Application of a new reverse Monte Carlo algorithm to polyatomic molecular systems. I. Liquid water

Using a new reverse Monte Carlo algorithm, we present simulations that reproduce very well several structural and thermodynamic properties of liquid water. Both Monte Carlo, molecular dynamics simulations and experimental radial distribution functions used as input are accurately reproduced using a small number of molecules and no external constraints. Ad hoc energy and hydrogen bond analysis show the physical consistency and limitations of the generated RMC configurations. (C) 2001 American Institute of Physics.

Monte Carlo thermodynamic and structural properties of the TIP4P water model: dependence on the computational conditions

Classical Monte Carlo simulations were carried out on the NPT ensemble at 25°C and 1 atm, aiming to investigate the ability of the TIP4P water model [Jorgensen, Chandrasekhar, Madura, Impey and Klein; J. Chem. Phys., 79 (1983) 926] to reproduce the newest structural picture of liquid water. The results were compared with recent neutron diffraction data [Soper; Bruni and Ricci; J. Chem. Phys., 106 (1997) 247]. The influence of the computational conditions on the thermodynamic and structural results obtained with this model was also analyzed. The findings were compared with the original ones from Jorgensen et al [above-cited reference plus Mol. Phys., 56 (1985) 1381]. It is notice that the thermodynamic results are dependent on the boundary conditions used, whereas the usual radial distribution functions g(O/O(r)) and g(O/H(r)) do not depend on them.

Effective pair potentials and structure of water

Classical Monte Carlo calculations have been performed in order to investigate the ability of the TIP4P, SPC, and SPCE water models to reproduce the structural features of liquid water. The simulations were carried out in the NPT ensemble at 4 thermodynamic conditions. The results are compared with recent neutron diffraction data. Essentially, the three models capture equally well the thermodynamic and structural features of water. Although they were parametrized to reproduce the water properties at ambient conditions, the agreement with the experimental pair correlation functions was even better at supercritical conditions. This is because the effective pair potentials have some difficulty to reproduce cooperative interactions, like hydrogen bonds. These interactions are less effective at supercritical conditions, where the liquid behaves roughly like a gas.

Avaliação do tempo de trânsito esofágico pelo ultrassom: influência do gênero e índice de massa corpórea

OBJETIVO: Utilizar a ultrassonografia do esôfago intra-abdominal para avaliar o tempo de trânsito esofágico para água e iogurte, em posição ortostática, e avaliar a influência do gênero e índice de massa corpórea. MATERIAIS E MÉTODOS: Foram estudados 89 indivíduos adultos jovens, sem clínica de doenças do trato gastrintestinal superior, sendo 40 do gênero feminino (média de 20,13 ± 1,62 anos) e 49 do gênero masculino (média de 20,43 ± 2,17 anos). O tempo de trânsito esofágico foi cronometrado, com o paciente em posição ortostática, durante a deglutição de água e iogurte. RESULTADOS: O tempo de trânsito esofágico para as mulheres e para os homens foi, respectivamente: para água, de 5,84 ± 1,60 segundos versus 6,66 ± 1,68 segundos, e para iogurte, de 9,12 ± 1,96 segundos versus 9,28 ± 1,70 segundos. Não se constatou diferença entre os gêneros masculino e feminino, apesar de o fator índice de massa corpórea ser menor nas mulheres. CONCLUSÃO: Os dados obtidos do tempo de trânsito esofágico para alimento líquido (água) e pastoso (iogurte), em posição ortostática, em adultos jovens não mostraram diferença entre os gêneros, mesmos nas mulheres com índice de massa corpórea menor em relação aos homens.

Glass transitions and state diagram for freeze-dried pineapple

Glass transition temperature of freeze-dried pineapple conditioned by adsorption at various water activities at 25 degreesC was determined by differential scanning calorimetry (DSC). High moisture content samples corresponding to water activities higher than 0.9, obtained by liquid water addition, were also analysed. The DSC traces showed a well-visible shift in baseline at the glass transition temperature (T(g)). Besides, no ice formation was observed until water activity was equal to 0.75. For water activities lower than 0.88, the glass transition curve showed that T(g) decreased with increasing moisture content and the experimental data could be well-correlated by the Gordon-Taylor equation. For higher water activities, this curve exhibited a discontinuity, with suddenly increasing glass transition temperatures approaching a constant value that corresponds to the T(g) of the maximally freeze-concentrated amorphous matrix. The unfreezable water content was determined through melting enthalpy dependence on the sample moisture content.

Efeito da velocidade de congelamento sobre a liofilização, reidratação e atributos de qualidade de fatias de maçã

Pós-graduação em Engenharia e Ciência de Alimentos - IBILCE

Análise da viabilidade de simulações com feixes de prótons de 100, 150, 200 e 250 MeV em alvos heterogêneos

In the recent years, the use of proton beams in radiotherapy has been an outstanding progress (SMITH, 2006). Up to now, computed tomography (CT) is a prerequisite for treatment planning in this kind of therapy because it provides the electron density distribution required for calculation of dose and the interval of doses. However, the use of CT images for proton treatment planning ignores fundamental differences in physical interaction processes between photons and protons and is, therefore, potentially inaccurate (SADROZINSKI, 2004). Proton CT (pCT) can in principle directly measure the density distribution needed in a patient for the dose distribution (SCHULTE, et al, 2004). One important problem that should be solved is the implementation of image reconstruction algorithms. In this sense, it is necessary to know how the presence of materials with different density and composition interfere in the energy deposition by ionization and coulomb excitation, during its trajectory. The study was conducted in two stages, was used in both the program SRIM (The Stopping and Range of Ions in Matter) to perform simulations of the interaction of proton beams with pencil beam type. In the first step we used the energies in the range of 100-250 MeV (ZIEGLER, 1999). The targets were set to 50 mm in length for the beam of 100 MeV, due to its interaction with the target, and short-range, and 70 mm for 150, 200 and 250 MeV The target was composed of liquid water and a layer of 6 mm cortical bone (ICRP). It were made 9 simulations varying the position of the heterogeneity of 5 mm. In the second step the energy of 250 MeV was taken out from the simulations, due to its greater energy and less interaction. The targets were diminished to 50 mm thick to standardize the simulations. The layer of bone was divided into two equal parts and both were put in the ends of the target... (Complete abstract click electronic access below)

Identification of oligomers in polyethyleneterephthalate bottles for mineral water and fruit juice - Development and validation of a high-performance liquid chromatographic method for the determination of first series cyclic trimer

Cyclic oligomers were identified in PET bottles used for mineral water and fruit juice using MS and H-1 and C-13 NMR: a first series cyclic trimer, a first series cyclic tetramer, a first series cyclic dimmer and a second series cyclic trimer. An analytical method to determine first series cyclic trimer in these bottles was developed and validated, using HPLC. The first series cyclic trimer levels were 316-462 mg/100 g of PET bottle. (c) 2005 Elsevier B.V. All rights reserved.

Determination of Glyphosate in Water Samples by Multi-pumping Flow System Coupled to a Liquid Waveguide Capillary Cell

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Determination of carbofuran and 3-hydroxycarbofuran residues in coconut water by solid-phase extraction and liquid chromatography with UV detection

A simple method was developed to determine carbofuran and 3-hydroxycarbofuran in coconut water. The procedure involved solid-phase extraction using C-18 cartridges with acetonitrile for elution. The analysis of these compounds was carried out by liquid chromatography with UV detection at 275 nm using a gradient solvent system. The method was validated with fortified samples at different concentration levels (0.01-2.5 mu g/mL). Average recoveries ranged from 81 to 95% with relative standard deviation between 1.6 and 12.5%. Each recovery analysis was repeated at least five times. Detection limits ranged from 0.008 to 0.01 mu g/mL. The analytical procedure was applied to coconut water samples from palms submitted to treatment with commercial formulation under field conditions.

Determination of pesticide residues in coconut water by liquid-liquid extraction and gas chromatography with electron-capture plus thermionic specific detection and solid-phase extraction and high-performance liquid chromatography with ultraviolet detection

Two simple methods were developed to determine, 11 pesticides in coconut water, a natural isotonic drink rich in salts, sugars and vitamins consumed by the people and athletes. The first procedure involves solid-phase extraction using Sep-Pak Vac C-18 disposable cartridges with methanol for elution. Isocratic analysis was carried out by means of high-performance liquid chromatography with ultraviolet detection at 254 nm to analyse captan, chlorothalonil, carbendazim, lufenuron and diafenthiuron. The other procedure is based on liquid-liquid extraction with hexane-dichloromethane (1:1, v/v), followed by gas chromatographic analysis with effluent splitting to electron-capture detection for determination of endosulfan, captan, tetradifon and trichlorfon and thermionic specific detection for determination of malathion, parathion-methyl and monocrotophos. The methods were validated with fortified samples at different concentration levels (0.01-12.0 mg/kg). Average recoveries ranged from 75 to 104% with relative standard deviations between 1.4 and 11.5%. Each recovery analysis was repeated at least five times. Limits of detection ranged from 0.002 to 2.0 mg/kg. The analytical procedures were applied to 15 samples and no detectable amounts of the pesticides were found in any samples under the conditions described. (C) 2002 Elsevier B.V. B.V. All rights reserved.

Liquid-phase blocking sandwich enzyme-linked immunosorbent assay for detection of antibodies against foot-and-mouth disease virus in water buffalo sera

Objective-To develop and apply the liquid-phase blocking sandwich ELISA (BLOCKING-ELISA) for the quantification of antibodies against foot-and-mouth disease virus (FMDV) strains O-1 Campos, A(24) Cruzeiro, and C-3 Indaial.Design-Antibody quantification.Sample Population-158 water buffalo from various premises of São Paulo Stale-Brazil. The sera were collected either from systemically vaccinated or nonvaccinated animals.Procedure-The basic reagents of BLOCKING-ELISA (capture and detector antibodies, virus antigens, and conjugate) were prepared and the reaction was optimized and standardized to quantify water buffalo antibodies against FMDV. An alternative procedure based on mathematical interpolation was adopted to estimate more precisely the antibody 50% competition liters in the BLOCKING-ELISA. These titers were compared with the virus-neutralization test (VNT) titers to determine the correlation between these techniques. The percentages of agreement, cutoff points, and reproducibility also were determined.Results-The antibody liters obtained in the BLOCKING-ELISA had high positive correlation coefficients with VNT, reaching values of 0.90 for O-1 Campos and C-3 Indaial, and 0.82 for the A(24) Cruzeiro (P < 0.0005). The cutoff points obtained by use of the copositivity and conegativity curves allowed determination of high levels of agreement between BLOCKLNG-ELISA and VNT antibody titers against the 3 FMDV strains analyzed.Conclusions-The results characterized by high cor relation coefficients, levels of agreement, and reproducibility indicate that the BLOCKING-ELISA may replace the conventional VNT for detection and quantification of antibodies from water buffalo sera to FMDV.

Thermodynamic properties of liquid mixtures. II. Dimethylformamide-water

The excess enthalpy of mixing of DMF-water was measured at 25° C in the 0-1 molar fraction range. The maximum of heat is developed for a 0.33 DMF molar fraction. The excess partial molar and other excess quantities were also calculated for the DMF-water system at 25° C. The results suggest a strong interaction between DMF and water. © 1983.

Thermodynamic properties of liquid mixtures. III. Acetone-water

The excess enthalpy of mixing of acetone-water was measured at 25°C in the 0-1 molar fraction range. The minimum and the maximum in the H E (X 2) curve occurred at X 2 = 0.18 and X 2 = 0.85, respectively. The excess partial molar and other excess quantities were also calculated for the acetone-water system at 25°C. The results are interpreted in view of the influence of acetone on the structure of water. © 1983.

Determination of estrogenic mycotoxins in environmental water samples by low-toxicity dispersive liquid-liquid microextraction and liquid chromatography-tandem mass spectrometry

A novel, simple, rapid and eco-friendly method based on dispersive liquid-liquid microextraction using a bromosolvent was developed to determine six estrogenic mycotoxins (zearalenone, zearalanone, alpha-zearalanol, beta-zearalanol, alpha-zearalenol and beta-zearalenol) in water samples by liquid chromatography-electrospray ionization tandem mass spectrometry in the negative mode (LC-ESI-MS/MS). The optimal conditions for this method include the use of 100 mu L bromocyclohexane as an extraction solvent (using a non-dispersion solvent), 10 mL of aqueous sample (adjusted to pH 4), a vortex extraction time of 2 min, centrifugation for 10 min at 3500 rpm and no ionic strength adjustment. The calibration function was linear and was verified by applying the Mandel fitting test with a 95% confidence level. No matrix effect was observed. According to the relative standard deviations (RSDs), the precision was better than 13% for the repeatability and intermediate precision. The average recoveries of the spiked compounds ranged from 81 to 118%. The method limits of detection (LOD) and quantification (LOQ) considering a 125-fold pre-concentration step were 4-20 and 8-40 ng L-1, respectively. Next, the method was applied to the analysis of the environmental aqueous samples, demonstrating the presence of beta-zearalanol and zearalanone in the river water samples. (C) 2015 Elsevier B.V. All rights reserved.