Vibrational spectra of α-amino acids in the zwitterionic state in aqueous solution and the solid state: DFT calculations and the influence of hydrogen bonding

The zwitterionic forms of the two simplest alpha-amino acids, glycine and l-alanine, in aqueous solution and the solid state have been modeled by DFT calculations. Calculations of the structures in the solid state, using PW91 or PBE functionals, are in good agreement with the reported crystal structures, and the vibrational spectra computed at the optimized geometries provide a good fit to the observed IR and Raman spectra in the solid state. DFT calculations of the structures and vibrational spectra of the zwitterions in aqueous solution at the B3-LYP/cc-pVDZ level were found to require both explicit and implicit solvation models. Explicit solvation was modeled by inclusion of five hydrogen-bonded water molecules attached to each of the five possible hydrogen-bonding sites in the zwitterion and the integration equation formalism polarizable continuum model (IEF-PCM) was employed, providing a satisfactory fit to observed IR and Raman spectra. Band assignments are reported in terms of potential-energy distributions, which differ in some respects to those previously reported for glycine and l-alanine.

Net energy analysis of a solar combi system with Seasonal Thermal Energy Store

EU targets require nearly zero energy buildings (NZEB) by 2020. However few monitored examples exist of how NZEB has been achieved in practise in individual residential buildings. This paper provides an example of how a low-energy building (built in 2006), has achieved nearly zero energy heating through the addition of a solar domestic hot water and space heating system (“combi system”) with a Seasonal Thermal Energy Store (STES). The paper also presents a cumulative life cycle energy and cumulative life cycle carbon analysis for the installation based on the recorded DHW and space heating demand in addition to energy payback periods and net energy ratios. In addition, the carbon and energy analysis is carried out for four other heating system scenarios including hybrid solar thermal/PV systems in order to obtain the optimal system from a carbon efficiency perspective.

Vers des assemblages de complexes métalliques oligonucléaires, servant d’antenne solaire au niveau moléculaire

Les fichiers additionnels sont les données cristallographiques en format CIF. Voir le site de la Cambridge Crystallographic Data Centre pour un visualiseur: http://www.ccdc.cam.ac.uk

Electronic structure of porphyrin-based metal-organic frameworks and their suitability for solar fuel production photocatalysis

Metal-organic frameworks (MOFs) can be exceptionally good catalytic materials thanks to the presence of active metal centres and a porous structure that is advantageous for molecular adsorption and confinement. We present here a first-principles investigation of the electronic structure of a family of MOFs based on porphyrins connected through phenyl-carboxyl ligands and AlOH species, in order to assess their suitability for the photocatalysis of fuel production reactions using sunlight. We consider structures with protonated porphyrins and those with the protons exchanged with late 3d metal cations (Fe2+, Co2+, Ni2+, Cu2+, Zn2+), a process that we find to be thermodynamically favorable from aqueous solution for all these metals. Our band structure calculations, based on an accurate screened hybrid functional, reveal that the bandgaps are in a favorable range (2.0 to 2.6 eV) for efficient adsorption of solar light. Furthermore, by approximating the vacuum level to the pore center potential, we provide the alignment of the MOFs’ band edges with the redox potentials for water splitting and carbon dioxide reduction, and show that the structures studied here have band edges positions suitable for these reactions at neutral pH.

Economic Evaluation of a Solar Charged Thermal Energy Store for Space Heating

A thermal energy store corrects the misalignment of heating demand in the winter relative to solar thermal energy gathered in the summer. This thesis reviews the viability of a solar charged hot water tank thermal energy store for a school at latitude 56.25N, longitude -120.85W

The effect of colour on the thermal performance of building integrated solar collectors

The use of solar collectors with coloured absorbers for water heating is an area of particular interest when considering their integration with buildings. By matching the absorber colour with that of the roof or façade of the building, it is possible to achieve an architecturally and visually pleasing result. Despite the potential for the use of coloured absorbers, very little work has been undertaken in the field.

In this study, the thermal performance of a series of coloured (ranging from white to black), building integrated solar collectors for water heating was examined both theoretically and experimentally. Subsequently, the annual solar fraction for typical water heating systems with coloured absorbers was calculated. The results showed that coloured solar collector absorbers can make noticeable contributions to heating loads. Furthermore, although their thermal efficiency is lower than highly developed selective coating absorbers, they offer the advantage of improved aesthetic integration with buildings.

Potential and costs for the production of electrolytic hydrogen in alcohol and sugar cane plants in the central and south regions of Brazil

This project verified the potential for the production of hydrogen via water electrolysis by using the exceeding electrical energy resultant from alcohol and sugar plants that use sugar cane bagasse as fuel. The studies were carried out in cogeneration plants authorized by the Electrical Energy National Agency (ANEEL). The processing history of sugar cane considered was based on the 2006/2007 harvests. The total bagasse produced, electrical energy generated and exceeding electrical energy in a year were calculated. It was obtained an average energy consumption value of 5.2 kWh Nm(-3) and the hydrogen production costs regarding the amount of sugar cane processed that ranged from US$ 0.50 to US$ 0.75 Nm(-3). The results pointed that the costs for the production of hydrogen via the bagasse exceeding energy are close to the production costs that use other sources of energy. As the energy generated from the bagasse is a renewable one, this alternative for the production of hydrogen is economical and environmentally viable. (C) 2008 International Association for Hydrogen Energy. Published by Elsevier Ltd. All rights reserved.

Desinfecção solar de água para comunidades de baixa renda

The use of solar energy for water disinfection, and is accessible to disadvantaged communities because of its low cost, has the advantage of using disposable materials such as bottles of polyethylene terephthalate (PET). We present a study that used two methods of disinfection: the methodology proposed by the project Solar Water Disinfection (SODIS), which consisted of water disinfection by solar radiation and temperature and the methodology which the temperature of the water for disinfection. In both, we seek to eliminate microorganisms that cause serious diseases such as dysentery, typhoid, cholera, etc. Water samples were collected in the community of Bass, where the population has low income and the incidence of waterborne diseases is high. The experiments were divided into two stages. In step 1 we studied the feasibility of disinfection and in step 2 the feasibility of the pilot plant to obtain adequate levels of disinfection temperatures desired. The results showed the efficiency of the disinfection process, reaching an average of 80 to 100% death of microorganisms, but regrowth was observed in some samples. Finally on the good results of stage 1, is designed and built and tested in an experimental pilot plant, which has shown to be feasible to promote water disinfection through the use of solar energy. The water after treatment is in accordance with the limits established by Brazilian legislation for clean water, maintaining a positive performance for the disinfection and acceptable levels of bacterial regrowth

Análise da viabilidade econômica de um sistema de aquecimento solar de água para uma empresa do setor hoteleiro

This paper presents an analysis of technical and financial feasibility of the use of a solar system for water heating in a fictitious hotel located in the Northeast region. Thereunto it is used techniques of solar collectors´ sizing and methods of financial mathematics, such as Net Present Value (NPV), Internal Rate of Return (IRR) and Payback. It will also be presented a sensitivity analysis to verify which are the factors that impact the viability of the solar heating. Comparative analysis will be used concerning three cities of distinct regions of Brazil: Curitiba, Belém and João Pessoa. The viability of using a solar heating system will be demonstrated to the whole Brazil, especially to the northeast region as it is the most viable for such an application of solar power because of its high levels of solar radiation. Among the cities examined for a future installation of solar heating systems for water heating in the hotel chain, João Pessoa was the one that has proved more viable.

Estudo da viabilidade da destilação solar para polimento de águas produzidas de petróleo

This work study of solar distillation feasibility in effluent of petroleum industry: produced water, making possible your reuse for irrigation of oleaginous cultures or fodder crops or in steam generation, as well the transport phenomena involved. The methodology for development of this project was to characterize the effluent to be treated and to accomplish physical and chemical analysis in the distilled, to build distillation equipment, concomitant operation of both equipments and implementation of data processing and economical evaluation. The methodology used for all parameters is outlined in APHA (1998) and sampling of the type compound. The feeding of distillation equipment was performed with treated effluent from UTPF of Guamaré. The temperature was monitored throughout the distillers and during the time of operation. The distillers feed occur, as a rule, for sifon. The distillers were operated by a period of 17 months between July 2007 and February 2009, in which 40 experiments were performed. The radiation and temperature datas were acquired in the INPE s site and the temperature inside of the distillers was registered by DATALOGGER Novus. The rates of condensation (mL / min) were determined by measuring of the flow in a graduate test tube of 10 mL and a chronometer. We used two simple solar effect distillers of passive type with different angles in coverage: 20 ° and 45 °. The results obtained in this study and the relevant discussions are divided into six topics: sample characterization and quality of distilled; construction of distillers; operation (data, temperature profile), climatic aspects, treatment of data and economical analysis. Results obtained can be inferred that: the energy loss by the adoption of vessel glass was not significant, however, complicates the logistics of maintenance the equipment on a large scale. In the other hand, the surface of the tub with a glass shield on the equipment deterioration, both devices showed similar performance, so there is not justified for use of equipment 450. With regard to the climatological study it was verified that the Natal city presents monthly medium radiation varying in a range between 350 and 600 W/m2, and medium of wind speed of 5 m / s. The medium humidity is around 70% and rainfall is very small. The regime of the system is transient and although it has been treated as a stationary system shows that the model accurately represents the distillers system's 20 degrees. The quality of the distilled with regard to the parameters evaluated in this study is consistent with the Class 3 waters of CONAMA (Resolution 357). Therefore we can conclude that solar distillation has viability for treat oilfield produced water when considered the technical and environmental aspects, although it is not economically viable

Penetration of 38% hydrogen peroxide into the pulp chamber in bovine and human teeth submitted to office bleach technique

This study evaluated the pulp chamber penetration of peroxide bleaching agent in human and bovine teeth after office bleach technique. All the teeth were sectioned 3 mm apical of the cement-enamel junction and were divided into 2 groups, A (70 third human molars) and B (70 bovine lateral incisors), that were subdivided into A1 and B1 restored by using composite resin, A2 and B2 by using glass ionomer cement, and A3 and B3 by using resin-modified glass ionomer cement; A4, A5, B4, and B5 were not restored. Acetate buffer was placed in the pulp chamber, and the bleaching agent was applied for 40 minutes as follows: A1-A4 and B1-B4, 38% hydrogen peroxide exposure and A5 and B5, immersion into distilled water. The buffer solution was transferred to a glass tube in which leuco crystal violet and horseradish peroxidase were added, producing a blue solution. The optical density of the blue solution was determined by spectrophotometer and converted into microgram equivalents of hydrogen peroxide. Data were submitted to analysis of variance and Dunnett, Kruskal-Wallis, and Tukey tests (5%). A higher level of hydrogen peroxide penetrated into the pulp chamber in resin-modified glass ionomer cements in bovine (0.79 +/- 0.61 mu g) and human (2.27 +/- 0.41 mu g) groups. The bleaching agent penetration into the pulp chamber was higher in human teeth for any experimental situation. The penetration of the hydrogen peroxide depends on restorative materials, and under the conditions of this study human teeth are more susceptible to penetration of bleaching agent into the pulp chamber than bovine teeth.

Desinfecção da água utilizando aquecimento solar

Pós-graduação em Agronomia (Energia na Agricultura) - FCA

Determinação da eficiência de um coletor solar plano com aletas de vidro

Pós-graduação em Agronomia (Energia na Agricultura) - FCA

Análise numérica da convecção natural em dispositivos solar integrados coletor-tanque

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Utilização de procedimentos multivariados no consumo de água e energia elétrica em habitações sociais com sistema de aquecimento solar

Pós-graduação em Agronomia (Energia na Agricultura) - FCA