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Microscopic Properties (microscopic + property)
Selected AbstractsParticle in Cell Simulation of Low Temperature Laboratory PlasmasCONTRIBUTIONS TO PLASMA PHYSICS, Issue 8-9 2007K. Matyash Abstract Several applications of PIC simulations for understanding basic physics phenomena in low-temperature plasmas are presented: capacitive radiofrequency discharges in Oxygen, dusty plasmas and negative ion sources for heating of fusion plasmas. The analysis of these systems based on their microscopic properties as accessible with PIC gives improved insight into their complex behavior. These studies are results of joint efforts over about one decade of research groups from Greifswald University, Germany; Bari University, Italy; Keio University, Japan and Innsbruck University, Austria. (© 2008 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) [source] Impact of Kerogen Heterogeneity on Sorption of Organic Pollutants.ENVIRONMENTAL TOXICOLOGY & CHEMISTRY, Issue 8 2009Abstract The overall goal of the present study was to establish correlations between organic pollutant sorption and physicochemical properties of kerogen materials. Three coal samples, each representing a typical kerogen type, were used as the starting materials. A thermal technique was employed to treat the kerogen materials under seven different temperatures ranging from 200 to 500C to simulate different diagenetic history. These samples were systematically characterized for their chemical compositions, functionalities, physical rigidity, and optical properties. The results showed that the chemical, spectroscopic, and optical microscopic properties of each kerogen series changed consistently as a function of treatment temperature or kerogen maturation. The oxygen-to-carbon atomic ratio decreased from 0.29, 0.12, and 0.07 for the original lignite (XF0), fusinite (HZ0), and lopinite (LP0) samples, respectively, to 0.07, 0.06, and 0.04 for XF7, HZ7, and LP7, respectively, that underwent the highest temperature treatment. The hydrogen-to-carbon atomic ratio exhibited similar reducing trend, which is consistent with the aromaticity increasing from 45 to 58% of the original samples to 76 to 81% of highly mature samples. Under the fluorescence microscope, the organic matrix changed from yellow (original lignite sample) and red-brown (original lopinite sample) to colorless for the samples of higher maturation. The measured reflecting index increased from the original samples to the highly mature samples. Moreover, the original and the slightly matured samples exhibited very different chemical compositions and structural units among the three types due to the difference in their source materials. As the kerogen maturation increased, such differences decreased, indicating highly mature kerogen became homogenized regardless of the source material. [source] Refractive index and third-order nonlinear susceptibility of C60 in the condensed phase calculated with the discrete solvent reaction field modelINTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Issue 5 2005L. Jensen Abstract We have calculated the frequency-dependent refractive index and the third-order nonlinear susceptibility for C60 in the condensed phase, which is related to third-harmonic generation (THG) and degenerate four-wave mixing (DFWM) experiments. This was done using the recently developed discrete solvent reaction field (DRF) model, which combines a time-dependent density functional theory (TD-DFT) description of the central C60 molecule with a classical polarizable MM model for the rest of the fullerene cluster. Using this model, effective microscopic properties can be calculated that, combined with calculated local field factors, give macroscopic susceptibilities. The largest calculation was for a cluster of 63 C60 molecules in which the central molecule was treated with TD-DFT. For this molecule, the effective polarizability was increased with about 15% and the effective second hyperpolarizability with about 60% compared with the gas phase. The calculated refractive index was found to be in good agreement with experiments and other theoretical results. The agreement with THG experiments was within a factor of two, whereas for DFWM the agreement was less good due to the neglect of vibrational contributions in the calculations. It was found that it is more important to account for the dispersion in the third-order susceptibilities than in the corresponding second hyperpolarizability. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005 [source] Solvent effects on chemical processes: new solvents designed on the basis of the molecular,microscopic properties of (molecular solvent,+,1,3-dialkylimidazolium) binary mixturesJOURNAL OF PHYSICAL ORGANIC CHEMISTRY, Issue 2 2008P. M. Mancini Abstract The purpose of this work was to analyze the microscopic feature of binary solvent systems formed by a molecular solvent (acetonitrile or dimethylformamide or methanol) and an ionic liquid (IL) cosolvent [1-(1-butyl)-3-methylimidazolium tetrafluoroborate or 1-(1-butyl)-3-methylimidazolium hexafluorophosphate]. The empirical solvatochromic solvent parameters ET(30), ,*, ,, and , were determined from the solvatochromic shifts of adequate indicators. The behavior of the solvent systems was analyzed according to their deviation from ideality. The study focused on the identification of solvent mixtures with relevant solvating properties in order to select mixed solvents with particular characteristics. The comparison of the molecular,microscopic solvent parameters corresponding to the selected binary mixtures with both ILs considered at similar mixed-solvent composition revealed that the difference is centered on the basic character of them. A kinetic study of a nucleophilic aromatic substitution reaction between 1-fluoro-2,4-dinitrobenzene (FDNB) and 1-butylamine (BU) developed in (acetonitrile or dimethylformamide,+,IL) solvent mixtures is presented in order to investigate and compare the solvent effects on a chemical process. For the explored reactive systems the solvation behavior is dominated by both the dipolarity/polarizability and the basicity of the media, contributing these solvent properties to accelerating the chemical process. Copyright © 2007 John Wiley & Sons, Ltd. [source] The assessment of microscopic charging effects induced by focused electron and ion beam irradiation of dielectricsMICROSCOPY RESEARCH AND TECHNIQUE, Issue 3 2007Marion A. Stevens-Kalceff Abstract Energetic beams of electrons and ions are widely used to probe the microscopic properties of materials. Irradiation with charged beams in scanning electron microscopes (SEM) and focused ion beam (FIB) systems may result in the trapping of charge at irradiation induced or pre-existing defects within the implanted microvolume of the dielectric material. The significant perturbing influence on dielectric materials of both electron and (Ga+) ion beam irradiation is assessed using scanning probe microscopy (SPM) techniques. Kelvin Probe Microscopy (KPM) is an advanced SPM technique in which long-range Coulomb forces between a conductive atomic force probe and the silicon dioxide specimen enable the potential at the specimen surface to be characterized with high spatial resolution. KPM reveals characteristic significant localized potentials in both electron and ion implanted dielectrics. The potentials are observed despite charge mitigation strategies including prior coating of the dielectric specimen with a layer of thin grounded conductive material. Both electron- and ion-induced charging effects are influenced by a delicate balance of a number of different dynamic processes including charge-trapping and secondary electron emission. In the case of ion beam induced charging, the additional influence of ion implantation and nonstoichiometric sputtering from compounds is also important. The presence of a localized potential will result in the electromigration of mobile charged defect species within the irradiated volume of the dielectric specimen. This electromigration may result in local modification of the chemical composition of the irradiated dielectric. The implications of charging induced effects must be considered during the microanalysis and processing of dielectric materials using electron and ion beam techniques. Microsc. Res. Tech., 2007. © 2007 Wiley-Liss, Inc. [source] Optical micro-characterization of group-III-nitrides: correlation of structural, electronic and optical propertiesPHYSICA STATUS SOLIDI (C) - CURRENT TOPICS IN SOLID STATE PHYSICS, Issue 6 2003J. Christen Abstract For a detailed understanding of complex semiconductor heterostructures and the physics of devices based on them, a systematic determination and correlation of the structural, chemical, electronic, and optical properties on a micro- or nano-scale is essential. Luminescence techniques belong to the most sensitive, non-destructive methods of semiconductor research. The combination of luminescence spectroscopy with the high spatial resolution of a scanning electron microscope, as realized by the technique of cathodoluminescence microscopy, provides a powerful tool for the optical nano-characterization of semiconductors, their heterostructures as well as their interfaces. Additional access to the local electronic and structural properties is provided by micro-Raman spectroscopy, e.g. giving insight into the local free carrier concentration and local stress. In this paper, the properties of group-III-nitrides are investigated by highly spatially and spectrally resolved cathodoluminescence microscopy in conjunction with micro-Raman spectroscopy. Complex phenomena of self-organization and their strong impact on the microscopic and nanoscopic properties of both binary and ternary nitrides are presented. As the ultimate measure of device performance, the microscopic properties of light emitting diodes are assessed under operation. Using micro-electroluminescence mapping in the optical microscope as well as in the near field detection mode of a scanning near field optical microscope, the microscopic origin of the macroscopic spectral red shift in light emitting diodes is identified. (© 2003 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) [source] Oscillations in growth of multicellular tumour spheroids: a revisited quantitative analysisCELL PROLIFERATION, Issue 4 2010A. S. Gliozzi Objectives:, Multicellular tumour spheroids (MTS) provide an important tool for study of the microscopic properties of solid tumours and their responses to therapy. Thus, observation of large-scale volume oscillations in MTS, reported several years ago by two independent groups (1,2), in our opinion represent a remarkable discovery, particularly if this could promote careful investigation of the possible occurrence of volume oscillations of tumours ,in vivo'. Materials and methods:, Because of high background noise, quantitative analysis of properties of observed oscillations has not been possible in previous studies. Such an analysis can be now performed, thanks to a recently proposed approach, based on formalism of phenomenological universalities (PUN). Results:, Results have provided unambiguous confirmation of the existence of MTS volume oscillations, and quantitative evaluation of their properties, for two tumour cell lines. Proof is based not only on quality of fitting of the experimental datasets, but also on determination of well-defined values of frequency and amplitude of the oscillations for each line investigated, which would not be consistent with random fluctuation. Conclusions:, Biological mechanisms, which can be directly responsible for observed oscillations, are proposed, which relates also to recent work on related topics. Further investigations, both at experimental and at modelling levels, are also suggested. Finally, from a methodological point of view, results obtained represent further confirmation of applicability and usefulness of the PUN approach. [source] | ||||||||||||||||