Analytical Dirac-Hartree-Fock-Slater screening function for atoms (Z=1-92)

An analytical approximation, depending on five parameters, for the atomic screening function is proposed. The corresponding electrostatic potential takes a simple analytical form (superposition of three Yukawa potentials) well suited to most practical applications. Parameters in the screening function, determined by an analytical fitting procedure to Dirac-Hartree-Fock-Slater (DHFS) self-consistent data, are given for Z=1¿92. The reliability of this analytical approach is demonstrated by showing that (a) Born cross sections for elastic scattering of fast charged particles by the present analytical field and by the DHFS field practically coincide and (b) one-electron binding energies computed from the independent-particle model with our analytical field (corrected for exchange and electrostatic self-interaction) agree closely with the DHFS energy eigenvalues.

Importance of the embedding environment on the strain within small rings in siliceous materials

The effect of the local environment on the energetic strain within small (SiO)N rings (with N=2,3) in silica materials is investigated via periodic model systems employing density functional calculations. Through comparison of the energies of various nonterminated systems containing small rings in strained and relatively unstrained environments, with alpha quartz, we demonstrate how small ring strain is affected by the nature of the embedding environment. We compare our findings with numerous previously reported calculations, often predicting significantly different small-ring strain energies, leading to a critical assessment of methods of calculating accurate localized ring energies. The results have relevance for estimates of the strain-induced response (e.g., chemical, photo, and radio) of small silica rings, and the propensity for them to form in bulk glasses, thin films, and nanoclusters.

Design concepts for the Cherenkov Telescope Array CTA: an advanced facility for ground-based high-energy gamma-ray astronomy

Ground-based gamma-ray astronomy has had a major breakthrough with the impressive results obtained using systems of imaging atmospheric Cherenkov telescopes. Ground-based gamma-ray astronomy has a huge potential in astrophysics, particle physics and cosmology. CTA is an international initiative to build the next generation instrument, with a factor of 5-10 improvement in sensitivity in the 100 GeV-10 TeV range and the extension to energies well below 100 GeV and above 100 TeV. CTA will consist of two arrays (one in the north, one in the south) for full sky coverage and will be operated as open observatory. The design of CTA is based on currently available technology. This document reports on the status and presents the major design concepts of CTA.

Design concepts for the Cherenkov Telescope Array CTA: an advanced facility for ground-based high-energy gamma-ray astronomy

Ground-based gamma-ray astronomy has had a major breakthrough with the impressive results obtained using systems of imaging atmospheric Cherenkov telescopes. Ground-based gamma-ray astronomy has a huge potential in astrophysics, particle physics and cosmology. CTA is an international initiative to build the next generation instrument, with a factor of 5-10 improvement in sensitivity in the 100 GeV-10 TeV range and the extension to energies well below 100 GeV and above 100 TeV. CTA will consist of two arrays (one in the north, one in the south) for full sky coverage and will be operated as open observatory. The design of CTA is based on currently available technology. This document reports on the status and presents the major design concepts of CTA.

Design concepts for the Cherenkov Telescope Array CTA: an advanced facility for ground-based high-energy gamma-ray astronomy

Ground-based gamma-ray astronomy has had a major breakthrough with the impressive results obtained using systems of imaging atmospheric Cherenkov telescopes. Ground-based gamma-ray astronomy has a huge potential in astrophysics, particle physics and cosmology. CTA is an international initiative to build the next generation instrument, with a factor of 5-10 improvement in sensitivity in the 100 GeV-10 TeV range and the extension to energies well below 100 GeV and above 100 TeV. CTA will consist of two arrays (one in the north, one in the south) for full sky coverage and will be operated as open observatory. The design of CTA is based on currently available technology. This document reports on the status and presents the major design concepts of CTA.

Estudo da geometria da uréia por métodos ab initio e simulação computacional de líquidos

A study was carried out on the urea geometries using ab initio calculation and Monte Carlo computational simulation of liquids. The ab initio calculated results showed that urea has a non-planar conformation in the gas phase in which the hydrogen atoms are out of the plane formed by the heavy atoms. Free energies associated to the rotation of the amino groups of urea in water were obtained using the Monte Carlo method in which the thermodynamic perturbation theory is implemented. The magnitude of the free energy obtained from this simulation did not permit us to conclude that urea is non-planar in water.

Optimised Utilization of Bioenergy in Poland

The aim of the study was to ford out the availability of biomasses, which are available for energy production, in Poland. Biomasses which were examined were forest residues and surplus straw. Availability was examined by 16 Polish voivodeships, which are provinces in Poland. After fording out the amounts of biomasses for energy production was examined the need of biomass in the biggest CHP plants in Poland. It was expected that all the plants uses 15 % of biomass as the fuel. In the first parts of the report are explained the legislation which effects to biomass use in energy production in EU level and in Polish level. Also the combustion methods best for biomasses are explained by examples. After this, is studied the general situation of renewable energy use in Poland and the facts about the country. In the last parts it's explained the calculations and is shown the example cases. When it was found out the needs and supply of biomass it was examined by examples how it could be transported to the plants from the producers. Also was examined costs effected, if there were logistical terminals between the producer and the end user. The estimation was done by setting prices for the biomass, and fording out average costs for producing and transporting biomass. There are a lot of surplus biomasses in Poland which could be used for energy production, and this is a one way to reach the goals that EU has set of renewable energies. But because biomasses doesn't have such a good calorific value, it isn't worth able to transport it very long distances. In the research was set the prices for producer 9€/MWh and for end user 15€/MWh, the maximum transportation distance for forest residues was 52 km and for straw 56 km. These are example estimations and it has to be remembered that there are a lot of factors that makes inaccurate. The model is really sensitive and by changing one parameter the results change a lot.

Decomposição térmica do bicarbonato de sódio: do processo Solvay ao diagrama tipo Ellingham

A didactic experiment based on the thermal decomposition of sodium bicarbonate using a reagent found in the marketplace is proposed. The reaction products are identified by qualitative tests and stoichiometric calculations. The thermal stability of carbonates and the influence of lattice energies are discussed, emphasizing periodic trends in the alkali and alkaline earth families. The industrial importance of the reaction is also explored.

Análise teórica da interação de CO, CO2 e NH3 com ZnO

This paper presents a study of the interaction of small molecules with ZnO surfaces by means of theoretical methods. The AM1 semi-empirical method was used for optimizing the geometric parameters of adsorbed molecules. The optimized AM1 structures were used in the calculations of the ab initio RHF method with the 3-21G* basis set. The interaction of CO, CO2 and NH3 molecules were studied with (ZnO)22 and (ZnO)60 cluster models. We have analyzed the interaction energy, SCF orbital energies, Mulliken charges and the density of states (DOS).

Dependência das vias de dissociação unimolecular com a energia interna da molécula de éter dimetílico

Internal energy dependence of the competitive unimolecular dissociation channels of dimethyl ether were studied with the statistical RRKM formalism. The C-O and C-H fission reactions and the 1,2-H and 1,3-H shifts, and 1,1-H2 and 1,3-H2 molecular eliminations are discussed as a function of energy dependence of k a(E*), the microcanonical rate constant for production of transition states. C-O fission is the dominant process while reaction channels involving C-H fission, 1,1-H2 and 1,3-H2 elimination and production of MeOH should be competitive at energies around 400 kJ mol-1. The less favorable process is the channel of CH4 formation.

Celulas solares y sistemas fotovoltaicos. Manual de prácticas

Manual de prácticas de la asignatura optativa

Estrutura e propriedades de elipticinas

The ellipticines constitute a broad class of molecules with antitumor activity. In the present work we analyzed the structure and properties of a series of ellipticine derivatives in the gas phase and in solution using quantum mechanical and Monte Carlo methods. The results showed a good correlation between the solvation energies in water obtained with the continuum model and the Monte Carlo simulation. Molecular descriptors were considered in the development of QSAR models using the DNA association constant (log Kapp) as biological data. The results showed that the DNA binding is dominated by electronic parameters, with small contributions from the molecular volume and area.

Estudo espectroscópico de complexos de Eu3+, Tb3+ E Gd3+ com ligantes derivados de ácidos dicarboxílicos

Complexes of Eu3+, Tb3+ and Gd3+ with dipicolinic acid, chelidamic acid and chelidonic acid have been synthesized in order to study the effect of the substituent groups on the luminescence of the lanthanide complexes. The luminescence of the Eu3+ and Tb3+ complexes was quantified by quantum yield measurements. The complexes of Gd3+ have been used to determine the energies of the triplet states of the ligands. The Tb3+ complex synthesized with dipicolinic acid presented the highest quantum yield due to the energy difference between the triplet state of the dipicolinic acid and the emitting level of the Tb3+ ion.

Paperin pintaenergian vaikutus painovärin tarpeeseen

Työn tavoitteena oli selvittää pintaenergian vaikutus painovärin tarpeeseen IGT-laboratoriopainokoneella. Lisäksi selvitettiin onko karheudella vaikutusta kontaktikulmamittaukseen. Työ koostui kirjallisuusosasta ja kokeellisesta osasta. Kirjallisuusosassa tarkasteltiin aihepiiriä koskevia teorioita ja aiempia tutkimuksia. Kokeellisessa osassa valmistettiin laboratoriomittakaavassa pintaenergialtaan ja karheudeltaan erilaisia papereita. Pintaenergiaa muuteltiin kolmen erilaisen massaliiman ja kahden erilaisen pintaliiman avulla. Paperin karheutta säädettiin kalanteroinnilla. Papereista mitattiin pintaominaisuuksia, nesteen ja paperin välinen kontaktikulma, sekä suoritettiin painatuskokeita. Pintaenergia laskettiin kirjallisuudesta löytyneiden teorioiden perusteella ja näiden pintaenergian laskemismenetelmien käyttökelpoisuutta pintaenergian määrittämiseen selvitettiin. Lisäksi tutkittiin pintaenergian vaikutusta painovärin tarpeeseen. Tämä työ selvästi osoittaa, että yhden, kahden ja kolmen komponentin menetelmällä ja nesteitä vaihtelemalla saadaan erilaisia pintaenergian tuloksia. Pintaenergian määrittämiseen vaikuttaa myös kontaktikulmamittausten hankaluus ja kontaktikulman suuri vaihtelu, joka vaikuttaa koko mittaussarjan luotettavuustarkasteluun. Lisäksi paperin karheudella ja huokoisuudella oli merkitystä kontaktikulmamittaukseen.

Chorros relativistas de origen estelar: los microcuasares

Galactic microquasars are certainly one of the most recent additions to the field of high energy Astrophysics. These new objects are just X-ray binaries with the ability to generate relativistic jets and their interest has been growing during the last decade. Today, they represent primary targets for all space based observatories working in the X-ray and [gamma]-ray domains. Behind such interest, there is hope that their study will assist us to understand some of the analog phenomena observed in distant quasars and active galactic nuclei, wich share with microquasars practically the same scaled-up physics. Microquasars are also believed to be among the different kind of sources responsible for the violent and ever changing appearance of the [gamma]-ray ski. In this paper we review the general situation of the microquasar topic, their identification and study, including comments on the recent observational and theoretical discoveries most relevant in our opinion.