CDASH: a cloud-enabled program for structure solution from powder diffraction data

The simulated annealing approach to crystal structure determination from powder diffraction data, as implemented in the DASH program, is readily amenable to parallelization at the individual run level. Very large scale increases in speed of execution can be achieved by distributing individual DASH runs over a network of computers. The CDASH program delivers this by using scalable on-demand computing clusters built on the Amazon Elastic Compute Cloud service. By way of example, a 360 vCPU cluster returned the crystal structure of racemic ornidazole (Z0 = 3, 30 degrees of freedom) ca 40 times faster than a typical modern quad-core desktop CPU. Whilst used here specifically for DASH, this approach is of general applicability to other packages that are amenable to coarse-grained parallelism strategies.

Influence of NaHCO(3) Powder on Translucency of Microfilled Composite Resin Immersed in Different Mouthrinses

The regular use of mouthrinses, particularly when combined with the use of air-powder polishing, could affect the appearance of tooth-colored restorations. The current study sought to evaluate the effect of NaHCO(3) powder on translucency of a microfilled composite resin immersed in different mouthrinses, at distinct evaluation periods. Eighty disk-shaped specimens of composite resin (Durafill VS, Heraeus Kulzer GmbH & Co. KG, Hanau, Germany) were prepared. The composite specimens were then randomly allocated into two groups according to the surface treatment: exposure to NaHCO(3) powder (10 seconds) or nonexposure, and they were randomly assigned into four subgroups, according to the mouthrinses employed (N = 10): Periogard (Colgate/Palmolive, Sao Bernardo do Campo, SP, Brazil), Cepacol (Aventis Pharma, Sao Paulo, SP, Brazil), Plax (Colgate/Palmolive), and distilled water (control group). The samples were immersed for 2 minutes daily, 5 days per week, over a 4-month test period. Translucency was measured with a transmission densitometer at seven evaluation periods. Statistical analyses (analysis of variance and Tukey`s test) revealed that: distilled water presented higher translucency values (86.72%); Periogard demonstrated the lowest translucency values (72.70%); and Plax (74.05%) and Cepacol (73.32%) showed intermediate translucency values, which were statistically similar between them (p > 0.01). NaHCO(3) air-powder polishing increased the changes in translucency associated with the mouthrinses. Air-powder polishing alone had no effect on material translucency. Translucency percent was gradually decreased from 1 week of immersion up to 4 months. It may be concluded that the NaHCO(3) powder and the tested mouthrinses have affected the translucency of microfilled composite resin, according to the tested time. CLINICAL SIGNIFICANCE During the last decade, the demand for composite resin restorations has grown considerably, however, controversy persists regarding the effect of surface roughness on color stability.

Garlic powder and wheat bran as fillers: Their effect on the physicochemical properties of edible biocomposites

Biocomposites with two different fillers, garlic and wheat bran, were studied. They were based on cassava starch and contained glycerol as a plasticizer and potassium sorbate as an antimicrobial agent and were characterized by scanning electron microscopy (SEM), differential scanning calorimetry (DSC) and infrared spectroscopy (IR). The mechanical performance at room and lower temperatures was also studied. SEM micrographies of fractured surfaces of the wheat bran composite films showed some ruptured particles of fiber while fibrils of garlic on the order of nanometers were observed when garlic composite films were studied. Mechanical tests, at room temperature, showed that the addition of wheat bran led to an increment in the storage modulus (E`) and hardening and a decrease in Tan delta, while the garlic composite showed a diminishing in the E` and hardening and did not produce significant changes in Tan delta values when compared with systems without fillers (matrix). In the range between -90 degrees C and 20 degrees C. all the materials studied presented two peaks in the Tan delta curve. In the case of the wheat bran composite, both relaxation peaks shifted slightly to higher temperatures, broadened and diminished their intensity when compared with those of the matrix; however garlic composite showed a similar behavior to the matrix. DSC thermograms of aqueous systems showed a slight shift of gelatinization temperature (T(gelatinization)) to higher values when the fillers were present. Thermograms of films showed that both, garlic and wheat bran composites, had a lower melting point than the matrix. IR data indicated that interaction between starch and fillers determined an increase in the availability of hydroxyl groups to be involved in a dynamic exchange with water. (C) 2010 Elsevier B.V. All rights reserved.

EFFECT OF DRYING METHODS ON THE THERMODYNAMIC PROPERTIES OF BLACKBERRY PULP POWDER

Three different types of maltodextrin encapsulated dehydrated blackberry fruit powders were obtained using vibrofluidized bed drying (VF), spray drying (SD), vacuum drying (VD), and freeze drying (FD). Moisture equilibrium data of blackberry pulp powders with 18% maltodextrin were determined at 20, 30, 40, and 50 degrees C using the static gravimetric method for the water activity range of 0.06-0.90. Experimental equilibrium moisture content data versus water activity were fit to the Guggenheim-Anderson-de Boer (GAB) model. Agreement was found between experimental and calculated values. The isosteric heat of sorption of water was determined using the Clausius-Clapeyron equation from the equilibrium data; isosteric heats of sorption were found to increase with increasing temperature and could be adjusted by an exponential relationship. For freeze dried, vibrofluidized, and vacuum dried pulp powder samples, the isosteric heats of sorption were lower (more negative) than those calculated for spray dried samples. The enthalpy-entropy compensation theory was applied to sorption isotherms and plots of Delta H versus Delta S provided the isokinetic temperatures, indicating an enthalpy-controlled sorption process.

Physical properties of goat milk powder with soy lecithin added before spray drying

P>In this study, physical characteristics of goat milk powder produced with the addition of soy lecithin at levels of 0 (control), 0.4, 0.8 and 1.0 g lecithin/100 g of total solids in concentrated milk before the spray drying process were investigated. Goat milk was pasteurised, concentrated at 40% of total solids, spray dried and packed in plastic bags under vaccum conditions. Lecithin addition decreased the wetting time of milk powders, although no influence was observed on dispersibility, water sorption, water activity and particle size distribution of the powders. Powders with higher levels of lecithin showed significantly lower brightness, with a greater intensity of yellow colour. It was concluded that lecithin addition before spray drying process at the minimal proportion in concentrated milk of 0.4 g lecithin/100 g of total solids in concentrated milk is useful for achieving more rapid wetting time of goat milk powder.

Dietary copper absorption and excretion in three semi-terrestrial grapsoid crabs with different levels of terrestrial adaptation

Three species of phylogenetically related semi-terrestrial crabs (Superfamily Grapsoidea - Sesarma rectum, Goniopsis cruentata and Neohelice granulata (formerly: Chasmagnathus granulatus) with different degrees of terrestriality were studied to quantify the accumulation of copper (Cu) in hemolymph, gills, hepatopancreas and antennal gland, and its excretion through the faeces. These crabs were fed for 15 days practical diets containing 0 (A), 0.5 (B), 1.0 (C), and 1.5% (D) of added CuCl2 (corresponding to 0, 0.2, 0.5 and 0.7% of Cu2+, respectively). The amount of food ingested was directly proportional to the degree of terrestriality: S. rectum, the most terrestrial species, ate around 2-3 times more than the other crabs, whereas G. cruentata ate 1.5-2 times more than N. granulata, the least terrestrial. The amount of Cu excreted in the feces was proportional to Cu ingestion, and was 76.8% and 64.2% higher for Sesarma fed diet D compared to G. cruentata and N. granulata, respectively. Sesarma also displayed higher Cu concentration in the haemolymph, gills and antennal glands, but not in the hepatopancreas. A detoxifying mechanism followed by elimination was probably present at this last organ, preventing Cu accumulation. More terrestrial crabs, such as Sesarma, may accumulate more Cu in hemolymph and tissues, showing a correlation between metal accumulation and increased terrestriality. In this aspect, contaminated feed sources with Cu may have more impact in conservation of terrestrial crabs. (C) 2008 Elsevier Inc. All rights reserved.

Histomorphologic evaluation of Ti-13Nb-13Zr alloys processed via powder metallurgy. A study in rabbits

This study presents the in-vivo evaluation of Ti-13Nb-13Zr alloy implants obtained by the hydride route via powder metallurgy. The cylindrical implants were processed at different sintering and holding times. The implants` were characterized for density, microstructure (SEM), crystalline phases (XRD), and bulk (EDS) and surface composition (XPS). The implants were then sterilized and surgically placed in the central region of the rabbit`s tibiae. Two double fluorescent markers were applied at 2 and 3 weeks, and 6 and 7 weeks after implantation. After an 8-week healing period, the implants were retrieved, non-decalcified section processed, and evaluated by electron, UV light (fluorescent labeling), and light microscopy (toluidine blue). BSE-SEM showed close contact between bone and implants. Fluorescent labeling assessment showed high bone activity levels at regions close to the implant surface. Toluidine blue staining revealed regions comprising osteoblasts at regions of newly forming/formed bone close to the implant surface. The results obtained in this study support biocompatible and osseoconductive properties of Ti-13Nb-13Zr processed through the hydride powder route. (c) 2007 Published by Elsevier B.V.

Structure and Mode of Action of Microplusin, a Copper II-chelating Antimicrobial Peptide from the Cattle Tick Rhipicephalus (Boophilus) microplus

Microplusin, a Rhipicephalus (Boophilus) microplus antimicrobial peptide (AMP) is the first fully characterized member of a new family of cysteine-rich AMPs with histidine-rich regions at the N and C termini. In the tick, microplusin belongs to the arsenal of innate defense molecules active against bacteria and fungi. Here we describe the NMR solution structure of microplusin and demonstrate that the protein binds copper II and iron II. Structured as a single alpha-helical globular domain, microplusin consists of five alpha-helices: alpha 1 (residues Gly-9 to Arg-21), alpha 2 (residues Glu-27 to Asn-40), alpha 3 (residues Arg-44 to Thr-54), alpha 4 (residues Leu-57 to Tyr-64), and alpha 5 (residues Asn-67 to Cys-80). The N and C termini are disordered. This structure is unlike any other AMP structures described to date. We also used NMR spectroscopy to map the copper binding region on microplusin. Finally, using the Gram-positive bacteria Micrococcus luteus as a model, we studied of mode of action of microplusin. Microplusin has a bacteriostatic effect and does not permeabilize the bacterial membrane. Because microplusin binds metals, we tested whether this was related to its antimicrobial activity. We found that the bacteriostatic effect of microplusin was fully reversed by supplementation of culture media with copper II but not iron II. We also demonstrated that microplusin affects M. luteus respiration, a copper-dependent process. Thus, we conclude that the antibacterial effect of microplusin is due to its ability to bind and sequester copper II.

Synthesis, characterization and evaluation of antileishmanial activity of copper(II) with fluorinated alpha-hydroxycarboxylate ligands

In this study, Cu(II) complexes with fluorinated ligands were produced aiming at the development of new, less toxic antileishmanial metallodrugs. Complexes of the general formula CuL(2) (L = lactate, trifluorolactate, 2-hydroxyisobutyrate, trifluoro-2-hydroxyisobutyrate) were synthesized in methanolic medium, purified by crystallization and characterized by elemental analysis and electronic and infrared spectroscopies. In vitro experiments with Leishmania amazonensis promastigotes showed that the trifluorolactate derivative more active than its non-fluorinated counterpart. Our results indicate that fluorinated chelators may be interesting to increase metal toxicity and/or open new paths for metallodrug chemotherapy against leishmaniasis.

The combined effect of copper and low pH on antioxidant defenses and biochemical parameters in neotropical fish pacu, Piaractus mesopotamicus (Holmberg, 1887)

Copper sulfate is widely used in aquaculture. Exposure to this compound can be harmful to fish, resulting in oxidative metabolism alterations and gill tissue damage. Pacu, Piaractus mesopotamicus, (wt = 43.4 +/- A 3.35 g) were distributed in experimental tanks (n = 10; 180 l) and exposed for 48 h to control (without copper addition), 0.4Cu (0.4 mg l(-1)), 0CupH (without copper addition, pH = 5.0) and 0.4CupH (0.4 mg l(-1), pH = 5.0). In liver and red muscle, the superoxide dismutase (SOD) was responsive to the increases in the aquatic copper. The plasmatic intermediary metabolites and hematological variables in the fish of group 0.4Cu were similar to those of the control group. Conversely, the exposure to 0.4CupH caused an increase in the plasmatic lactate, number of red blood cells (RBC) and hemoglobin (Hb). Plasmatic copper concentration [Cu(p)] increased in group 0.4Cu and 0.4CupH, which is higher in group 0.4CupH, suggests an effect of water pH on the absorbed copper. Exposure to 0.4Cu and 0.4CupH resulted in a reduction in the Na(+)/K(+)-ATPase activity and an increase in metallothionein (MT) in the gills. Exposure to 0CupH caused a decrease in glucose and pyruvate concentrations and an increase in RBC, Hb, and the branchial Na(+)/K(+)-ATPase activity. These responses suggest that the fish triggered mechanisms to revert the blood acidosis, save energy and increase the oxygen uptake. MT was an effective biomarker, responding to copper in different pHs and dissolved oxygen. Combined-factors caused more significant disturbance in the biomarkers than single-factors.

A statistical evaluation of the field emission for copper oxide nanostructures

A statistical data analysis methodology was developed to evaluate the field emission properties of many samples of copper oxide nanostructured field emitters. This analysis was largely done in terms of Seppen-Katamuki (SK) charts, field strength and emission current. Some physical and mathematical models were derived to describe the effect of small electric field perturbations in the Fowler-Nordheim (F-N) equation, and then to explain the trend of the data represented in the SK charts. The field enhancement factor and the emission area parameters showed to be very sensitive to variations in the electric field for most of the samples. We have found that the anode-cathode distance is critical in the field emission characterization of samples having a non-rigid nanostructure. (C) 2007 Elsevier B.V. All rights reserved.

Nanostructured copper thin film used for catalysis

Catalytic properties of copper thin films deposited in small channels and cavities were tested using Raman microscopy and mass spectroscopy (MS) techniques, mainly. The catalytic surface conditions were addressed visually and chemically by optical microscopy and X-ray photoelectron spectroscopy (XPS), respectively. The experimental conditions of present work induced copper oxidation; eventually a number of carbon species and graphite remained on the catalytic surface. Quartz crystal microbalance and mass spectroscopy data support both adsorption and catalysis phenomena. MS showed CO2 formation during n-hexane heating process but not to 2-propanol, probably due to redox reactions. XPS of copper surface present in the cavity after catalysis tests detected Cu2O and a range of possible carbon species. The adsorption and catalytic performance of copper films deposited in cavities and microchannels were quite similar. A simple miniaturized device for microanalysis was proposed. (C) 2007 Elsevier B.V. All rights reserved.

Magnetic hysteresis loop shift in NiFe(2)O(4) nanocrystalline powder with large grain boundary fraction

Magnetic properties of nanocrystalline NiFe(2)O(4) spinel mechanically processed for 350 h have been studied using temperature dependent from both zero-field and in-field (57)Fe Mossbauer spectrometry and magnetization measurements. The hyperfine structure allows us to distinguish two main magnetic contributions: one attributed to the crystalline grain core, which has magnetic properties similar to the NiFe(2)O(4) spinel-like structure (n-NiFe(2)O(4)) and the other one due to the disordered grain boundary region, which presents topological and chemical disorder features(d-NiFe(2)O(4)). Mossbauer spectrometry determines a large fraction for the d-NiFe(2)O(4) region(62% of total area) and also suggests a speromagnet-like structure for it. Under applied magnetic field, the n-NiFe(2)O(4) spins are canted with angle dependent on the applied field magnitude. Mossbauer data also show that even under 120 kOe no magnetic saturation is observed for the two magnetic phases. In addition, the hysteresis loops, recorded for scan field of 50 kOe, are shifted in both field and magnetization axes, for temperatures below about 50 K. The hysteresis loop shifts may be due to two main contributions: the exchange bias field at the d-NiFe(2)O(4)/n-NiFe(2)O(4) interfaces and the minor loop effect caused by a high magnetic anisotropy of the d-NiFe(2)O(4) phase. It has also been shown that the spin configuration of the spin-glass like phase is modified by the consecutive field cycles, consequently the n-NiFe(2)O(4)/d-NiFe(2)O(4) magnetic interaction is also affected in this process. (C) 2010 Elsevier B.V. All rights reserved.

Computer simulations of copper and gold nanowires and single-wall nanowires

Copper and gold nanowires under tension evolve to form linear atomic chains (LACs), and the study and understanding of this evolution is an important subject for the development of nanocontacts. Here we study the differences and similarities between copper and gold nanowires (NWs) under stress along the [111] crystallographic direction until their rupture using tight-binding molecular dynamics. In both metals, the first significant rearrangement occurs due to one inside atom that goes to the NW` surface. In an attempt to better understand this effect, for both metals we also consider hollow NW`s where the inside atoms were excluded after the initial relaxation to create single-wall NW`s (SWNWs). The dynamical evolution of these SWNWs provides insight on the formation of the constriction that evolves to form LACs. Studying the calculated forces supported by the NW`s we show that SWNWs can sustain larger forces before the first major rearrangement in the copper and gold when compared to the original NW`s.