate hydroxide (orthorhombic Ce(OH)CO₃) hexagonal-shaped microplates were synthesized by a simple and fast microwave–hydrothermal method at 150 °C for 30 min. Cerium nitrate, urea and cetyltrimethylammonium bromide were used as precursors. Ceria (cubic CeO₂) rhombus-shape was obtained by a thermal decomposition oxidation process at 500 °C for 1 h using as- synthesized Ce(OH)CO₃. The products were characterized by X-ray powder diffraction, field-emission scanning electron microscopy, thermogravimetric analysis and Fourier transformed infrared spectroscopy. The use of microwave–hydrothermal method allowed to obtain cerium compounds at low temperature and shorter time compared to other synthesis methods.