Sabbatical stay at CREVER, University Rovira i Virgili

A three-year research proposal of international impact and quality was developed between the author and CREVER researchers, taking into account the infrastructure and research lines already being carried out at CREVER. The project is related to the study of new mixtures in thermal activated systems, by the addition of a third component to help the heat transfer processes. The project proposes the use of water and lithium nitrate as absorbents in ternary ammonia mixtures, varying the concentration with the objective of optimising the mixture for solar air conditioning purposes. Also, the research proposal will promote an intensive collaboration in the following years between CREVER and The Centro de Investigación en Energía-UNAM, Mexico.

The mapping of the local contributions of Fermi and Coulomb correlation into intracule and extracule density distributions

The contributions of the correlated and uncorrelated components of the electron-pair density to atomic and molecular intracule I(r) and extracule E(R) densities and its Laplacian functions ∇2I(r) and ∇2E(R) are analyzed at the Hartree-Fock (HF) and configuration interaction (CI) levels of theory. The topologies of the uncorrelated components of these functions can be rationalized in terms of the corresponding one-electron densities. In contrast, by analyzing the correlated components of I(r) and E(R), namely, IC(r) and EC(R), the effect of electron Fermi and Coulomb correlation can be assessed at the HF and CI levels of theory. Moreover, the contribution of Coulomb correlation can be isolated by means of difference maps between IC(r) and EC(R) distributions calculated at the two levels of theory. As application examples, the He, Ne, and Ar atomic series, the C2-2, N2, O2+2 molecular series, and the C2H4 molecule have been investigated. For these atoms and molecules, it is found that Fermi correlation accounts for the main characteristics of IC(r) and EC(R), with Coulomb correlation increasing slightly the locality of these functions at the CI level of theory. Furthermore, IC(r), EC(R), and the associated Laplacian functions, reveal the short-ranged nature and high isotropy of Fermi and Coulomb correlation in atoms and molecules

The synthesis of 1,2,3,6,6a,7-hexahydro-7-methyl-5-imino-1H-pyrrolo[1,2-c]imidazolo[5,4-b]indole

N-3-(1-Methylindol-3-yl)propan-N-(2,2,2-trichloroethoxysulfonyl)guanidine was synthesized from 3-formyl-1-methylindole in six steps and subjected to conditions intended to convert the side-chain into a 2-iminotetrahydropyrimidine- containing product, of relevance to a possible synthesis of the aplicyanins. An alternative reaction course was observed, resulting in the formation of a new tetracyclic system.

The synthesis of 1,2,3,6,6a,7-hexahydro-7-methyl-5-imino-1H-pyrrolo[1,2-c]imidazolo[5,4-b]indole

N-3-(1-Methylindol-3-yl)propan-N-(2,2,2-trichloroethoxysulfonyl)guanidine was synthesized from 3-formyl-1-methylindole in six steps and subjected to conditions intended to convert the side-chain into a 2-iminotetrahydropyrimidine- containing product, of relevance to a possible synthesis of the aplicyanins. An alternative reaction course was observed, resulting in the formation of a new tetracyclic system.

The mapping of the local contributions of Fermi and Coulomb correlation into intracule and extracule density distributions

The contributions of the correlated and uncorrelated components of the electron-pair density to atomic and molecular intracule I(r) and extracule E(R) densities and its Laplacian functions ∇2I(r) and ∇2E(R) are analyzed at the Hartree-Fock (HF) and configuration interaction (CI) levels of theory. The topologies of the uncorrelated components of these functions can be rationalized in terms of the corresponding one-electron densities. In contrast, by analyzing the correlated components of I(r) and E(R), namely, IC(r) and EC(R), the effect of electron Fermi and Coulomb correlation can be assessed at the HF and CI levels of theory. Moreover, the contribution of Coulomb correlation can be isolated by means of difference maps between IC(r) and EC(R) distributions calculated at the two levels of theory. As application examples, the He, Ne, and Ar atomic series, the C2-2, N2, O2+2 molecular series, and the C2H4 molecule have been investigated. For these atoms and molecules, it is found that Fermi correlation accounts for the main characteristics of IC(r) and EC(R), with Coulomb correlation increasing slightly the locality of these functions at the CI level of theory. Furthermore, IC(r), EC(R), and the associated Laplacian functions, reveal the short-ranged nature and high isotropy of Fermi and Coulomb correlation in atoms and molecules

Estudi del contingut en compostos nitrogenats del most de D.O. Empordà i la seva relació amb diferents varietats i condicions climàtiques

El nitrogen i totes les seves possibles formes són un component important en la composició del most i juga un paper fonamental en la transformació del most en vi. El seu contingut al most es pot veure que varia a través de molts factors externs a la planta, ja sigui per l’acció de l’home o per causes alienes a ell. Es per aquesta raó que els objectius del treball són els següents: - Determinació de la concentració de tres tipus de compostos nitrogenats que es troben al most (NTOTAL, NASSIMILABLE, NORGÀNIC). - Comparació dels resultats dels diferents compostos en relació d’altres mostres analitzades en d’altres zones. - Influència que hi ha entre la meteorologia i la concentració de compostos nitrogenats que formen el raïm. Aquests, doncs, són els objectius del projecte ja que aquests compostos nitrogenats són de gran importància en la dinàmica fermentativa del most, i segons les dades consultades no s’hauria efectuat cap estudi similar en mostos de l’Empordà

Estudo de compostos orgânicos em lixiviado de aterros sanitários por EFS e CG/EM

The main purpose of this work was the qualitative study of organic compounds in landfill leachate. The samples were collected from a sanitary landfill located at Gravataí, a southern Brazilian city, that receive both, industrial and domestic refuse. The samples were submitted to solid phase extraction (SPE) with XAD-4 resin as the stationary phase. The instrumental analysis was performed by Gas Chromatography with a Mass Spectrometry Detector (GC/MSD). The compounds achieved in the SPE extracts were tentatively identified by the GC/MS library. It was found several oxygen and nitrogen compounds like carboxylic acids, ketones, amines and amides. Sulfur compounds and phthalate esters are also identified.

Determinação de compostos carbonilados e carboxilados em derivados de petróleo

Although metals and nitrogen/sulfur compounds have been the main concern of the petroleum industry, issues concerning the harmful effects on catalysts poisoning and product contamination by other contaminants such as oxygen-containing compounds have been raised. Trace amounts of carbonyl and carboxyl compounds in petroleum products can lead to catalyst poisoning. Additionally, oxygenates may be present in final polyethylene and polypropylene resins, affecting the quality of food packaging. In this work, we reviewed potential analytical approaches for oxygenates determination in petroleum products and report the features of each potential technique.

Preparação e caracterização de catalisadores à base de titânio suportado em MCM-41 para produção de compostos oxigenados através da pirólise catalítica do capim elefante

In recent years, the area of advanced materials has been considerably, especially when it comes to materials for industrial use, such as is the case with structured porosity of catalysts suitable for catalytic processes. The use of catalysts combined with the fast pyrolysis process is an alternative to the oxygenate production of high added value, because, in addition to increasing the yield and quality of products, allows you to manipulate the selectivity to a product of interest, and therefore allows greater control over the characteristics of the final product. Based on these arguments, in this work were prepared titanium catalysts supported on MCM-41 for use in catalytic pyrolysis of biomass, called elephant grass. The reactions of pyrolysis of biomass were performed in a micro pyrolyzer, Py-5200, coupled to GC / MS, the company CDS Corporation, headquartered in the United States. The catalysts Ti-MCM-41 in different molar ratios were characterized by XRD, TG / DTG, FT-IR, SEM, XRF, UV-visible adsorption of nitrogen and the distribution of particle diameter and specific surface area measurement by the BET method. From the catalytic tests it was observed that the catalysts synthesized showed good results for the pyrolysis reaction.The main products were obtained a higher yield of aldehydes, ketones and furan. It was observed that the best reactivity is a direct function of the ratio Si/Ti, nature and concentration of the active species on mesoporous supports. Among the catalysts Ti-MCM-41 (molar ratio Si / Ti = 25 and 50), the ratio Si / Ti = 25 (400 ° C and 600 ° C) favored the cracking of oxygenates such as acids , aldehydes, ketones, furans and esters. Already the sample ratio Si / Ti = 50 had the highest yield of aromatic oxygenates

Soil organic matter as a function of nitrogen fertilization in crop successions

A interdependência dos ciclos de C e N reflete-se nos teores de matéria orgânica do solo (MOS). em um delineamento experimental em blocos casualizados, com parcelas sub-subdivididas, tendo como tratamento principal cinco doses de nitrogênio de cobertura na cultura do milho (0; 60; 120; 180 e 240 kg ha-1 de N), como tratamento secundário, as sucessões milho-milho e soja-milho, e como sub-subtratamento, duas profundidades de amostragem (0 a 0.2 e 0.2 a 0.4 cm), avaliaram-se os teores de MOS e de C orgânico nas frações solúvel em água (C-SA), ácidos húmicos (C-AH), ácidos fúlvicos (C-AF) e humina (C-H), por meio do método clássico de fracionamento químico, em um Latossolo Vermelho eutrófico, de textura argilosa. A adubação nitrogenada não afetou os teores de MOS, mas favoreceu a síntese de compostos da fração C-AH. Houve efeito quadrático das doses de N nos teores de C-SA e de C-AF na sucessão milho-milho. A sucessão soja-milho resultou em maiores teores de MOS e de C orgânico na fração humina.

Growth and antimicrobial activity of lactic acid bacteria from rumen fluid according to energy or nitrogen source

Objetivou-se avaliar os efeitos da suplementação com diferentes fontes de energia e de compostos nitrogenados sobre o crescimento e produção de bacteriocinas de bactérias ácido-láticas in vitro. As incubações foram conduzidas utilizando-se fluido ruminal originado de um novilho Holandês-Zebu fistulado no rúmen. O animal foi mantido em pastagem de Brachiaria decumbens recebendo 200 g/dia de proteína bruta suplementar. Os substratos e o inóculo foram acondicionados em frascos de vidro considerando-se oito tratamentos: celulose, celulose e caseína, celulose e peptona de soja, celulose e ureia, amido, amido e caseína, amido e peptona de soja e amido e ureia. Incubações sucessivas foram conduzidas para seleção dos microrganismos em função das fontes energéticas e de compostos nitrogenados. O amido favoreceu o crescimento de bactérias ácido-láticas em comparação à celulose. A suplementação com proteína verdadeira (peptona de soja e caseína) estimulou o crescimento dessas bactérias em comparação ao controle (sem suplementação com compostos nitrogenados). A adição de ureia não estimulou o crescimento de bactérias ácido-láticas. Nenhuma atividade antimicrobiana foi detectada a partir das colônias de bactérias ácido-láticas isoladas. Fontes de proteína verdadeira incrementam a competição entre bactérias fermentadoras de carboidratos estruturais e não-estruturais.

Nitrogen and carbohydrate fractions in exclusive Tifton 85 and in pasture oversown with annual winter forage species

O experimento foi conduzido na FCAV - Campus de Jaboticabal, no período de inverno-primavera-verão de 2001-2002, com o objetivo de determinar o fracionamento de compostos nitrogenados e de carboidratos do Tifton 85 (Cynodon nlemfuensis Vanderyst x Cynodon dactylon (L.) Pers), exclusivo ou sobressemeado com forrageiras anuais de inverno. Os tratamentos testados foram: aveia preta (Avena strigosa Schreb); aveia amarela (Avena byzantina C. Koch); triticale (X Triticosecale Wittmack); aveia preta + aveia amarela; aveia preta + triticale; aveia amarela + triticale; aveia preta + aveia amarela + triticale, sobressemeados sobre Tifton 85 e, sem consorciação (testemunha). O delineamento experimental utilizado foi o de blocos completos ao acaso, com três repetições. O corte das forrageiras foi realizado a 20 cm de altura (presença de forrageiras de inverno) e 10 cm de altura (ausência das forrageiras de inverno). Foram determinados os teores de proteína bruta, carboidratos totais, e o fracionamento dos compostos nitrogenados e de carboidratos. Houve redução nos teores dos compostos químicos das espécies de forrageiras de inverno e no Tifton 85 ao longo dos períodos de avaliações. Os conteúdos de compostos nitrogenados e de carboidratos apresentaram grande variação durante os períodos avaliados, relacionando com as características morfológicas das espécies de gramineas e com a composição botânica das pastagens.

Nitrogen washing from C3 and C4 cover grasses residues by rain

Crop species with the C-4 photosynthetic pathway are more efficient in assimilating N than C-3 plants, which results in different N amounts prone to be washed from its straw by rain water. Such differences may affect N recycling in agricultural systems where these species are grown as cover crops. In this experiment, phytomass production and N leaching from the straw of grasses with different photosynthetic pathways were studied in response to N application. Pearl millet (Pennisetum glaucum) and congo grass (Brachiaria ruziziensis) with the C-4 photosynthetic pathway, and black oat (Arena Strigosa) and triticale (X Triticosecale), with the C-3 photosynthetic pathway, were grown for 47 days. After determining dry matter yields and N and C contents, a 30 mm rainfall was simulated over 8 t ha(-1) of dry matter of each plant residue and the leached amounts of ammonium and nitrate were determined. C-4 grasses responded to higher fertilizer rates, whereas N contents in plant tissue were lower. The amount of N leached from C-4 grass residues was lower, probably because the C/N ratio is higher and N is more tightly bound to organic compounds. When planning a crop rotation system it is important to take into account the difference in N release of different plant residues which may affect N nutrition of the subsequent crop.

Resposta da alface à adubação nitrogenada com diferentes compostos orgânicos em dois ciclos sucessivos

Os objetivos deste trabalho foram avaliar a produção de alface em ambiente protegido, utilizando diferentes compostos orgânicos como fonte de nitrogênio, e seu efeito residual em dois ciclos sucessivos. O experimento foi conduzido entre os meses de fevereiro e maio de 2005, em casa-de-vegetação com ventilação e temperatura controlados, utilizando vasos de 3,5 L e solo classificado como Latossolo Vermelho Escuro. Foram utilizados compostos orgânicos produzidos a partir da mistura de resíduos do processamento de quatro plantas medicinais e esterco bovino. Os compostos C1, C2, C3 e C4 nas doses 30, 60, 90 e 120 t ha-1 constituíram os tratamentos dispostos em delineamento inteiramente casualizado, com quatro repetições e uma testemunha (adicional). Foram determinados: matéria fresca da parte aérea (MFPA); massa de matéria seca da parte aérea (MSPA). Os compostos aplicados supriram satisfatoriamente as necessidades de nitrogênio da cultura, no primeiro ciclo, dispensando o uso de fertilizante mineral. A composição dos materiais aplicados influenciou significativamente a produção de alface no primeiro ciclo, promovendo efeito residual no segundo ciclo, porém em menores proporções.

Electrochemical and spectroscopic studies of tungstencarbonyl complexes containing nitrogen and phosphorous ligands

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)