Overall efficiency evaluation of commercial distillation columns with valve and dualflow trays

The main objective of this work is to establish appropriated ways for estimating the overall efficiencies of industrial distillation columns with valve trays with downcomer and dualflow trays. The knowledge of efficiencies has fundamental importance in the design and performance evaluation of distillation columns. Searching in the literature, a tree of alternatives was identified to compose the tray efficiency model, depending on the mass transfer models, the liquid distribution and vapor flow models on the tray, the liquid entrainment model, the multicomponent mixture equilibrium model, the physical properties models, the height of froth on the tray model and the efficiency definition. In this work, different methods to predict the overall efficiency of distillation columns with valve and dualflow trays were composed and compared with data from three commercial distillation columns under different operating conditions. The models were inserted in the Aspen Plus 12.1 simulator, in Fortran language, together with tray geometrical data, fluid properties and operating data of the distillation columns. For each column, the best thermodynamic package was chosen by checking the temperature profile and overhead and bottom compositions obtained via simulation against the corresponding actual data of industrial columns. A modification in the fraction of holes evaluation that is jetting parameter of the Garcia's hydraulic model of dispersion above the tray was proposed. This modification produced better results than the original model to predict the fraction of holes that are jetting and in the efficiency of dualflow trays and similar results to Garcia model in the efficiency evaluation of valve trays. © 2010 American Institute of Chemical Engineers AIChE J, 2010     

Anti-Trypanosoma cruzi Activity of Metabolism Modifier Compounds

Chagas disease is caused by the protozoan parasite Trypanosoma cruzi and affects over 6 million people worldwide. Development of new drugs to treat this disease remains a priority since those currently available have variable efficacy and frequent adverse effects, especially during the long regimens required for treating the chronic stage of the disease. T. cruzi modulates the host cell-metabolism to accommodate the cell cytosol into a favorable growth environment and acquire nutrients for its multiplication. In this study we evaluated the specific anti-T. cruzi activity of nine bio-energetic modulator compounds. Notably, we identified that 17-DMAG, which targets the ATP-binding site of heat shock protein 90 (Hsp90), has a very high (sub-micromolar range) selective inhibition of the parasite growth. This inhibitory effect was also highly potent (IC₅₀ = 0.27 μmol L⁻¹) against the amastigote intracellular replicative stage of the parasite. Moreover, molecular docking results suggest that 17-DMAG may bind T. cruzi Hsp90 homologue Hsp83 with good affinity. Evaluation in a mouse model of chronic T. cruzi infection did not show parasite growth inhibition, highlighting the difficulties encountered when going from in vitro assays onto preclinical drug developmental stages.     

Peptides to Tackle Leishmaniasis: Current Status and Future Directions

Peptide-based drugs are an attractive class of therapeutic agents, recently recognized by the pharmaceutical industry. These molecules are currently being used in the development of innovative therapies for diverse health conditions, including tropical diseases such as leishmaniasis. Despite its socioeconomic influence on public health, leishmaniasis remains long-neglected and categorized as a poverty-related disease, with limited treatment options. Peptides with antileishmanial effects encountered to date are a structurally heterogeneous group, which can be found in different natural sources—amphibians, reptiles, insects, bacteria, marine organisms, mammals, plants, and others—or inspired by natural toxins or proteins. This review details the biochemical and structural characteristics of over one hundred peptides and their potential use as molecular frameworks for the design of antileishmanial drug leads. Additionally, we detail the main chemical modifications or substitutions of amino acid residues carried out in the peptide sequence, and their implications in the development of antileishmanial candidates for clinical trials. Our bibliographic research highlights that the action of leishmanicidal peptides has been evaluated mainly using in vitro assays, with a special emphasis on the promastigote stage. In light of these findings, and considering the advances in the successful application of peptides in leishmaniasis chemotherapy, possible approaches and future directions are discussed here.     

Excited States of Bromopyrimidines Probed by VUV Photoabsorption Spectroscopy and Theoretical Calculations

We report absolute photoabsorption cross sections for gas-phase 2- and 5-bromopyrimidine in the 3.7–10.8 eV energy range, in a joint theoretical and experimental study. The measurements were carried out using high-resolution vacuum ultraviolet synchrotron radiation, with quantum chemical calculations performed through the nuclear ensemble approach in combination with time-dependent density functional theory, along with additional Franck–Condon Herzberg–Teller calculations for the first absorption band (3.7–4.6 eV). The cross sections of both bromopyrimidines are very similar below 7.3 eV, deviating more substantially from each other at higher energies. In the 7.3–9.0 eV range where the maximum cross-section is found, a single and broad band is observed for 5-bromopyrimidine, while more discernible features appear in the case of 2-bromopyrimidine. Several π* ← π transitions account for the most intense bands, while weaker ones are assigned to transitions involving the nitrogen and bromine lone pairs, the antibonding σ*_Br orbital, and the lower-lying Rydberg states. A detailed comparison with the available photo-absorption data of bromobenzene is also reported. We have found significant differences regarding the main absorption band, which is more peaked in bromobenzene, becoming broader and shifting to higher energies in both bromopyrimidines. In addition, there is a significant suppression of vibrational structures and of Rydberg states in the pair of isomers, most noticeably for 2-bromopyrimidine.     

Low-cost and high-performance 3D printed YBCO superconductors

High-performance YBCO 123 (YBa₂Cu₃O_7-x) bulk superconductor samples were produced using the 3D printing paste-extrusion technique. The YBCO powder obtained after sintering a pre-mixture of Y₂O₃, BaCO₃ and CuO powders at 950 °C was used in the formulation of pastes for extrusion in a 3D freeform printer. The 3D samples printed from pastes containing the pre-mixture powders were sintered, while those produced using the YBCO powder were not. X-ray diffraction (XRD), energy dispersive spectroscopy (EDS) and Raman analysis all confirmed the YBCO phase after sintering, both in the powder and in the samples made with the pre-mixture. Scanning electron microscopy (SEM) images revealed powder grains of heterogeneous size and geometry, as well as grain aggregation, in the sintered samples. Superconducting quantum interference device (SQUID) measurements taken within a fixed magnetic range revealed that the printed pieces have a typical magnetization temperature of 92 K, reaching ?1.43 emu/g and ?1.59 emu/g respectively a zero-field-cooled magnetization (ZFC) for sintered and non-sintered printed samples.     

Hydrologic Modelling Calibration for Operational Flood Forecasting

Runoff prediction in flood forecasting depends on the use of hydrological simulation models and on the input of accurate precipitation forecasts. Reliability of predictions thus obtained hinges on proper calibration of the model. Moreover, when the model is intended to be used systematically in operational forecasting of streamflows, the calibration process must take into account the variation of the model parameters over time, namely in response to changing weather and hydrological conditions in the basin. The goal of the study was to build a process to adjust, on a daily basis, the simulation model parameters to the current hydrological conditions of the river basin, in order for the model to be run operationally for prediction of the streamflow for the next 10-days period, and, thereby, to forecast the occurrence of flood events. Towards this end, hydrological simulations using the HEC-HMS model were performed, using a 3 h period time step. The present communication focuses on the hydrological model calibration and verification processes and on the evaluation of forecasts’ accuracy. The procedure was applied to a part of the largest (full) Portuguese river basin, the Mondego river basin, corresponding to the Aguieira dam section watershed, which comprises an area of 3070 km². Four wet periods, associated with the occurrence of flooding, were selected for the calibration and verification of the model, by adjustment of the model parameters. The results of the study aim to define the optimal calibration parameters values to model the observed streamflow for various hydro-meteorological states, thus enabling adequate prediction of flow in flooding situations and proper application of the model in operational flood forecasting.     

Production and characterization of recombinant cyprosin B in Saccharomyces cerevisiae (W303-1A) strain

The Saccharomyces cerevisiae W303-1A strain transformed with a centromeric plasmid containing CYPRO11, which codifies the aspartic protease cyprosin B, was grown in a 3 l bioreactor under aerobic conditions. Expression of cyprosin B is directly dependent on the concentration of galactose used as the inducer and carbon source in 1% yeast extract, 2% bactopeptone, and 4% galactose in culture medium. For 4% of galactose, 209 mg.l(-1) total protein, and 1036 U.ml(-1) recombinant cyprosin B activity were obtained from 6.1 g dcw.l(-1) biomass. The recombinant cyprosin B, purified by two consecutive anion-exchange chromatographies (diethyl amino-ethyl [DEAE]-Sepharose and Q-Sepharose XK-16 columns), shows a specific activity of 62 x 10(3) U.mg(-1), corresponding to a purification degree of 12.5-fold and a recovery yield of 25.6% relative to that in fermentation broth. The proteolytic activity of recombinant cyprosin B is optimal at 42 degrees C and pH 4.5. The recombinant cyprosin B activity is 95% inhibited by pepstatin A, which confirms its aspartic protease nature. The pure recombinant cyprosin B is composed of two subunits, one with 14 and the other with 32 kDa. It exhibits clotting activity, similar to that of the natural enzyme from Cynara cardunculus flowers. The results reported here show that recombinant cyprosin B, the first clotting protease of plant origin produced in a bioreactor, can now be produced in large scale and may constitute a new and efficient alternative to enzymes of animal or fungal origin that are widely used in cheese making.     

Heavy sulphur compounds, higher alcohols and esters production profile of Hanseniaspora uvarum and Hanseniaspora guilliermondii grown as pure and mixed cultures in grape must

Hanseniaspora guilliermondii and Hanseniaspora uvarum were tested in grape must fermentations as pure and mixed starter cultures with Saccharomyces cerevisiae. In pure cultures, the specific growth rates found were 0.29 h(-1) for H. uvarum, 0.23 h(-1) for H. guilliermondii and 0.18 h(-1) for S. cerevisiae. No significant differences were observed between these values and those obtained in mixed cultures. Results presented in this work show that growth of apiculate yeasts during the first days of fermentation enhances the production of desirable compounds, such as esters, and may not have a negative influence on the production of higher alcohols and undesirable heavy sulphur compounds. Growth of apiculate yeasts reduced the total content of higher alcohols in wines, when compared to those produced by a pure culture of S. cerevisiae. Furthermore, the highest levels of 2-phenylethyl acetate were obtained when H. guilliermondii was inoculated in grape musts, whereas H. uvarum increased the isoamyl acetate content of wines. Apiculate yeasts produced high amounts of ethyl acetate; however, the level of this compound decreased in mixed cultures of apiculate yeasts and S. cerevisiae. When S. cerevisiae was used as a starter culture, wines showed higher concentrations of glycerol, 2-phenylethanol and ethyl hexanoate. In mixed cultures of apiculate yeasts and S. cerevisiae, wines presented amounts of methionol, acetic acid-3-(methylthio)propyl ester, 4-(methylthio)-1-butanol, 2-mercaptoethanol and cis-2-methyltetrahydro-thiophen-3-ol similar to those produced by a pure culture of S. cerevisiae. An increase in the amounts of 3-(ethylthio)-1-propanol, trans-2-methyltetrahydro-thiophen-3-ol and 3-mercapto-1-propanol was obtained in wines produced from mixed cultures with H. guilliermondii.     

Decision support system to divide a large network into suitable District Metered Areas

This paper presents a new approach to divide large Water Distribution Networks (WDN) into suitable District Metered Areas (DMAs). It uses a hydraulic simulator and two operational models to identify the optimal number of DMAs, their entry points and boundary valves, and the network reinforcement/replacement needs throughout the project plan. The first model divides the WDN into suitable DMAs based on graph theory concepts and some user-defined criteria. The second model uses a simulated annealing algorithm to identify the optimal number and location of entry points and boundary valves, and the pipes reinforcement/replacement, necessary to meet the velocity and pressure requirements. The objective function is the difference between the economic benefits in terms of water loss reduction (arising from the average pressure reduction) and the cost of implementing the DMAs. To illustrate the proposed methodology, the results from a hypothetical case study are presented and discussed.     

A groundwater perspective on the river basin management plan for central Portugal - developing a methodology to assess the potential impact of N fertilizers on groundwater bodies

The Water Framework Directive establishes that the river basin management plans must have a summary of the pressures and impacts of human activities, such as agriculture, on the chemical and quantitative status of groundwater bodies. In order to identify those areas where a potential impact from agricultural activities on groundwater bodies exists, but currently lacking groundwater monitoring data, a methodology was developed that combines the use of gross nitrogen balance values with the results of a specific vulnerability assessment index. A farm management efficiency parameter is added, to identify the factors that contribute to nitrogen use efficiency and to assess the near-future scenarios. This methodology allows the identification of significant pressures that may be responsible for a groundwater body failing good status where there is no representative monitoring network.