Electron transfer pathways from quantum dynamics simulations.

This work explores the possibility of simulating an electron transfer process between a donor and an acceptor in real time using time-dependent density functional theory electron dynamics. To achieve this objective, a central issue to resolve is the definition of the initial state. This must be a non-equilibrium electronic state able to trigger the charge transfer dynamics; here, two schemes are proposed to prepare such states. One is based on the combination of the density matrices of the donor and acceptor converged separately with appropriate charges (for example, -1 for the donor and +1 for the acceptor). The second approach relied on constrained DFT to localize the charge on each fragment. With these schemes, electron transfer processes are simulated in different model systems of increasing complexity: an atomic hydrogen dimer, a polyacetylene chain, and the active site of the T. cruzi hybrid type A heme peroxidase, for which two possible electron transfer paths have been postulated. For the latter system, the present methodology applied in a hybrid Quantum Mechanics - Molecular Mechanics framework allows us to establish the relative probabilities of each path and provides insight into the inhibition of the electron transfer provoked by the substitution of tryptophan by phenylalanine in the W233F mutant.

[Risk perception of the building population]. / La percezione del rischio nella popolazione edile.

The development of a new measure to investigate risk perception in afield setting as building was the aim of this work. Workers' cognitive representation of risk and relation among ris perception, risk-acceptance and risk taking was the goals of the measure. The methodological approach for the measure development was the psychometric paradigm (Fischhoff, Slovic, Lichtenstein, Read e Combs, 1978). A first data collection in field context demonstrates measure's validity and reliability.

[Intervention methodology for training and information for workers of the building sector]. / Metodologie di intervento per la formazione e l'informazione dei lavoratori nel settore edile.

Regarding the seriousness of work-accident in Gorizia district, various organizations as ASL 2 "Isontina" (local health agency), INAIL of Friuli Venezia Giulia (National Institute for occupational accident insurance), trade unions and trade associations created a organization called "Observatory for Working-accidents and Professional Illness Prevention". The aim of this association is the promotion of safety in working environment. Diffusing importance of safety in building trade was the first projects of Observatory. So, Observatory carried an initiative to make more aware the workers. Than, it organized training courses for building workers. Moreover, the construction of an informative pamphlet on risks in building trade was made. For some experimental investigation, Observatory works with Department of Psychology, University of Trieste.

Using a plant hormone and a thioligand to improve phytoremediation of Hg-contaminated soil from a petrochemical plant.

Mercury-contaminated soils from a petrochemical plant in southern Italy were investigated to assess the phytoextraction efficiency of crop plants treated with the phytohormone, cytokinine (CK foliar treatment), and with the thioligand, ammonium thiosulfate (TS, soil application). Plant biomass, evapotranspiration, Hg uptake and distribution in plant tissues following treatment were compared. Results indicate the effectiveness of CK in increasing plant biomass and the evapotranspiration rate while TS treatment promoted soil Hg solubility and availability. The simultaneous addition of CK and TS treatments increased Hg uptake and translocation in both tested plants with up to 248 and 232% in Brassica juncea (Indian mustard) and Helianthus annuus (sunflower) respectively. B. juncea was more effective in Hg uptake, whereas H. annuus gave better response regarding plant biomass production. The effectiveness of the treatments was confirmed by the calculation of Hg phytoextraction and evaluation of labile-Hg residue in the soil after plant growth. In one growing cycle the plants subject to simultaneous CK and TS treatment significantly reduced labile-Hg pools that were characterized by the soil sequential extraction, but did not significantly affect the pseudototal metal content in the soil. Results support the use of plant growth regulators in the assisted phytoextraction process for Hg-contaminated soils.

Strategies to use phytoextraction in very acidic soil contaminated by heavy metals.

In microcosm experiments, the use of inorganic and organic amendments has been studied as potential agents to reduce heavy metal bioavailability in an acidic soil highly contaminated by Cu, Zn and Ni, that has to be remediated by phytoremediation. The concentrations of heavy metals in the original soil (O-Soil) produced phytotoxic effects with a strong reduction in biomass yield that hinder the utilization of this technology. To overcome phytotoxicity the use of three immobilizing agents was evaluated. The results obtained showed that all the strategies decreased the mobile fractions of heavy metals in soil and increased the metal removal efficiency. In the case of Brassica juncea the best results for Zn and Ni were obtained after zeolites addition (Z-Soil) with an increase of about 6 times with respect to the value found in the O-Soil. In the case of Cu, the more efficient treatment was Ca(OH)(2) addition (Ca-Soil). The B. juncea plants accumulated Cu amounts 8 times greater than in the O-Soil. For this metal, relevant results were obtained also with compost, that increased the amount of Cu in the plants of 7 times with respect to the O-Soil. Similar results were obtained with Helianthus annuus the highest Zn and Ni accumulation was detected in the Z-Soil and compost-treated soils (C-Soil), with an increase of nearly 11 times with respect to the accumulation in the O-Soil. In the case of Cu the highest increase of total uptake was found in the C-Soil: 28 times higher than in the O-Soil. Total accumulation in Poa annua plants showed the highest removal efficiency in the Z-Soil for all metals. The values obtained increased of 4, 11 and 12 times for Cu, Zn and Ni, respectively.

Fontes energéticas vegetais para juvenis de jundiá e carpa / Plant-energy sources for jundiá and carp juvenile

Para avaliar o desempenho, o metabolismo e a composição corporal de juvenis de jundiá (Rhamdia quelen) e de carpa húngara (Cyprinus carpio) alimentados com fontes energéticas vegetais, foi conduzido experimento de 60 dias. Três dietas compostas por aveia descascada, farelo de arroz desengordurado estabilizado (FADE) ou por farelo de trigo e milho (dieta-controle) foram ofertadas três vezes ao dia a 360 juvenis de jundiá (5,59±0,06g) ou de carpa húngara (5,82±0,14g) distribuídos em 18 tanques (280L), totalizando nove tanques por espécie. Não foram observadas diferenças significativas no desempenho das espécies estudadas. Em relação aos parâmetros metabólicos, as menores concentrações séricas de colesterol total no jundiá foram verificadas nas dietas com aveia (214,49mg/dL) e FADE (216,3mg/dL), enquanto para a carpa húngara as menores concentrações observadas foram nos peixes alimentados com FADE (222,54mg/dL). Quanto à composição centesimal, os valores de gordura no filé foram menores nos jundiás dos tratamentos controle (3,76%) e aveia (3,95%). A inclusão de aveia proporcionou menor deposição de gordura corporal em ambas as espécies. Conclui-se que 20% de aveia descascada ou de farelo de arroz desengordurado podem ser incluídos na dieta de juvenis de jundiá e de carpa húngara sem prejuízos para o crescimento.

In order to evaluate the performance, metabolism and body composition of jundiá (Rhamdia quelen) and common carp (Cyprinus carpio) juvenile fed with plant-energy sources, the experiment was conducted during 60 days. Three diets composed of husked oats, defatted rice bran stabilized (FADE) or wheat bran and corn (control diet) were provided three times daily to 360 jundiá juveniles (5.59±0.06g) or common carp (5.82±0.14g) distributed into 18 tanks (280L), totaling nine tanks per species. There were no significant differences in performance parameters in both species. For metabolic parameters, the lowest serum levels of total cholesterol in jundiá were observed in diets containing oats (214,49mg/dL) and FADE (216,3mg/dL), while for the common carp the lowest levels were observed in fish fed FADE (222,54mg/dL). As for the composition, the fat in the fillet was lower in the jundiá from control (3,76%) and oats (3,95%) treatments, providing the lowest body fat deposition in both species. The inclusion of oats showed lower body fat deposition in both species. It is concluded that the inclusion of 20% stabilized husked oats or defatted rice bran in the diet of jundiá and common carp juvenile does no harm to growth.

Crescimento de juvenis de jundiá (Rhamdia quelen) com diferentes proporções de amilose: amilopectina na dieta / Growth of jundiá juveniles (Rhamdia quelen) with different proportions of amylose:amylopectin in diet

Crescimento e características de carcaça do jundiá (Rhamdia quelen) foram avaliados após 60 dias de alimentação com diferentes proporções de amilose:amilopectina na dieta. Foram criados 240 peixes (peso inicial de 34,3±4,3g) em sistema de recirculação de água constituído de 12 unidades experimentais de 280L. Foram testadas três dietas com as proporções amilose:amilopectina de: T417 = com 26 por cento de amilose, T416 = com 16 por cento de amilose e TMOCHI = com 0 por cento de amilose. Os peixes foram alimentados duas vezes por dia, às 8h e 30min e às 16 horas. A cada 15 dias, foram feitas biometrias para ajuste da quantidade de alimento ofertado. A proporção amilose:amilopectina no amido das dietas não influenciou o crescimento, os rendimentos de carcaça e a composição corporal dos peixes. Conclui-se que o jundiá tem potencial para utilizar fontes de amido compostas por até 26 por cento de amilose sem alterar a digestibilidade dos nutrientes e a deposição de gordura.

The growth and carcass traits of jundiá (Rhamdia quelen) after 60 days being fed with different amylose:amylopectin ratio in diet were evaluated. Two hundred and forty fish (initial weight of 34.3±4.3g) were raised in water re-use system with 12 units of 280L. Three diets were tested with amylose:amylopectin ratios: T417 = 26 percent amylose, T416 = 16 percent amylose and TMOCHI = 0 percent amylose. The fish were fed twice a day at 8:30 and 16:00h. Every 15 days the amount of food offered was ajusted. The amylose:amylopectin ratio in the starch of the diet did not affect growth, carcass and body composition of fish. This demonstrates that the jundiá has the potential to use starchy sources consisting of up to 26 percent amylose without altering the digestibility of nutrients and fat deposition.

Desempenho e composição dos filés de jundiás (Rhamdia quelen) submetidos a diferentes dietas na fase de recria / Performance and fillet composition of jundiá (Rhamdia quelen) submitted to different diets in the rearing

Avaliaram-se o crescimento e a composição dos filés de juvenis de jundiá após 90 dias de alimentação com dietas contendo diferentes fontes protéicas. Foram utilizados 540 peixes, peso inicial=15,0±0,62g; comprimento inicial=11,98±0,35cm, distribuídos ao acaso em 18 tanques (30 peixes/tanque) com sistema de recirculação de água. Foram testadas seis dietas: 1 - farinha de carne e ossos + levedura (CL), 2 - farelo de soja + levedura (SL), 3 - farelo de soja (S), 4 - farinha de carne e ossos + farelo de soja (CS), 5 - farinha de peixe + levedura (PL) e 6 - farinha de peixe + farelo de soja (PS). Avaliaram-se: peso, comprimento total, taxa de crescimento específico, fator de condição, sobrevivência, conversão alimentar aparente, taxa de eficiência protéica e consumo diário. Também foram analisadas as composições do filé - umidade, proteína, lipídios, cinzas -, as taxas de deposição de proteína e gordura, além dos rendimentos de filé e carcaça. Maiores pesos, 111,5 e 108,6g, comprimento total, 22,6 e 21,6cm, e taxa de crescimento específico, 2,1 e 2,2 por cento/dia, foram observados nos peixes alimentados com as dietas CS e PS. Os peixes alimentados com CS e PS também apresentaram maior deposição de proteína, 69,8 e 71,5mg/dia, e lipídios, 77,2 e 78,3mg/dia. A sobrevivência foi menor na dieta PS, 92,9 por cento. Os maiores rendimentos de carcaça foram observados nos peixes alimentados com PS e PL, 82,9 e 82,7 por cento, e o menor rendimento de filé ocorreu na dieta CL, 34,1 por cento.

The growth and fillet composition of jundiá juveniles after 90 days being fed with diets containing different protein sources were evaluated. Five hundred and forty fish (initial weight: 15.00±0.62g; initial length: 11.98±0.35cm) were randomly distributed in 18 tanks (30 fish/tank), in a water re-use system. Six diets were tested: 1- meat and bone meal + yeast (CL), 2- soybean meal + yeast (SL), 3- soybean meal (S), 4- meat and bone meal + soybean meal (CS), 5- fish meal + yeast (PL,) and 6- fish meal + soybean meal (PS). The following parameters were evaluated: weight, total length, specific growth rate, condition factor, survival, feed conversion ratio, protein efficiency ratio, and daily consumption. Fillet composition (moisture, protein, lipid, and ash), protein and lipid depositions ratios, carcass and fillet yields were also determined. The highest values of weight (111.5 and 108.6g), total length (22.6 and 21.6cm), and specific growth rate (2.1 and 2.2 percent/day), were observed in fish fed CS and PS diets. Fish fed CS and PS diets also showed the highest protein (69.8 and 71.5mg/day), and lipid depositions (77.2 and 78.3mg/day). Survival was smaller in fish fed diet PS (92.86 percent). The highest values of carcass yield were observed in fish fed PL and PS diets (82.9 and 82.7 percent), and the lower fillet yield was observed in CL diet (34.1 percent).