Simulation study of a two-stage adsorber system

The present study simulates a two-stage silica gel + water adsorption desalination (AD) and chiller system. The adsorber system thermally compresses the low pressure steam generated in the evaporator to the condenser pressure in two stages. Unlike a standalone adsorption chiller unit which operates in a closed cycle the present system is an open cycle wherein the condensed desalinated water is not fed back to the evaporator. The mathematical relations formulated in the current study are based on conservation of mass and energy along with isotherm relation and kinetics for RD-type silica gel + water pair. Various constitutive relations for each component namely the evaporator, adsorber and condenser are integrated in the model. The dynamics of heat exchanger are modeled using LMTD method, and LDF model is used to predict the dynamic characteristic of the adsorber bed. The system performance indicators namely, specific cooling capacity (SCC), specific daily water production (SDWP) and coefficient of performance (COP) are used as objective functions to optimize the system. The novelty of the present work is in introduction of inter-stage pressure as a new parameter for optimizing the two-stage operation of AD chiller system. (C) 2014 Elsevier Ltd. All rights reserved.

Development of a classical force field for the oxidized Si surface: application to hydrophilic wafer bonding.

We have developed a classical two- and three-body interaction potential to simulate the hydroxylated, natively oxidized Si surface in contact with water solutions, based on the combination and extension of the Stillinger-Weber potential and of a potential originally developed to simulate SiO(2) polymorphs. The potential parameters are chosen to reproduce the structure, charge distribution, tensile surface stress, and interactions with single water molecules of a natively oxidized Si surface model previously obtained by means of accurate density functional theory simulations. We have applied the potential to the case of hydrophilic silicon wafer bonding at room temperature, revealing maximum room temperature work of adhesion values for natively oxidized and amorphous silica surfaces of 97 and 90 mJm(2), respectively, at a water adsorption coverage of approximately 1 ML. The difference arises from the stronger interaction of the natively oxidized surface with liquid water, resulting in a higher heat of immersion (203 vs 166 mJm(2)), and may be explained in terms of the more pronounced water structuring close to the surface in alternating layers of larger and smaller densities with respect to the liquid bulk. The computed force-displacement bonding curves may be a useful input for cohesive zone models where both the topographic details of the surfaces and the dependence of the attractive force on the initial surface separation and wetting can be taken into account.

Growth of liquid bridge in AFM

Capillary forces are dominant in adhesive forces measured with an atomic force microscope (AFM) in ambient air, which are thought to be dependent on water film thickness, relative humidity and the free energy of the water film. In this paper, besides these factors, we study the nature of the 'pull-off' force on a variety of atmospheres as a function of the contact time. It is found that capillary forces strongly depend on the contact time. In lower relative humidity atmosphere, the adhesion force is almost independent of the contact time. However, in higher relative humidity, the adhesion force increases with the contact time. Based on the experiment and a model that we present in this paper, the growth of the liquid bridge can be seen as undergoing two processes: one is water vapour condensation; the other is the motion of the thin liquid film that is absorbed on the substrate. The experiment and the growth model presented in this paper have direct relevance to the working mechanism of AFM in ambient air.

Synthesis and characterization of carbon black supported Pt-Ru alloy as a model catalyst for fuel cells

A set of bimetallic Pt-Ru catalysts prepared by co-impregnation of carbon black with ruthenium(III) chloride hydrate and hydrogen hexachloroplatinate(IV) hydrate were investigated by temperature-programmed reduction (TPR), chemisorption of hydrogen, transmission electron microscopy (TEM), microcalorimetry of adsorbed CO and a structure-sensitive reaction (n-hexane conversion). The results showed that the volumetric capacities for CO and H-2 adsorption is influenced in the bimetallic Pt-Ru catalysts by the formation of a Pt-Ru alloy. The n-hexane reaction revealed that the reaction mechanism for the pure Pt catalyst mainly occurs via cyclic isomerization and aromatization due to the presence of bigger Pt surface ensembles, whereas the Pt-Ru catalysts exhibited predominantly bond-shift isomerization by the diluting effect of Ru metal addition. The differential heats of CO chemisorption on Pt-Ru catalysts fell between the two monometallic Pt and Ru catalysts extremes. (C) 2004 Elsevier B.V. All rights reserved.

Interfacial behavior of DEHEHP and the kinetics of cerium(IV) extraction in nitrate media

The effects of diluents, temperature, acidity, and ionic strength of the aqueous phase on the interfacial properties of DEHEHP have been extensively investigated using the Du Nouy ring method. In addition, the effect of cerium(IV) concentration loaded in the organic phase on the interfacial tension has also been studied. With the increase of DEHEHP concentration, the value of interfacial tension (gamma) decreases in the studied system, which shows that DEHEHP has interfacial activity as a kind of surfactant. The surface excess at the saturated interface (Gamma(max)) and the minimum bulk concentration of the extractant necessary to saturate the interface (C-min) under the different conditions are calculated according to two adsorption equations such as the Gibbs and Szyszkowski functions to be presented in comprehensive tables and figures. The relationship between the interfacial activity of DEHEHP and cerium(IV) extraction kinetics by DEHEHP has been discussed by considering different factors such as the effects of diluents and temperature. However, the interfacial activity parameter of extractant only is a qualitative parameter, but cannot provide strong enough evidence to quantitatively explain the relationship between extraction kinetics and interfacial properties of an extractant.

Novel microporous silicates and mesoporous MCM materials derivatised with inorganic and organometallic complexes

Os materiais microporosos e mesoporosos são potenciais catalisadores heterogéneos. Os zeólitos e outros materiais microporosos do tipo zeolítico tradicionais, têm átomos tetracoordenados no esqueleto. Nos últimos anos, um vasto número de titanossilicatos contendo Ti(IV) hexacoordenado e Si(IV) tetracoordenado, com estruturas tridimensionais, têm sido alvo de grande interesse. Um dos objectivos desta tese foi preparar silicatos microporosos, contendo átomos metálicos com número de coordenação superior a quatro, e possuindo quer novas estruturas quer propriedades físicas e químicas interessantes. Neste contexto, foi preparado um novo ítriossilicato de sódio, AV-1, análogo do raro mineral montregianite, Na4K2Y2Si16O38·10H2O. Este material é o primeiro sólido microporoso que contem quantidades estequiométricas de sódio (e ítrio) no esqueleto. Foi, também, sintetizado um silicato de cério, AV-5, análogo estrutural do mineral montregianite com potencial aplicação em optoelectrónica. Nesta tese é, ainda, descrita a síntese e caracterização estrutural de um silicato de cálcio hidratado, AV-2, análogo do raro mineral rhodesite (K2Ca4Na2Si16O38.12H2O). Na continuação do trabalho desenvolvido em Aveiro na síntese de novos titanossilicatos surgiu o interesse de preparar novos zirconossilicatos microporosos por síntese hidrotérmica. Foram preparados dois novos materiais análogos dos minerais petarasite Na5Zr2Si3O18(Cl,OH)·2H2O (AV-3) e kostylevite, K2Si3O9·H2O (AV-8). Foram, também, obtidos análogos sintéticos dos minerais parakeldyshite e wadeite, por calcinação a alta temperatura de AV-3 e de umbite sintética. A heterogeneização de complexos organometálicos na superfície de materiais mesoporosos do tipo M41S permite associar a grande actividade catalítica e a presença de sítios activos localizados típicos dos complexos organometálicos, com a robustez e fácil separação, características dos materiais mesoporosos siliciosos. Nesta dissertação relata-se a derivatização dos materiais MCM-41 e MCM-48 através da reacção de [SiMe2{(h5-C5H4)2}]Fe e [SiMe2{(h5-C5H4)2}]TiCl2 com os grupos silanol das superfícies mesoporosas. Os materiais MCMs derivatizados com ansa-titanoceno foram testados na epoxidação de cicloocteno a 323 K na presença de hidrogenoperóxido de t-butilo. Estudou-se a heterogeneização dos sais de complexos com ligação metal-metal [Mo2(MeCN)10][BF4]4, [Mo2(m-O2CMe)2(MeCN)6][BF4]2 e [Mo2(m- O2CMe)2(dppa)2(MeCN)2][BF4]2 via imobilização nos canais do MCM-41. A imobilização dos catalisadores homogéneos na superfície do MCM-41 envolve a saída dos ligandos nitrilo lábeis, preferencialmente em posição axial, através da reacção com os grupos Si-OH da sílica. Verificou-se que a ligação Mo-Mo se mantém intacta nos produtos finais. É provável que estes materiais sejam eficientes catalisadores heterogéneos em reacções de polimerização. As técnicas de caracterização utilizadas nesta tese foram a difracção de raios-X de pós, a microscopia electrónica de varrimento, a espectroscopia de ressonância magnética nuclear do estado sólido (núcleos 13C, 23Na e 29Si), as espectroscopias de Raman e infravermelho com transformadas de Fourier, as análises termogravimétricas e as análises de adsorção de água e azoto.

Effects of adding La and Ce to hydrotalcite-type Ni/Mg/Al catalyst precursors on ethanol steam reforming reactions

Catalyst precursors composed of Ni/Mg/Al oxides with added La and Ce were tested in ethanol steam reforming (ESR) reactions. La and Ce were added by anion-exchange. The oxides were characterized by X-ray photoelectron spectroscopy (XPS) and X-ray absorption near-edge structure (XANES) analysis. The catalyst precursors consist of a mixture of oxides, with the nickel in the form of NiO strongly interacting with the support Mg/Al. The XPS analysis showed a lanthanum-support interaction, but no interaction of Ce species with the support. The reaction data obtained with the active catalysts showed that the addition of Ce and La resulted in better H(2) production at 550 degrees C. The CeNi catalyst provided the higher ethanol conversion, with lower acetaldehyde production, possibly clue to a favoring of water adsorption on the weakly interacting clusters of CeO(2) on the surface. (C) 2010 Elsevier B.V. All rights reserved.

Photocatalytic Decolorization of Commercial Acid Dyes using Solar Irradiation

This work investigates the solar heterogeneous photocatalytic degradation of three commercial acid dyes: Blue 9 (C.I. 42090), Red 51 (C.I. 45430), and Yellow 23 (C.I. 19140). TiO(2) P25 from Degussa was used as the photocatalyst. The dyes were completely degraded within 120 min of treatment in the following increasing order of removal rate: Blue 9 < Yellow 23 < Red 51. The photocatalytic color removal process was well described by a two-first-order in-series reaction, followed by another first-order reaction. Photolytic experiments showed that this process is quite inefficient and highly selective towards Red 51 only. The dyes` solution was completely decolorized and organic matter removals up to 99% were achieved with photocatalysis. The lack of selectivity and the possibility of using solar light to excite the photocatalyst are promising results regarding the feasibility of this technology.

Estudos hídricos com substratos vegetais para cultivo de orquídeas epífitas

Different growing media were compared as to water adsorption and water loss, at Jaboticabal, SP, Brazil, through a three-year period. The objective was to recommend substrates other than tree fern fiber for cultivation of epiphytic orchids. Two treatments of each substrate were used in each sampling: materials stored in laboratory (without use) and materials exposed to conditions of orchid cultivation under laths (used). Generally, the substrates without use adsorbed less water than used substrates. When materials without use were compared, the tree fern fiber retained initially the greatest quantity of water and the blocks of pressed coconut bark, the smallest. However, these blocks gained a great capacity of water adsorption after being used. Charcoal added to the growing media did not cause significant alterations in the studied characteristics. In terms of water relations, the best growing media to substitute the tree fern fiber were composed by blocks of pressed coconut bark or by mixtures of this material with charcoal or Eucalyptus grandis bark. Bark of E grandis alone or in mixture with charcoal did not give good results.

Rheological properties of tin oxide suspensions

The rheological properties of tin oxide slurries were studied experimentally and theoretically. The deflocculants used were ammonium polyacrilate (PAA) and the copolymer poly(vinyl butyral-co-vinyl alcohol-co-vinyl acetate) (PVB-PVA-PVAc), in water and ethanol, respectively. The amount of deflocculant was optimized for different solid contents by means of viscosity measurements. In spite of the high stability of PVB-dispersed slurries, a high solid concentration was not obtained. On the other hand, a slurry with a 56.4 vol.% of solids was attained when PAA was used. A theoretical study of the adsorption of PAA in its dissociated (basic solution) and non-dissociated (acidic solution) forms on SnO 2 (110) is presented. This analysis was made by means of the PM3 method using a large cluster Sn 15O 28 for the surface model. The calculated adsorption energy is larger for the ionized PAA than for the non-ionized form, indicating that alkaline slurries favor PAA adsorption on the SnO 2 surface. © 2002 Elsevier Science Ltd. All rights reserved.

Antifungal applications of Ag-decorated hydroxyapatite nanoparticles

Pure hydroxyapatite (HA) and hydroxyapatite decorated with silver (HA@Ag) nanoparticles were synthesized and characterized. The antifungal effect of HA@Ag nanoparticles in a distilled water solution was evaluated against Candida albicans. The origin of the antifungal activity of the HA@Ag is also discussed. The results obtained showed that the HA nanorod morphology remained the same with Ag ions decorations on the HA structure which were deposited in the form of nanospheres. Interaction where occurred between the structure and its defect density variation in the interfacial HA@Ag and intrafacial HA region with the fungal medium resulted in antifungal activity. The reaction mechanisms involved oxygen and water adsorption which formed an active complex cluster. The decomposition and desorption of the final products as well as the electron/hole recombination process have an important role in fungicidal effects. © 2013 C. A. Zamperini et al.

Avaliação energética e econômica da substituição de tubetes de plástico por tubetes biodegradáveis na produção de mudas de aroeira - Schinus terebinthifokius Raddi

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Caracterização de farinhas de tapioca produzidas no estado do Pará

A farinha de tapioca é um alimento produzido artesanalmente a partir da fécula de mandioca (Manihot esculenta Crantz), amplamente consumida na Região Amazônica. O objetivo deste trabalho foi caracterizar duas farinhas de tapioca produzidas no estado do Pará: uma no Baixo Amazonas e outra na Zona Bragantina. As duas farinhas apresentaram perfis granulométricos distintos e diferença significativa (P0,05) para a maioria dos parâmetros físicoquímicos e tecnológicos analisados. A farinha de tapioca proveniente do Baixo Amazonas apresentou maior umidade (10,7%), em função da maior capacidade de adsorver água, devido a sua maior área específica (menor granulometria). A microscopia óptica com luz polarizada, juntamente com as características dos dois produtos indicou a inexistência de um processo padrão utilizado na produção da farinha de tapioca.

Spectroscopic signatures from first principles calculations: from surface adsorbates to liquids and polymers

In dieser Arbeit werden drei wasserstoffverbrückte Systeme in der kondensierten Phase mit Hilfe von first-principles-Elektronenstruktur-Rechnungen untersucht, die auf der Dichtefunktionaltheorie (DFT) unter periodischen Randbedingungen basieren. Ihre lokalen Konformationen und Wasserstoffbrückenbindungen werden mittels ab-initio Molekulardynamiksimulationen berechnet und weiterhin durch die Bestimmung ihrer spektroskopischen Parameter charakterisiert. Der Schwerpunkt liegt dabei auf lokalen Strukturen und auf schnellen Fluktuationen der Wasserstoffbrückenbindungen, welche von zentraler Bedeutung für die physikalischen und chemischen Eigenschaften der betrachteten Systeme sind. Die für die lokalen, instantanen Konformationen berechneten Spektren werden verwendet, um die physikalischen Prozesse, die hinter den untersuchten Phänomenen stehen, zu erklären: die Wasseradsorption auf metallischen Oberflächen, die Ionensolvatisierung in wässrigen Lösungen und der Protonentransport in protonleitenden Polymeren, welche Prototypen von Membranen für Brennstoffzellen sind. Die Möglichkeit der Vorhersage spektroskopischer Parameter eröffnet vielfältige Möglichkeiten des Dialogs zwischen Experimenten und numerischen Simulationen. Die in dieser Arbeit vorgestellten Ergebnisse zeigen, dass die Zuverlässigkeit dieser theoretischen Berechnungen inzwischen für viele experimentell relevante Systeme ein quantitatives Niveau erreicht hat.