Search results for "CONDENSED MATTER"
showing 10 items of 13918 documents
Population analysis of pair densities. A study on cyclic systems
2000
Abstract Pair population analysis seems a reliable method for evaluating atomic valency states and bond orders from the MO wavefunction of molecular systems. A test on some cyclic organic systems was performed. The results confirm the capability of the method to provide a correct description of the molecules in terms of simple VB approach.
Theoretical study of selective H3 receptor antagonists of histamine
1993
Abstract The conformations and charge distributions of three selective H3 receptor antagonists of histamine were determined using the MNDO approach. The results suggest that the conformational flexibilities of betahistine, N α-(2-phenylacetyl)histamine and thioperamide are different; however, the low-energy conformations of these compounds show closely related spatial orderings. The MNDO calculations predict a significant population of the N1H form in the imidazole systems of N α-(2-phenylacetyl)histamine and thioperamide. Our results indicate that the conformational behaviour of H3 antagonists is closely similar to that reported for H2 antagonists of histamine. These results emphasize the …
On the role of the triplet state in the cis/trans isomerization of rhodopsin: A CASPT2//CASSCF study of a model chromophore
2011
The possibility of population of the lowest-lying triplet state (T1) in the early events of the photochemical isomerization process of a model chromophore of Rhodopsin (Rh) has been analyzed using multireference perturbation theory (CASPT2//CASSCF) methods. It is shown that the characteristics of the isomerization process namely small S1−T1 gap, presence of hydrogen out of plane active vibrational modes, and existence of a dense manifold of vibrational states, render possible the fulfilment of the conditions needed for the population of T1. The possible consequences for the photochemistry and photophysics of Rh are also discussed. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem 111:3431–3…
Fibre break failure processes in unidirectional composites: evaluation of critical damage states
2016
Earlier work which successfully modelled the kinetics of fibre breakage in unidirectional composites under monotonic tensile loading has been extended to quantify the kinetics of fibre failure during both monotonic and sustained tensile loading. In both cases, failure was seen to occur when a critical density of large clusters (more than 16 fibres are broken within the representative volume element) of fibre breaks developed. However, in monotonic loading failure occurred very quickly after the first development of these large clusters, whereas under sustained loading the composite could accommodate greater levels of large clusters because of the lower applied load. This article is part of …
Comparison of mechanical properties and composition of magnetron sputter and plasma enhanced atomic layer deposition aluminum nitride films
2018
A comparative study of mechanical properties and elemental and structural composition was made for aluminum nitride thin films deposited with reactive magnetron sputtering and plasma enhanced atomic layer deposition (PEALD). The sputtered films were deposited on Si (100), Mo (110), and Al (111) oriented substrates to study the effect of substrate texture on film properties. For the PEALD trimethylaluminum–ammonia films, the effects of process parameters, such as temperature, bias voltage, and plasma gas (ammonia versus N2/H2), on the AlN properties were studied. All the AlN films had a nominal thickness of 100 nm. Time-of-flight elastic recoil detection analysis showed the sputtered films t…
Enhancing Optomechanical Coupling via the Josephson Effect
2013
Cavity optomechanics is showing promise for studying quantum mechanics in large systems. However, smallness of the radiation-pressure coupling is a serious hindrance. Here we show how the charge tuning of the Josephson inductance in a single-Cooper-pair transistor (SCPT) can be exploited to arrange a strong radiation pressure -type coupling $g_0$ between mechanical and microwave resonators. In a certain limit of parameters, such a coupling can also be seen as a qubit-mediated coupling of two resonators. We show that this scheme allows reaching extremely high $g_0$. Contrary to the recent proposals for exploiting the non-linearity of a large radiation pressure coupling, the main non-linearit…
Evaluation of radiation stability of electron beam irradiated Nafion® and sulfonated poly(ether ether ketone) membranes
2022
Proton exchange membranes (PEM), which have been commonly used in fuel cells have raised interest for the application in harsh environments involving ionizing radiation. Therefore, radiation stability and ability to sustain their functionality under the radiation environment are of great interest. Within this study, electron beam irradiation in dose range from 50 to 500kGy was used to evaluate the effects of radiation on the physico-chemical and mechanical properties of two types of PEM: commercial Nafion®117 and sulfonated poly(ether-ether-ketone) (SPEEK) with high degree of sulfonation (DS = 0.75±0.5). SPEEK membrane presented higher mechanical and thermal stability compared to that of Na…
Measurement of the energy distribution of electrons escaping minimum-B ECR plasmas
2017
The measurement of the electron energy distribution (EED) of electrons escaping axially from a minimum-B electron cyclotron resonance ion source (ECRIS) is reported. The experimental data were recorded with a room-temperature 14 GHz ECRIS at the JYFL accelerator laboratory. The electrons escaping through the extraction mirror of the ion source were detected with a secondary electron amplifier placed downstream from a dipole magnet serving as an electron spectrometer with 500 eV resolution. It was discovered that the EED in the range of 5–250 keV is strongly non-Maxwellian and exhibits several local maxima below 20 keV energy. It was observed that the most influential ion source operating pa…
High-Precision Measurements of the Bound Electron’s Magnetic Moment
2017
Highly charged ions represent environments that allow to study precisely one or more bound electrons subjected to unsurpassed electromagnetic fields. Under such conditions, the magnetic moment (g-factor) of a bound electron changes significantly, to a large extent due to contributions from quantum electrodynamics. We present three Penning-trap experiments, which allow to measure magnetic moments with ppb precision and better, serving as stringent tests of corresponding calculations, and also yielding access to fundamental quantities like the fine structure constant α and the atomic mass of the electron. Additionally, the bound electrons can be used as sensitive probes for properties of the …
Characterization of E'delta and triplet point defects in oxygen-deficient amorphous silicon dioxide
2005
We report an experimental study by electron paramagnetic resonance (EPR) of gamma ray irradiation induced point defects in oxygen deficient amorphous SiO2 materials. We have found that three intrinsic (E'gamma, E'delta and triplet) and one extrinsic ([AlO4]0) paramagnetic centers are induced. All the paramagnetic defects but E'gamma center are found to reach a concentration limit value for doses above 10^3 kGy, suggesting a generation process from precursors. Isochronal thermal treatments of a sample irradiated at 10^3 kGy have shown that for T>500 K the concentrations of E'gamma and E'delta centers increase concomitantly to the decrease of [AlO4]0. This occurrence speaks for an hole tra…