Ground-state energy of a classical artificial molecule

We study the ground-state energy of a classical artificial molecule formed by two-dimensional clusters (artificial atoms) of N/2 charged particles separated by a distance d. For the small molecules of N = 2 and 4, we obtain analytical expressions for this energy. For the larger ones, we calculate the ground-state energy using molecular dynamics simulation for N up to 128. From our numerical results, we are able to find out a function to approximate the ground-state energy of the molecules covering the range from atoms to molecules for any inter-atom distance d and for particle number from N = 8 to 128 within a difference less than one percent from the MD data.

Energy of bond defects in quantum spin chains obtained from local approximations and from exact diagonalization

We study the influence of ferromagnetic and antiferromagnetic bond defects on the ground-state energy of antiferromagnetic spin chains. In the absence of translational invariance, the energy spectrum of the full Hamiltonian is obtained numerically, by an iterative modi. cation of the power algorithm. In parallel, approximate analytical energies are obtained from a local-bond approximation, proposed here. This approximation results in significant improvement upon the mean-field approximation, at negligible extra computational effort. (C) 2008 Published by Elsevier B.V.

Coordination of nitro-thiosemicarbazones to ruthenium(II) as a strategy for anti-trypanosomal activity improvement

Complexes [RuCl(H4NO(2)Fo4M)(bipy)(dppb)]PF(6) (1), [RuCl(H4NO(2)Fo4M)(Mebipy)(dppb)]PF(6) (2), [RuCl(H4NO(2)Fo4M)(phen)(dppb)]PF(6) (3), [RuCl(H4NO(2)Ac4M)(bipy)(dppb)]PF(6) (4), [RuCl(H4NO(2)Ac4M)(Mebipy)(dppb)]PF(6) (5) and [RuCl(H4NO(2)Ac4M)(phen)(dppb)]PF(6) (6) with N(4)-methyl-4-nitrobenzalde hyde thiosemicarbazone (H4NO(2)Fo4M) and N(4)-methyl-4-nitroacetophenone thiosemicarbazone (H4NO(2) Ac4M) were obtained from [RuCl(2)(bipy)(dppb)], [RuCl(2)(Mebipy)(dppb)], and [RuCl(2)(phen)(dppb)], (dppb = 1,4-bis(diphenylphospine)butane; bipy = 2,2`-bipyridine: Mebipy = 4,4`-dimethyl-2,2`-bipyridine: phen = 1,10-phenanthroline). In all cases the thiosemicarbazone is attached to the metal center through the sulfur atom. Complexes (1-6), together with the corresponding ligands and the Ru precursors were evaluated for their ability to in vitro suppress the growth of Trypanosoma cruzi. All complexes were more active than their corresponding ligands and precursors. Complexes (1-3) and (5) revealed to be the most active among all studied compounds with ID(50) = 0.6-0.8 mu M. In all cases the association of the thiosemicarbazone with ruthenium, dppb and bipyridine or phenanthroline in one same complex proved to be an excellent strategy for activity improvement. (C) 2010 Elsevier Masson SAS. All rights reserved.

Electronic Structure of the Ground and Low-Lying Electronic States of MoB and MoB(+)

Multiconfigurational second-order perturbation theory (CASSCF//CASPT2) and quadruple-zeta ANO-RCC basis sets were employed to investigate the ground and low-lying electronic states of MoB and MoB(+). Spectroscopic constants, potential energy curves, wavefunctions, Mulliken population analyses, and ionization energies are given. The ground state of MoB is of X(6)Pi symmetry (R(e) = 1.968 angstrom, omega(e) = 664 cm(-1), and mu = 2.7 D), giving rise to a Omega = 7/2 ground state after including spin-orbit coupling. For MoB(+), the ground state is computed to be of X(7)Sigma(+) symmetry (R(e) = 2.224 angstrom, omega(e) = 141 cm(-1), and mu = 1.2 D), with an adiabatic ionization energy of 7.19 eV and a vertical one of 7.53 eV. (C) 2011 Wiley Periodicals, Inc. Int J Quantum Chem 111: 3362-3370, 2011

Electronic structure and chemical bonding in the ground states of Tc(2) and Re(2)

Multiconfiguration second-order perturbation theory, including relativistic effects and spin-orbit coupling, has been employed to investigate the nature of the chemical bonding in the ground state of Tc(2) and Re(2). The Tc(2) ground state is found to be a 0(g)(+) state, with an effective bond order (EBO) of 4.4, and a dissociation energy of 3.25 eV. The Re(2) ground state is a 1(g) state, with EBO = 4.3. Almost degenerate to it, is a 0(g)(+) state (T(e) = 77 cm(-1)), with EBO = 4.1. Experimental evidence also indicates that the ground state is of 1(g) nature. The dissociation energy is computed to be 5.0 eV in agreement with an experimental estimate of 4 +/- 1 eV.

Electronic Structure and Chemical Bonding in the Ground and Low-Lying Electronic States of Ta(2)

The electronic structure and chemical bonding of the ground and low-lying Lambda - S and Omega states of Ta(2) were investigated at the multiconfiguration second-order perturbation theory (CASSCF//CASPT2) level. The ground state of Ta(2) is computed to be a X(3)Sigma(-)(g) state (R(e) = 2.120 angstrom, omega(e) = 323 cm(-1), and D(e) = 4.65 eV), with two low-lying singlet states close to it (a(1) Sigma(+)(g) : T(e) = 409 cm(-1), R(e) = 2.131 angstrom, and omega(e) = 313 cm(-1); b(1) Gamma(g): T(e) = 1, 038 cm(-1), R(e) = 2.127 angstrom, and omega(e) = 316 cm(-1)). These electronic states are derived from the same electronic configuration: vertical bar 13 sigma(2)(g)14 sigma(2)(g)7 delta(2)(g)13 pi(4)(u)>. The effective bond order of the X(3) Sigma(-)(g) state is 4.52, which indicates that the Ta atoms are bound by a quintuple chemical bond. The a(1) Sigma(+)(g) state interacts strongly with the X(3)Sigma(-)(g) g ground state by a second-order spin-orbit interaction, giving rise to the (1)0(g)(+) (ground state) (dominated by the X(3)Sigma(-)(g) Lambda - S ground state) and (9)0(g)(+) (dominated by the a(1) Sigma(+)(g) Lambda - S state) Omega states. These results are in line with those reported for the group 5B homonuclear transition metal diatomics. (C) 2010 Wiley Periodicals, Inc. Int J Quantum Chem 111: 1306-1315, 2011

Higher Ground : Stevie Wonder och New Age

Syftet med min uppsats är att jämföra religiösa företeelser från tre av Stevie Wonders album med New Age för att på så sätt uttröna om Stevie Wonders texter påverkats av New Age- föreställningar. Jag hittar både skillnader och likheter när jag jämför det religiösa budskapet i Stevie Wonders texter med New Age. De New Age- företeelser som går att hitta i texterna är få i förhållande till New Age i sin helhet och det är svårt att avgöra vilka influenser som kommer ifrån Stevie Wonder, New Age eller den omgivande motståndsrörelsen. Det finns dock, enligt mig, absolut en koppling.

A computer study of the improvement of PV panel monthly outputs when the panel azimuth is changed thrice daily

The purpose of the calculations was to estimate the most suitable slopes and azimuths for three different positions per day of a solar panel in order to obtain the most possible energy from the PV panel compared with a stationary PV panel. The calculations were made in the computer program PV F-CHART.

Improvement of Routine Test Process of High Voltage Power Capacitors

The capacitor test process at ABB Capacitors in Ludvika must be improved to meet future demands for high voltage products. To find a solution to how to improve the test process, an investigation was performed to establish which parts of the process are used and how they operate. Several parts which can improves the process were identified. One of them was selected to be improved in correlation with the subject, mechanical engineering. Four concepts were generated and decision matrixes were used to systematically select the best concept. By improving the process several benefits has been added to the process. More units are able to be tested and lead time is reduced. As the lead time is reduced the cost for each unit is reduced, workers will work less hours for the same amount of tested units, future work to further improve the process is also identified. The selected concept was concept 1, the sway stop concept. This concept is used to reduce the sway of the capacitors as they have entered the test facility, the box. By improving this part of the test process a time saving of 20 seconds per unit can be achieved, equivalent to 7% time reduction. This can be compared to an additional 1400 units each year.

Simulation of Photovoltaic Panel Production as Complement to Ground Source Heat Pump System

This master thesis presents a new technological combination of two environmentally friendly sources of energy in order to provide DHW, and space heating. Solar energy is used for space heating, and DHW production using PV modules which supply direct current directly to electrical heating elements inside a water storage tank. On the other hand a GSHP system as another source of renewable energy provides heat in the water storage tank of the system in order to provide DHW and space heating. These two sources of renewable energy have been combined in this case-study in order to obtain a more efficient system, which will reduce the amount of electricity consumed by the GSHP system.The key aim of this study is to make simulations, and calculations of the amount ofelectrical energy that can be expected to be produced by a certain amount of PV modules that are already assembled on a house in Vantaa, southern Finland. This energy is then intended to be used as a complement to produce hot water in the heating system of the house beside the original GSHP system. Thus the amount of electrical energy purchased from the grid should be reduced and the compressor in the GSHP would need fewer starts which would reduce the heating cost of the GSHP system for space heating and providing hot water.The produced energy by the PV arrays in three different circuits will be charged directly to three electrical heating elements in the water storage tank of the existing system to satisfy the demand of the heating elements. The excess energy can be used to heat the water in the water storage tank to some extent which leads to a reduction of electricity consumption by the different components of the GSHP system.To increase the efficiency of the existing hybrid system, optimization of different PV configurations have been accomplished, and the results are compared. Optimization of the arrays in southern and western walls shows a DC power increase of 298 kWh/year compared with the existing PV configurations. Comparing the results from the optimization of the arrays on the western roof if the intention is to feed AC power to the components of the GSHP system shows a yearly AC power production of 1,646 kWh.This is with the consideration of no overproduction by the PV modules during the summer months. This means the optimized PV systems will be able to cover a larger part of summer demand compared with the existing system.

Thomas-Fermi ground state of dipolar fermions in a circular storage ring

Recent developments in the field of ultracold gases has led to the production of degenerate samples of polar molecules. These have large static electric-dipole moments, which in turn causes the molecules to interact strongly. We investigate the interaction of polar particles in waveguide geometries subject to an applied polarizing field. For circular waveguides, tilting the direction of the polarizing field creates a periodic inhomogeneity of the interparticle interaction. We explore the consequences of geometry and interaction for stability of the ground state within the Thomas-Fermi model. Certain combinations of tilt angles and interaction strengths are found to preclude the existence of a stable Thomas-Fermi ground state. The system is shown to exhibit different behavior for quasi-one-dimensional and three-dimensional trapping geometries.

A finite sample improvement of the fixed effects estimator : applied to technical infficiency

The FE ('fixed effects') estimator of technical inefficiency performs poorly when N ('number of firms') is large and T ('number of time observations') is small. We propose estimators of both the firm effects and the inefficiencies, which have small sample gains compared to the traditional FE estimator. The estimators are based on nonparametric kernel regression of unordered variables, which includes the FE estimator as a special case. In terms of global conditional MSE ('mean square error') criterions, it is proved that there are kernel estimators which are efficient to the FE estimators of firm effects and inefficiencies, in finite samples. Monte Carlo simulations supports our theoretical findings and in an empirical example it is shown how the traditional FE estimator and the proposed kernel FE estimator lead to very different conclusions about inefficiency of Indonesian rice farmers.

Facilitators and barriers to applying a national quality registry for quality improvement in stroke care

BACKGROUND: National quality registries (NQRs) purportedly facilitate quality improvement, while neither the extent nor the mechanisms of such a relationship are fully known. The aim of this case study is to describe the experiences of local stakeholders to determine those elements that facilitate and hinder clinical quality improvement in relation to participation in a well-known and established NQR on stroke in Sweden. METHODS: A strategic sample was drawn of 8 hospitals in 4 county councils, representing a variety of settings and outcomes according to the NQR's criteria. Semi-structured telephone interviews were conducted with 25 managers, physicians in charge of the Riks-Stroke, and registered nurses registering local data at the hospitals. Interviews, including aspects of barriers and facilitators within the NQR and the local context, were analysed with content analysis. RESULTS: An NQR can provide vital aspects for facilitating evidence-based practice, for example, local data drawn from national guidelines which can be used for comparisons over time within the organisation or with other hospitals. Major effort is required to ensure that data entries are accurate and valid, and thus the trustworthiness of local data output competes with resources needed for everyday clinical stroke care and quality improvement initiatives. Local stakeholders with knowledge of and interest in both the medical area (in this case stroke) and quality improvement can apply the NQR data to effectively initiate, carry out, and evaluate quality improvement, if supported by managers and co-workers, a common stroke care process and an operational management system that embraces and engages with the NQR data. CONCLUSION: While quality registries are assumed to support adherence to evidence-based guidelines around the world, this study proposes that a NQR can facilitate improvement of care but neither the registry itself nor the reporting of data initiates quality improvement. Rather, the local and general evidence provided by the NQR must be considered relevant and must be applied in the local context. Further, the quality improvement process needs to be facilitated by stakeholders collaborating within and outside the context, who know how to initiate, perform, and evaluate quality improvement, and who have the resources to do so.

Local politico-administrative perspectives on quality improvement based on national registry data in Sweden : a qualitative study using the Consolidated Framework for Implementation Research.

Background. Through a national policy agreement, over 167 million Euros will be invested in the Swedish National Quality Registries (NQRs) between 2012 and 2016. One of the policy agreement¿s intentions is to increase the use of NQR data for quality improvement (QI). However, the evidence is fragmented as to how the use of medical registries and the like lead to quality improvement, and little is known about non-clinical use. The aim was therefore to investigate the perspectives of Swedish politicians and administrators on quality improvement based on national registry data. Methods. Politicians and administrators from four county councils were interviewed. A qualitative content analysis guided by the Consolidated Framework for Implementation Research (CFIR) was performed. Results. The politicians and administrators perspectives on the use of NQR data for quality improvement were mainly assigned to three of the five CFIR domains. In the domain of intervention characteristics, data reliability and access in reasonable time were not considered entirely satisfactory, making it difficult for the politico-administrative leaderships to initiate, monitor, and support timely QI efforts. Still, politicians and administrators trusted the idea of using the NQRs as a base for quality improvement. In the domain of inner setting, the organizational structures were not sufficiently developed to utilize the advantages of the NQRs, and readiness for implementation appeared to be inadequate for two reasons. Firstly, the resources for data analysis and quality improvement were not considered sufficient at politico-administrative or clinical level. Secondly, deficiencies in leadership engagement at multiple levels were described and there was a lack of consensus on the politicians¿ role and level of involvement. Regarding the domain of outer setting, there was a lack of communication and cooperation between the county councils and the national NQR organizations. Conclusions. The Swedish experiences show that a government-supported national system of well-funded, well-managed, and reputable national quality registries needs favorable local politico-administrative conditions to be used for quality improvement; such conditions are not yet in place according to local politicians and administrators.

NDVI With Artificial Neural Networks For SRTM Elevation Model Improvement – Hydrological Model Application

Digital elevation model (DEM) plays a substantial role in hydrological study, from understanding the catchment characteristics, setting up a hydrological model to mapping the flood risk in the region. Depending on the nature of study and its objectives, high resolution and reliable DEM is often desired to set up a sound hydrological model. However, such source of good DEM is not always available and it is generally high-priced. Obtained through radar based remote sensing, Shuttle Radar Topography Mission (SRTM) is a publicly available DEM with resolution of 92m outside US. It is a great source of DEM where no surveyed DEM is available. However, apart from the coarse resolution, SRTM suffers from inaccuracy especially on area with dense vegetation coverage due to the limitation of radar signals not penetrating through canopy. This will lead to the improper setup of the model as well as the erroneous mapping of flood risk. This paper attempts on improving SRTM dataset, using Normalised Difference Vegetation Index (NDVI), derived from Visible Red and Near Infra-Red band obtained from Landsat with resolution of 30m, and Artificial Neural Networks (ANN). The assessment of the improvement and the applicability of this method in hydrology would be highlighted and discussed.