Front tracking with moving-least-squares surfaces

The representation of interfaces by means of the algebraic moving-least-squares (AMLS) technique is addressed. This technique, in which the interface is represented by an unconnected set of points, is interesting for evolving fluid interfaces since there is]to surface connectivity. The position of the surface points can thus be updated without concerns about the quality of any surface triangulation. We introduce a novel AMLS technique especially designed for evolving-interfaces applications that we denote RAMLS (for Robust AMLS). The main advantages with respect to previous AMLS techniques are: increased robustness, computational efficiency, and being free of user-tuned parameters. Further, we propose a new front-tracking method based on the Lagrangian advection of the unconnected point set that defines the RAMLS surface. We assume that a background Eulerian grid is defined with some grid spacing h. The advection of the point set makes the surface evolve in time. The point cloud can be regenerated at any time (in particular, we regenerate it each time step) by intersecting the gridlines with the evolved surface, which guarantees that the density of points on the surface is always well balanced. The intersection algorithm is essentially a ray-tracing algorithm, well-studied in computer graphics, in which a line (ray) is traced so as to detect all intersections with a surface. Also, the tracing of each gridline is independent and can thus be performed in parallel. Several tests are reported assessing first the accuracy of the proposed RAMLS technique, and then of the front-tracking method based on it. Comparison with previous Eulerian, Lagrangian and hybrid techniques encourage further development of the proposed method for fluid mechanics applications. (C) 2008 Elsevier Inc. All rights reserved.

Cloud point extraction to avoid interferences by structured background on nickel determination in plant materials by FAAS

An analytical procedure based on microwave-assisted digestion with diluted acid and a double cloud point extraction is proposed for nickel determination in plant materials by flame atomic absorption spectrometry. Extraction in micellar medium was successfully applied for sample clean up, aiming to remove organic species containing phosphorous that caused spectral interferences by structured background attributed to the formation of PO species in the flame. Cloud point extraction of nickel complexes formed with 1,2-thiazolylazo-2-naphthol was explored for pre-concentration, with enrichment factor estimated as 30, detection limit of 5 mu g L(-1) (99.7% confidence level) and linear response up to 80 mu g L(-1). The accuracy of the procedure was evaluated by nickel determinations in reference materials and the results agreed with the certified values at the 95% confidence level.

Simultaneous preconcentration of copper, zinc, cadmium, and nickel in water samples by cloud point extraction using 4-(2-pyridylazo)-resorcinol and their determination by inductively coupled plasma optic emission spectrometry

A procedure for simultaneous separation/preconcentration of copper. zinc, cadmium, and nickel in water samples, based on cloud point extraction (CPE) as a prior step to their determination by inductively coupled plasma optic emission spectrometry (ICP-OES), has been developed. The analytes reacted with 4-(2-pyridylazo)-resorcinol (PAR) at pH 5 to form hydrophobic chelates, which were separated and preconcentrated in a surfactant-rich phase of octylphenoxypolyethoxyethanol (Triton X-I 14). The parameters affecting the extraction efficiency of the proposed method, such as sample pH, complexing agent concentration, buffer amount, surfactant concentration, temperature, kinetics of complexation reaction, and incubation time were optimized and their respective values were 5, 0.6 mmol L(-1). 0.3 mL, 0.15% (w/v), 50 degrees C, 40 min, and 10 min for 15 mL of preconcentrated solution. The method presented precision (R.S.D.) between 1.3% and 2.6% (n = 9). The concentration factors with and without dilution of the surfactant-rich phase for the analytes ranged from 9.4 to 10.1 and from 94.0 to 100.1, respectively. The limits of detection (L.O.D.) obtained for copper, zinc, cadmium, and nickel were 1.2, 1.1, 1.0. and 6.3 mu g L(-1), respectively. The accuracy of the procedure was evaluated through recovery experiments on aqueous samples. (C) 2009 Published by Elsevier B.V.

Cloud point extraction and concentration of carbaryl from natural waters

An improved procedure is proposed for determination of the pesticide carbaryl in natural waters based on double cloud point extraction. The clean up step was carried out only with Triton X-114 in alkaline medium in order to avoid the use of toxic organic solvents as well as to minimise waste generation. Cloud point preconcentration of the product of the reaction of the analyte with p-aminophenol and cetyltrimethylammonium bromide was explored to increase sensitivity and improve the detection limit. Linear response was achieved within 10 and 500 mu g L-1 and the apparent molar absorptivity was estimated as 4.6 x 105 L mol-1 cm-1. The detection limit was estimated as 7 mu g L-1 at the 99.7% confidence level and the coefficient of variation was 3.4% (n = 8). Recoveries within 91 and 99% were estimated for carbaryl spiked water samples. The results obtained for natural water samples were in agreement with those achieved by the batch of spectrophotometric procedure at the 95% confidence level. The proposed procedure is then a simple, fast, inexpensive and greener alternative for carbaryl determination.

Simultaneous flow injection preconcentration of lead and cadmium using cloud point extraction and determination by atomic absorption spectrometry

A flow injection (FI) micelle-mediated separation/preconcentration procedure for the determination of lead and cadmium by flame atomic absorption spectrometry (FAAS) has been proposed. The analytes reacted with 1-(2-thiazolylazo)-2-naphthol (TAN) to form hydrophobic chelates, which were extracted into the micelles of 0.05% (w/v) Triton X-114 in a solution buffered at pH 8.4. In the preconcentration stage, the micellar solution was continuously injected into a flow system with four mini-columns packed with cotton, glass wool. or TNT compresses for phase separation. The analytes-containing micelles were eluted from the mini-columns by a stream of 3 mol L(-1) HCl solution and the analytes were determined by FAAS. Chemical and flow variables affecting the preconcentration of the analytes were studied. For 15 mL. of preconcentrated solution, the enhancement factors varied between 15.1 and 20.3, the limits of detection were approximately 4.5 and 0.75 mu g L(-1) for lead and cadmium, respectively. For a solution containing 100 and 10 mu g L(-1) of lead and cadmium, respectively, the R.S.D. values varied from 1.6 to 3.2% (n = 7). The accuracy of the preconcentration system was evaluated by recovery measurements on spiked water samples. The method was susceptible to matrix effects, but these interferences were minimized by adding barium ions as masking agent in the sample solutions, and recoveries from spiked sample varied in the range of 95.1-107.3%. (C) 2008 Elsevier B.V. All rights reserved.

Age and metallicity of star clusters in the Small Magellanic Cloud from integrated spectroscopy

Context. Analysis of ages and metallicities of star clusters in the Magellanic Clouds provide information for studies on the chemical evolution of the Clouds and other dwarf irregular galaxies. Aims. The aim is to derive ages and metallicities from integrated spectra of 14 star clusters in the Small Magellanic Cloud, including a few intermediate/old age star clusters. Methods. Making use of a full-spectrum fitting technique, we compared the integrated spectra of the sample clusters to three different sets of single stellar population models, using two fitting codes available in the literature. Results. We derive the ages and metallicities of 9 intermediate/old age clusters, some of them previously unstudied, and 5 young clusters. Conclusions. We point out the interest of the newly identified as intermediate/old age clusters HW1, NGC 152, Lindsay 3, Lindsay 11, and Lindsay 113. We also confirm the old ages of NGC 361, NGC 419, Kron 3, and of the very well-known oldest SMC cluster, NGC 121.

Remote sensing the vertical profile of cloud droplet effective radius, thermodynamic phase, and temperature

Cloud-aerosol interaction is a key issue in the climate system, affecting the water cycle, the weather, and the total energy balance including the spatial and temporal distribution of latent heat release. Information on the vertical distribution of cloud droplet microphysics and thermodynamic phase as a function of temperature or height, can be correlated with details of the aerosol field to provide insight on how these particles are affecting cloud properties and their consequences to cloud lifetime, precipitation, water cycle, and general energy balance. Unfortunately, today's experimental methods still lack the observational tools that can characterize the true evolution of the cloud microphysical, spatial and temporal structure in the cloud droplet scale, and then link these characteristics to environmental factors and properties of the cloud condensation nuclei. Here we propose and demonstrate a new experimental approach (the cloud scanner instrument) that provides the microphysical information missed in current experiments and remote sensing options. Cloud scanner measurements can be performed from aircraft, ground, or satellite by scanning the side of the clouds from the base to the top, providing us with the unique opportunity of obtaining snapshots of the cloud droplet microphysical and thermodynamic states as a function of height and brightness temperature in clouds at several development stages. The brightness temperature profile of the cloud side can be directly associated with the thermodynamic phase of the droplets to provide information on the glaciation temperature as a function of different ambient conditions, aerosol concentration, and type. An aircraft prototype of the cloud scanner was built and flew in a field campaign in Brazil. The CLAIM-3D (3-Dimensional Cloud Aerosol Interaction Mission) satellite concept proposed here combines several techniques to simultaneously measure the vertical profile of cloud microphysics, thermodynamic phase, brightness temperature, and aerosol amount and type in the neighborhood of the clouds. The wide wavelength range, and the use of multi-angle polarization measurements proposed for this mission allow us to estimate the availability and characteristics of aerosol particles acting as cloud condensation nuclei, and their effects on the cloud microphysical structure. These results can provide unprecedented details on the response of cloud droplet microphysics to natural and anthropogenic aerosols in the size scale where the interaction really happens.

Rational Design and 3D-Pharmacophore Mapping of 5 `-Thiourea-Substituted alpha-Thymidine Analogues as Mycobacterial TMPK Inhibitors

Thymidine monophosphate kinase (TMPK) has emerged as an attractive target for developing inhibitors of Mycobacterium tuberculosis growth. In this study the receptor-independent (RI) 4D-QSAR formalism has been used to develop QSAR models and corresponding 3D-pharmacophores for a set of 5`-thiourea-substituted alpha-thymidine inhibitors. Models were developed for the entire training set and for a subset of the training set consisting of the most potent inhibitors. The optimized (RI) 4D-QSAR models are statistically significant (r(2) = 0.90, q(2) = 0.83 entire set, r(2) = 0.86, q(2) = 0.80 high potency subset) and also possess good predictivity based on test set predictions. The most and least potent inhibitors, in their respective postulated active conformations derived from the models, were docked in the active site of the TMPK crystallographic structure. There is a solid consistency between the 3D-pharmacophore sites defined by the QSAR models and interactions with binding site residues. This model identifies new regions of the inhibitors that contain pharmacophore sites, such as the sugar-pyrimidine ring structure and the region of the 5`-arylthiourea moiety. These new regions of the ligands can be further explored and possibly exploited to identify new, novel, and, perhaps, better antituberculosis inhibitors of TMPKmt. Furthermore, the 3D-pharmacophores defined by these models can be used as a starting point for future receptor-dependent antituberculosis drug design as well as to elucidate candidate sites for substituent addition to optimize ADMET properties of analog inhibitors.

Probing the Large Magellanic Cloud age gap at intermediate cluster masses

The Large Magellanic Cloud (LMC) has a rich star cluster system spanning a wide range of ages and masses. One striking feature of the LMC cluster system is the existence of an age gap between 3 and 10 Gyr. But this feature is not clearly seen among field stars. Three LMC fields containing relatively poor and sparse clusters whose integrated colours are consistent with those of intermediate-age simple stellar populations have been imaged in BVI with the Optical Imager (SOI) at the Southern Telescope for Astrophysical Research (SOAR). A total of six clusters, five of them with estimated initial masses M < 104 M(circle dot), were studied in these fields. Photometry was performed and colour-magnitude diagrams (CMDs) were built using standard point spread function fitting methods. The faintest stars measured reach V similar to 23. The CMD was cleaned from field contamination by making use of the three-dimensional colour and magnitude space available in order to select stars in excess relative to the field. A statistical CMD comparison method was developed for this purpose. The subtraction method has proven to be successful, yielding cleaned CMDs consistent with a simple stellar population. The intermediate-age candidates were found to be the oldest in our sample, with ages between 1 and 2 Gyr. The remaining clusters found in the SOAR/SOI have ages ranging from 100 to 200 Myr. Our analysis has conclusively shown that none of the relatively low-mass clusters studied by us belongs to the LMC age gap.

Structural and chemical basis for anticancer activity of a series of 'beta'-tubulin ligands: molecular modeling and 3D QSAR studies

An important approach to cancer therapy is the design of small molecule modulators that interfere with microtubule dynamics through their specific binding to the ²-subunit of tubulin. In the present work, comparative molecular field analysis (CoMFA) studies were conducted on a series of discodermolide analogs with antimitotic properties. Significant correlation coefficients were obtained (CoMFA(i), q² =0.68, r²=0.94; CoMFA(ii), q² = 0.63, r²= 0.91), indicating the good internal and external consistency of the models generated using two independent structural alignment strategies. The models were externally validated employing a test set, and the predicted values were in good agreement with the experimental results. The final QSAR models and the 3D contour maps provided important insights into the chemical and structural basis involved in the molecular recognition process of this family of discodermolide analogs, and should be useful for the design of new specific ²-tubulin modulators with potent anticancer activity.

Stress distribution in the cervical region of an upper central incisor in a 3D finite element model

The aim of this study was to evaluate the stress distribution in the cervical region of a sound upper central incisor in two clinical situations, standard and maximum masticatory forces, by means of a 3D model with the highest possible level of fidelity to the anatomic dimensions. Two models with 331,887 linear tetrahedral elements that represent a sound upper central incisor with periodontal ligament, cortical and trabecular bones were loaded at 45º in relation to the tooth's long axis. All structures were considered to be homogeneous and isotropic, with the exception of the enamel (anisotropic). A standard masticatory force (100 N) was simulated on one of the models, while on the other one a maximum masticatory force was simulated (235.9 N). The software used were: PATRAN for pre- and post-processing and Nastran for processing. In the cementoenamel junction area, tensile forces reached 14.7 MPa in the 100 N model, and 40.2 MPa in the 235.9 N model, exceeding the enamel's tensile strength (16.7 MPa). The fact that the stress concentration in the amelodentinal junction exceeded the enamel's tensile strength under simulated conditions of maximum masticatory force suggests the possibility of the occurrence of non-carious cervical lesions such as abfractions.

Ventilation behavior in trained and untrained men during incremental test: evidence of one metabolic transition point

This study aimed to describe and compare the ventilation behavior during an incremental test utilizing three mathematical models and to compare the feature of ventilation curve fitted by the best mathematical model between aerobically trained (TR) and untrained ( UT) men. Thirty five subjects underwent a treadmill test with 1 km.h(-1) increases every minute until exhaustion. Ventilation averages of 20 seconds were plotted against time and fitted by: bi-segmental regression model (2SRM); three-segmental regression model (3SRM); and growth exponential model (GEM). Residual sum of squares (RSS) and mean square error (MSE) were calculated for each model. The correlations between peak VO2 (VO2PEAK), peak speed (Speed(PEAK)), ventilatory threshold identified by the best model (VT2SRM) and the first derivative calculated for workloads below (moderate intensity) and above (heavy intensity) VT2SRM were calculated. The RSS and MSE for GEM were significantly higher (p < 0.01) than for 2SRM and 3SRM in pooled data and in UT, but no significant difference was observed among the mathematical models in TR. In the pooled data, the first derivative of moderate intensities showed significant negative correlations with VT2SRM (r = -0.58; p < 0.01) and Speed(PEAK) (r = -0.46; p < 0.05) while the first derivative of heavy intensities showed significant negative correlation with VT2SRM (r = -0.43; p < 0.05). In UT group the first derivative of moderate intensities showed significant negative correlations with VT2SRM (r = -0.65; p < 0.05) and Speed(PEAK) (r = -0.61; p < 0.05), while the first derivative of heavy intensities showed significant negative correlation with VT2SRM (r= -0.73; p < 0.01), Speed(PEAK) (r = -0.73; p < 0.01) and VO2PEAK (r = -0.61; p < 0.05) in TR group. The ventilation behavior during incremental treadmill test tends to show only one threshold. UT subjects showed a slower ventilation increase during moderate intensities while TR subjects showed a slower ventilation increase during heavy intensities.

Free expanding cloud of cold atoms as an atomic standard: Ramsey fringes contrast

A compact frequency standard based on an expanding cold (133)CS cloud is under development in our laboratory. In a first experiment, Cs cold atoms were prepared by a magneto-optical trap in a vapor cell, and a microwave antenna was used to transmit the radiation for the clock transition. The signal obtained from fluorescence of the expanding cold atoms cloud is used to lock a microwave chain. In this way the overall system stability is evaluated. A theoretical model based on a two-level system interacting with the two microwave pulses enables interpretation for the observed features, especially the poor Ramsey fringes contrast. (C) 2008 Optical Society of America.

Shoulder Muscular Activity During Isometric Three-Point Kneeling Exercise on Stable and Unstable Surfaces

The purpose of this study was to determine if performing isometric 3-point kneeling exercises on a Swiss ball influenced the isometric force output and EMG activities of the shoulder muscles when compared with performing the same exercises on a stable base of support. Twenty healthy adults performed the isometric 3-point kneeling exercises with the hand placed either on a stable surface or on a Swiss ball. Surface EMG was recorded from the posterior deltoid, pectoralis major, biceps brachii, triceps brachii, upper trapezius, and serratus anterior muscles using surface differential electrodes. All EMG data were reported as percentages of the average root mean square (RMS) values obtained in maximum voluntary contractions for each muscle studied. The highest load value was obtained during exercise on a stable surface. A significant increase was observed in the activation of glenohumeral muscles during exercises on a Swiss ball. However, there were no differences in EMG activities of the scapulothoracic muscles. These results suggest that exercises performed on unstable surfaces may provide muscular activity levels similar to those performed on stable surfaces, without the need to apply greater external loads to the musculoskeletal system. Therefore, exercises on unstable surfaces may be useful during the process of tissue regeneration.

Observational Characterization of the Downward Atmospheric Longwave Radiation at the Surface in the City of Sao Paulo

This work describes the seasonal and diurnal variations of downward longwave atmospheric irradiance (LW) at the surface in Sao Paulo, Brazil, using 5-min-averaged values of LW, air temperature, relative humidity, and solar radiation observed continuously and simultaneously from 1997 to 2006 on a micrometeorological platform, located at the top of a 4-story building. An objective procedure, including 2-step filtering and dome emission effect correction, was used to evaluate the quality of the 9-yr-long LW dataset. The comparison between LW values observed and yielded by the Surface Radiation Budget project shows spatial and temporal agreement, indicating that monthly and annual average values of LW observed in one point of Sao Paulo can be used as representative of the entire metropolitan region of Sao Paulo. The maximum monthly averaged value of the LW is observed during summer (389 +/- 14 W m(-2): January), and the minimum is observed during winter (332 +/- 12 W m(-2); July). The effective emissivity follows the LW and shows a maximum in summer (0.907 +/- 0.032; January) and a minimum in winter (0.818 +/- 0.029; June). The mean cloud effect, identified objectively by comparing the monthly averaged values of the LW during clear-sky days and all-sky conditions, intensified the monthly average LW by about 32.0 +/- 3.5 W m(-2) and the atmospheric effective emissivity by about 0.088 +/- 0.024. In August, the driest month of the year in Sao Paulo, the diurnal evolution of the LW shows a minimum (325 +/- 11 W m(-2)) at 0900 LT and a maximum (345 12 W m-2) at 1800 LT, which lags behind (by 4 h) the maximum diurnal variation of the screen temperature. The diurnal evolution of effective emissivity shows a minimum (0.781 +/- 0.027) during daytime and a maximum (0.842 +/- 0.030) during nighttime. The diurnal evolution of all-sky condition and clear-sky day differences in the effective emissivity remain relatively constant (7% +/- 1%), indicating that clouds do not change the emissivity diurnal pattern. The relationship between effective emissivity and screen air temperature and between effective emissivity and water vapor is complex. During the night, when the planetary boundary layer is shallower, the effective emissivity can be estimated by screen parameters. During the day, the relationship between effective emissivity and screen parameters varies from place to place and depends on the planetary boundary layer process. Because the empirical expressions do not contain enough information about the diurnal variation of the vertical stratification of air temperature and moisture in Sao Paulo, they are likely to fail in reproducing the diurnal variation of the surface emissivity. The most accurate way to estimate the LW for clear-sky conditions in Sao Paulo is to use an expression derived from a purely empirical approach.