Giant monopole energies from a constrained relativistic mean-field approach

Background:Average energies of nuclear collective modes may be efficiently and accurately computed using a nonrelativistic constrained approach without reliance on a random phase approximation (RPA). Purpose: To extend the constrained approach to the relativistic domain and to establish its impact on the calibration of energy density functionals. Methods: Relativistic RPA calculations of the giant monopole resonance (GMR) are compared against the predictions of the corresponding constrained approach using two accurately calibrated energy density functionals. Results: We find excellent agreement at the 2% level or better between the predictions of the relativistic RPA and the corresponding constrained approach for magic (or semimagic) nuclei ranging from 16 O to 208 Pb. Conclusions: An efficient and accurate method is proposed for incorporating nuclear collective excitations into the calibration of future energy density functionals.

Adsorption energy and spin state of first-row transition metals adsorbed on MgO(100)

Slab and cluster model spin-polarized calculations have been carried out to study various properties of isolated first-row transition metal atoms adsorbed on the anionic sites of the regular MgO(100) surface. The calculated adsorption energies follow the trend of the metal cohesive energies, indicating that the changes in the metal-support and metal-metal interactions along the series are dominated by atomic properties. In all cases, except for Ni at the generalized gradient approximation level, the number of unpaired electron is maintained as in the isolated metal atom. The energy required to change the atomic state from high to low spin has been computed using the PW91 and B3LYP density-functional-theory-based methods. PW91 fails to predict the proper ground state of V and Ni, but the results for the isolated and adsorbed atom are consistent within the method. B3LYP properly predicts the ground state of all first-row transition atom the high- to low-spin transition considered is comparable to experiment. In all cases, the interaction with the surface results in a reduced high- to low-spin transition energy.

Calculations of Boiling Two-Phase Flow Using a Porous Media Model

Boiling two-phase flow and the equations governing the motion of fluid in two-phase flows are discussed in this thesis. Disposition of the governing equations in three-dimensional complex geometries is considered from the perspective of the porous medium concept. The equations governing motion in two-phase flows were formulated, discretized and implemented in a subroutine for pressure-velocity solution utilizing the SIMPLE algorithm modified for two-phase flow. The subroutine was included in PORFLO, which is a three-dimensional 5-equation porous media model developed at VTT by Jaakko Miettinen. The development of two-phase flow and the resulting void fraction distribution was predicted in a geometry resembling a section of BWR fuel bundle in a couple of test cases using PORFLO.

The octagon, the hendecagon and the approximation of pi: the geometric design of the clypeus in the enclosure of Imperial cult in Tarraco

The ancient temple dedicated to the Roman Emperor Augustus on the hilltop of Tarraco (today’s Tarragona), was the main element of the sacred precinct of the Imperial cult. It was a two hectare square, bordered by a portico with an attic decorated with a sequence of clypeus (i.e. monumental shields) made with marble plates from the Luni-Carrara’s quarries. This contribution presents the results of the analysis of a three-dimensional photogrammetric survey of one of these clipeus, partially restored and exhibited at the National Archaeological Museum of Tarragona. The perimeter ring was bounded by a sequence of meanders inscribed in a polygon of 11 sides, a hendecagon. Moreover, a closer geometric analysis suggests that the relationship between the outer meander rim and the oval pearl ring that delimited the divinity of Jupiter Ammon can be accurately determined by the diagonals of an octagon inscribed in the perimeter of the clypeus. This double evidence suggests a combined layout, in the same design, of an octagon and a hendecagon. Hypothetically, this could be achieved by combining the octagon with the approximation to Pi used in antiquity: 22/7 of the circle’s diameter. This method allows the drawing of a hendecagon with a clearly higher precision than with other ancient methods. Even the modelling of the motifs that separate the different decorative stripes corroborates the geometric scheme that we propose.

Impulse oscillometry identifies peripheral airway dysfunction in children with adenosine deaminase deficiency.

Adenosine deaminase-deficient severe combined immunodeficiency (ADA-SCID) is characterized by impaired T-, B- and NK-cell function. Affected children, in addition to early onset of infections, manifest non-immunologic symptoms including pulmonary dysfunction likely attributable to elevated systemic adenosine levels. Lung disease assessment has primarily employed repetitive radiography and effort-dependent functional studies. Through impulse oscillometry (IOS), which is effort-independent, we prospectively obtained objective measures of lung dysfunction in 10 children with ADA-SCID. These results support the use of IOS in the identification and monitoring of lung function abnormalities in children with primary immunodeficiencies.

The effect of skewness and kurtosis on the Kenward-Roger approximation when group distributions differ

This study examined the independent effect of skewness and kurtosis on the robustness of the linear mixed model (LMM), with the Kenward-Roger (KR) procedure, when group distributions are different, sample sizes are small, and sphericity cannot be assumed. Methods: A Monte Carlo simulation study considering a split-plot design involving three groups and four repeated measures was performed. Results: The results showed that when group distributions are different, the effect of skewness on KR robustness is greater than that of kurtosis for the corresponding values. Furthermore, the pairings of skewness and kurtosis with group size were found to be relevant variables when applying this procedure. Conclusions: With sample sizes of 45 and 60, KR is a suitable option for analyzing data when the distributions are: (a) mesokurtic and not highly or extremely skewed, and (b) symmetric with different degrees of kurtosis. With total sample sizes of 30, it is adequate when group sizes are equal and the distributions are: (a) mesokurtic and slightly or moderately skewed, and sphericity is assumed; and (b) symmetric with a moderate or high/extreme violation of kurtosis. Alternative analyses should be considered when the distributions are highly or extremely skewed and samples sizes are small.

Avaliando as aproximações usadas no ensino de Físico-Química

The approaches are part of the everyday of the Physical Chemistry. In many didactic books in the area of Chemistry, the approaches are validated starting from qualitative and not quantitative approaches. We elaborated some examples that allow evaluating the quantitative impact of the approaches, being considered the mistake tolerated for the approximate calculation. The estimate of the error in the approaches should serve as guide to establish the validity of the calculation, which use them. Thus, the shortcut that represents a calculation approached to substitute accurate calculations; it can be used without it loses of quality in the results, besides indicating, as they are valid the adopted criterions.

Entendendo estrutura molecular com a molécula de hidrogênio ionizada

In this paper a general view about the modern molecular structure theory is developed discussing the ionized hydrogen molecule. We introduce some necessary approximation methods for the electronic and nuclear spectra study adopting a systematic approach. In addition though, we have performed calculations in order to illustrate these methods.

Approximation to the theory of affinities to manage the problems of the groupping process

New economic and enterprise needs have increased the interest and utility of the methods of the grouping process based on the theory of uncertainty. A fuzzy grouping (clustering) process is a key phase of knowledge acquisition and reduction complexity regarding different groups of objects. Here, we considered some elements of the theory of affinities and uncertain pretopology that form a significant support tool for a fuzzy clustering process. A Galois lattice is introduced in order to provide a clearer vision of the results. We made an homogeneous grouping process of the economic regions of Russian Federation and Ukraine. The obtained results gave us a large panorama of a regional economic situation of two countries as well as the key guidelines for the decision-making. The mathematical method is very sensible to any changes the regional economy can have. We gave an alternative method of the grouping process under uncertainty.

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.

NMR investigation and theoretical calculations of the effect of solvent on the conformational analysis of 4',7-di-hydroxy-8-prenylflavan

The NMR conformational study of 4',7-di-hydroxy-8-prenylflavan 1 was carried out in acetone-d6, DMSO-d6 and CDCl3 which enabled the proposition of three conformations, namely 1a, 1b and 1c, differing in the position of the prenyl group. Geometry optimizations performed using AM1 method showed that 1a (deltaHf = -86.2 kcal/mol) is as stable as 1b (deltaHf = -85.1 kcal/mol) and 1c (deltaHf = -85.4 kcal/mol). When the solvent was included, the calculations showed that the solute-solvent interactions could be explained either in the light of the electronic intermolecular delocalization or the electrostatic character between solute and solvent. Theoretical calculations (HF/6-31G*, deltaFT/BLYP/6-31G*, and deltaFT/B3LYP/6-31G*) showed that the combination of these types of interactions present in each solute-solvent system, dependent on the chemical properties of the solvent, lead to different spatial arrangements of the prenyl group, which in turn determined the conformation of 1.

Structural and reactivity analyses of 2-benzylamino-1,4-naphthoquinone by X-ray characterization, electrochemical measurements, and dft single-molecule calculations

This study represents an integrated approach towards understanding the electronic and structural aspects of 2-benzylamino-1,4-naphthalenedione, a representative 2-amino-napfthoquinone. To this end, theoretical calculations performed at the B3PW91/6-31+G(d) level of density functional theory, electrochemical and X-ray structural investigation were employed. Two intramolecular H-bonds and other two intermolecular H-bonds were observed, including non-classical interactions. Cyclic voltammogram (CV) and differential pulse voltammetry (DPV) show two pairs of peaks, being each one a monoelectronic process.

Application of GA-PLS and GA-KPLS calculations for the prediction of the retention indices of essential oils

Genetic algorithm and partial least square (GA-PLS) and kernel PLS (GA-KPLS) techniques were used to investigate the correlation between retention indices (RI) and descriptors for 117 diverse compounds in essential oils from 5 Pimpinella species gathered from central Turkey which were obtained by gas chromatography and gas chromatography-mass spectrometry. The square correlation coefficient leave-group-out cross validation (LGO-CV) (Q²) between experimental and predicted RI for training set by GA-PLS and GA-KPLS was 0.940 and 0.963, respectively. This indicates that GA-KPLS can be used as an alternative modeling tool for quantitative structure-retention relationship (QSRR) studies.

Polymeeripinnoitteen aiheuttamat itseherätteiset värähtelyt nipillisessä telasysteemissä

Lukuisissa teollisuussovelluksissa materiaalien, kuten paperin ja teräslevyjen, muokkaamiseen käytettävät pyörivät nippitelat kärsivät aina erilaisten herätteiden synnyttämistä mekaanisista värähtelyistä, jotka voivat aiheuttaa virheitä valmistettaviin tuotteisiin. Tässä työssä tutkittiin viskoelastisia polymeerejä ja polymeeripinnoitteen nipilliseen telasysteemiin synnyttämiä haitallisia itseherätteisiä värähtelyjä. Työn polymeerejä käsittelevässä kirjallisuusosassa luotiin katsaus amorfisten polymeerien fysikaalisiin ominaisuuksiin. Kokeellisessa osuudessa tutkittiin tarkemmin kahden amorfisen telapinnoitepolymeerin termoreologisia ja mekaanisia ominaisuuksia suoritettujen DMTA-mittausten perusteella. Sovittamalla toisen polymeerin master-käyrään yleistetty lineaarisen standardiaineen malli saatiin selville polymeerin mekaaniset parametrit ja approksimaatio sen relaksaatiospektrille. Telapinnoitteen nipilliseen systeemiin synnyttämiä itseherätteisiä värähtelyjä ja niiden seurauksia tarkasteltiin kahdelle telalle ja polymeeripinnoitteelle kehitetyn analyyttisen mallin ja numeeristen laskujen avulla. Pinnoite mallinnettiin lineaarisen standardiaineen mukaisesti. Telasysteemin parametrit määritettiin DMTA-mittaustuloksista ja systeemiä vastaavasta koelaitteesta kokeellisella moodianalyysillä ja elementtimenetelmällä. Numeerisesta stabiilisuusanalyysistä ja liikeyhtälöiden integroinneista saadut tulokset kertovat telapinnoitteen aaltomaisista deformaatiomuodoista ja niiden synnyttämistä taajuusalueittain esiintyvistä epästabiileista värähtelyistä. Telasysteemi on epästabiili pinnoitedeformaatiokuvion systeemiin aiheuttaman herätevoiman taajuuden ollessa lähellä systeemin korkeampaa ominaistaajuutta. Numeerisista tuloksista voitiin ennustaa nopean ja hitaan barringin olemassaolo.