The READY program: Building a global potential energy surface and reactive dynamic simulations for the hydrogen combustion

READY (REActive DYnamics) is a program for studying reactive dynamic systems using a global potential energy surface (PES) built from previously existing PESs corresponding to each of the most important elementary reactions present in the system. We present an application to the combustion dynamics of a mixture of hydrogen and oxygen using accurate PESs for all the systems involving up to four oxygen and hydrogen atoms. Results at the temperature of 4000 K and pressure of 2 atm are presented and compared with model based on rate constants. Drawbacks and advantages of this approach are discussed and future directions of research are pointed out. © 2014 Wiley Periodicals, Inc.     

Radioanalytical assessment of environmental contamination around non-remediated uranium mining legacy site and radium mobility

During the past century extensive uranium mining took place in Portugal for radium and uranium production. One such uranium mine was the Boco Mine, in operation during the 1960s and 70s. Mining waste and open pits were left uncovered since mine closure. During the nineties a quarry for sand extraction was operated in the same site and water from a local stream was extensively used in sand sieving. Downstream the mine area, agriculture soil is used for cattle grazing. Water from the stream, water wells, soil, pasture and sheep meat were now analyzed for radionuclides of uranium natural series. The U-series radionuclide ²²⁶Ra was generally the highest in concentrations especially in soil, pasture, and in internal organs of sheep. ²²⁶Ra concentrations were 1,093 ± 96 Bq/kg (dry weight, dw) in soil, 43 ± 3 Bq/kg (dw) in pasture, and 193 ± 84 mBq/kg (wet weight, ww) in muscle tissue of sheep. Other sheep internal organs displayed much higher ²²⁶Ra concentrations, such as the brain and kidneys with 1,850 ± 613 mBq/kg (ww) and 6,043 ± 6,023 mBq/kg (ww), respectively. Results of analyses of tissue samples from sheep grown in a comparison area were 2 to 16 times lower, depending on the organ. Absorbed radiation doses for internal organs were computed and may exceed 5.2 mGy/y in the case of kidneys, near three times higher than in animals from the reference area, but below the threshold for biological effects. Radionuclide transfer in the terrestrial food chain and radiation exposure of the human population is discussed.     

Thickness and refractive index of DPPC and DPPE monolayers by multiple-beam interferometry

The thickness and refractive index of 1,2-dipalmitoyl-sn-glycero-3-phosphatidyl choline (DPPC) and 1,2-dipalmitoyl-sn-glycero-3-phosphoethanolamine (DPPE) monolayers Langmuir--Blodgett (LB) deposited on mica were measured in dry air and bulk water using multiple-beam interferometry (MBI). Measurements of thickness using atomic force microscopy (AFM) of identical monolayers, and X-ray reflectivity (XRR) of the monolayers on quartz were taken for comparison. The measurement of the properties of solid-supported monolayers in dry air allows lipid optical properties to be determined free from solvent effects. The thickness and refractive index measured by MBI were 25.5?±?0.6 Å and 1.485?±?0.007 for DPPE monolayers, and 23.9?±?0.5 Å and 1.478?±?0.006 for DPPC monolayers in dry air. These thicknesses are consistent with the other techniques used in this work as well as other measurements in the literature. The refractive indices of solid-supported lipid monolayers have not been previously measured. The values are higher than previous measurements on black lipid films done by reflectometry, which is attributed to increased lipid packing density and the absence of hydrocarbon solvents. Applying water to the monolayers had no measurable effect on their properties, indicating that any change in hydration was below detection.

Chemical Strategies for Dendritic Magneto-plasmonic Nanostructures Applied to Surface-Enhanced Raman Spectroscopy

Chemical analyses in the field using surface-enhanced Raman scattering (SERS) protocols are expected to be part of several analytical procedures applied to water quality monitoring. To date, these endeavors have been supported by developments in SERS substrate nanofabrication, instrumentation portability, and the internet of things. Here, we report distinct chemical strategies for preparing magneto-plasmonic (Fe₃O₄ : Au) colloids, which are relevant in the context of trace-level detection of water contaminants due to their inherent multifunctionality. The main objective of this research is to investigate the role of poly(amidoamine) dendrimers (PAMAMs) in the preparation of SERS substrates integrating both functionalities into single nanostructures. Three chemical routes were investigated to design magneto-plasmonic nanostructures that translate into different ways for assessing SERS detection by using distinct interfaces. Hence, a series of magneto-plasmonic colloids have been characterized and then assessed for their SERS activity by using a model pesticide (thiram) dissolved in aqueous samples.     

Preparation and characterization of microcapsules loaded with polyphenols-enriched Uncaria tomentosa extract using spray-dryer technique

Journal of Thermal Analysis and Calorimetry - This work prepared and characterized microcapsule of Uncaria tomentosa (UT) in order to standardize a spray-dryer Uncaria tomentosa extract. The UT...     

In situ and operando electrochemistry of redox enzymes

Understanding the biocatalytic or the interfacial electron transfer processes of redox enzymes is decisive to develop high-performance biofuel cells, mimetic catalysts, bioelectrosynthesis reactors, biosensors, and bioelectronic devices. The state-of-art of redox enzyme electrochemistry lies in using in situ and operando instrumentation, in which protein electrochemistry is resourcefully coupled to or hyphenated with numerous analytical techniques. Nevertheless, there is still a lot to research about the manipulation of redox proteins in the unusual sample holding environments, and bioelectrodes engineering emerges as a key. Here, we discuss these challenges in detail, focusing on contemporary instrumentation setups.     

Production of ball-lightning-like luminous balls by electrical discharges in silicon

We performed electric arc discharges in pure Si to generate luminous balls with lifetime in the order of seconds and several properties usually reported for natural ball lightning. This simple experiment does not rely on energy sources and excitation mechanisms that are improbable in the natural phenomenon and clearly demonstrates the role of vaporization and oxidation of Si, as proposed by the Abrahamson-Dinniss theory for ball-lightning formation.     

Effect of mating delay on the ovary of Melipona quadrifasciata anthidioides (Hymenoptera: Apidae) queens

The effect of mating delay on the ovary structure of virgin queens of Melipona quadrifasciata anthidioides (Hymenoptera: Apidae) was investigated. Virgin queens 15, 20, 25 and 30 days old were dissected to analyze their degree of ovary degeneration. To verify whether the degeneration would cause permanent sterility, virgin queens of the same ages (15, 20, 25 and 30 days) were mated and accompanied for at least 14 days to verify whether there was physogastry and then dissected. The ovaries were analyzed by histology, histochemical tests and TUNEL to verify programmed cell death. The results showed that mating delay interrupted oogenesis preventing vitellogenesis. Mating delay results in ovary degeneration which increased with queen age. However, even when there was ovariole degeneration, 25-day-old virgin queens after mating presented normal ovariole activation.     

Ocular toxoplasmosis signs in mice embryo

Ocular toxoplasmosis is present in 20% of infected immunocompetent individuals. Toxoplasmosis is the most common cause of posterior uveitis in immunocompetent subjects and congenital toxoplasmosis transmission was the first parasite to be linked to human lesions in the eye. An experimental model for congenital ocular toxoplasmosis was developed in C57BL/6 mice with the purpose to evaluate Toxoplasma induced ocular pathology during fetal life. Toxoplasma gondii, ME-49 strain, was used to infect pregnant females. Histological analysis of pre-natal fetal eyes from infected female mice, did not show parasite infestation, however, alterations were observed in the outer nuclear layer (ONL) and in the inner nuclear layers (INL) of the retina. Edema was also observed, characterized by the increase of interstitial spaces forming lacunae between the ONL and INL cells and a net of vessels associated with an intense inflammatory infiltrate. These histological observations suggest that ocular lesions are not delayed manifestations of toxoplasmosis. The eye was affected in the initial phase of disease, and these alterations were of similar nature as those observed in mice at later stages of infection.