Accounting for adsorption and desorption in Lattice Boltzmann simulations

We report a Lattice-Boltzmann scheme that accounts for adsorption and desorption in the calculation of mesoscale dynamical properties of tracers in media of arbitrary complexity. Lattice Boltzmann simulations made it possible to solve numerically the coupled Navier-Stokes equations of fluid dynamics and Nernst-Planck equations of electrokinetics in complex, heterogeneous media. With the moment propagation scheme, it became possible to extract the effective diffusion and dispersion coefficients of tracers, or solutes, of any charge, e.g., in porous media. Nevertheless, the dynamical properties of tracers depend on the tracer-surface affinity, which is not purely electrostatic and also includes a species-specific contribution. In order to capture this important feature, we introduce specific adsorption and desorption processes in a lattice Boltzmann scheme through a modified moment propagation algorithm, in which tracers may adsorb and desorb from surfaces through kinetic reaction rates. The method is validated on exact results for pure diffusion and diffusion-advection in Poiseuille flows in a simple geometry. We finally illustrate the importance of taking such processes into account in the time-dependent diffusion coefficient in a more complex porous medium.

Um novo modelo para os sítios de interação dos antagonistas H2, baseado na caracterização química dos sítios primário e secundário por QSAR- 3D

A new model for the H2 antagonists binding site is postulated based on adsorption coefficient values of sixteen antagonists, in the affinities constants of the primary and secondary binding sites, and in the chemical characterization of these sites by 3D-QSAR. All study compounds are in the extended conformation and deprotonated form. The lateral validation of the QSARs, CoMFA analysis, affinity constants and chemical similarity data suggest that the antagonists block the proton pump in the H2 receptor interacting with two tyrosines - one in the helix 5, and other in the helix 6.

Setting priorities in clinical and health services research: Properties of an adapted and updated method

Objectives: The objectives of this study is to review the set of criteria of the Institute of Medicine (IOM) for priority-setting in research with addition of new criteria if necessary, and to develop and evaluate the reliability and validity of the final priority score. Methods: Based on the evaluation of 199 research topics, forty-five experts identified additional criteria for priority-setting, rated their relevance, and ranked and weighted them in a three-round modified Delphi technique. A final priority score was developed and evaluated. Internal consistency, test–retest and inter-rater reliability were assessed. Correlation with experts’ overall qualitative topic ratings were assessed as an approximation to validity. Results: All seven original IOM criteria were considered relevant and two new criteria were added (“potential for translation into practice”, and “need for knowledge”). Final ranks and relative weights differed from those of the original IOM criteria: “research impact on health outcomes” was considered the most important criterion (4.23), as opposed to “burden of disease” (3.92). Cronbach’s alpha (0.75) and test–retest stability (interclass correlation coefficient = 0.66) for the final set of criteria were acceptable. The area under the receiver operating characteristic curve for overall assessment of priority was 0.66. Conclusions: A reliable instrument for prioritizing topics in clinical and health services research has been developed. Further evaluation of its validity and impact on selecting research topics is required

Funciones termodinámicas relativas a la transferencia del ketoprófen desde el agua hasta algunos sistemas orgánicos

The thermodynamics of molal partitioning of ketoprofen (KTP) was studied in cyclohexane/buffer (CH/W), octanol/buffer (ROH/W), and dimyristoyl phosphatidylcholine (DMPC), dipalmitoyl phosphatidylcholine (DPPC), and egg lecithin (EGG/W) liposome systems. In all cases the partition coefficients (Kmo/w)were greater than unity; therefore the standard free energies of transfer were negative indicating affinity of KTP for organic media. The Kmo/w values were approximately seventy-fold higher in the ROH/W system compared with the CH/W system. On the other hand, the Kmo/w values were approximately ten or fifty-fold higher in the liposomes compared with the ROH/W system. In all cases, the standard enthalpies and entropies of transfer of KTP were positive indicating some degree of participation of the hydrophobic hydration on partitioning processes.

Can affinity interactions influence the partitioning of glucose-6-phosphate dehydrogenase in two-phase aqueous micellar systems?

In this work, we provide an investigation of the role and strength of affinity interactions on the partitioning of the glucose-6-phosphate dehydrogenase in aqueous two-phase micellar systems. These systems are constituted of micellar surfactant solutions and offer both hydrophobic and hydrophilic environments, providing selectivity to biomolecules. We studied G6PD partitioning in systems composed of the nonionic surfactants, separately, in the presence and absence of affinity ligands. We observed that G6PD partitions to the micelle-poor phase, owing to the strength of excluded-volume interactions in these systems that drive the protein to the micelle-poor phase, where there is more free volume available.

Carcinogenicidade do carbendazim e seus metabólitos

The carcinogenic potential of carbendazim and its metabolites was analyzed using statistical treatment of electronic parameters obtained from DFT/ 6-311++G(d,p) and AM1 calculations. The carcinogen-DNA interaction is described in the framework of the theory of unsynchronized resonance of covalent bond as a process of electron transfer involving the HOMO and LUMO frontier orbitals. Through a Principal Component Analysis (PCA) of the electron affinity, carcinogen-DNA interaction energy, electrostatic attraction and cell membrane permeability (dipole moment m and partition coefficient LogP) evidence was obtained showing carbendazim displays carcinogenic activity. For the metabolites of carbendazim, no evidence was found in the literature of their carcinogenic activities. However, the electronic parameters for these metabolites exhibited similarity to known carcinogens, thereby showing the importance of the results obtained in this study for a policy based on the precautionary principle.

Electron transfer by singlet excited state of porphyn and electron acceptor affinity in rigid medium: photoacoustic phase angle analysis

Photoacoustic spectroscopy provides information about both amplitude and phase of the response of a system to an optical excitation process. This paper presents the studies of the phase in the electron transfer process between octaethylporphyn (OEP) and quinone molecules dispersed in a polymeric matrix. It was observed a tendency in the phase behavior to small values only in the spectral region near to 620 nm, while for shorter wavelength did not show any tendency. These measurements suggested that the electron transfer to acceptor occurred with the participation of octaethylporphyn singlet excited state.

Modeling and simulation of forced-air cooling of strawberries using variable convective coefficient

In the forced-air cooling process of fruits occurs, besides the convective heat transfer, the mass transfer by evaporation. The energy need in the evaporation is taken from fruit that has its temperature lowered. In this study it has been proposed the use of empirical correlations for calculating the convective heat transfer coefficient as a function of surface temperature of the strawberry during the cooling process. The aim of this variation of the convective coefficient is to compensate the effect of evaporation in the heat transfer process. Linear and exponential correlations are tested, both with two adjustable parameters. The simulations are performed using experimental conditions reported in the literature for the cooling of strawberries. The results confirm the suitability of the proposed methodology.

Effective diffusivity and convective mass transfer coefficient during the drying of bananas

In this article, a methodology is used for the simultaneous determination of the effective diffusivity and the convective mass transfer coefficient in porous solids, which can be considered as an infinite cylinder during drying. Two models are used for optimization and drying simulation: model 1 (constant volume and diffusivity, with equilibrium boundary condition), and model 2 (constant volume and diffusivity with convective boundary condition). Optimization algorithms based on the inverse method were coupled to the analytical solutions, and these solutions can be adjusted to experimental data of the drying kinetics. An application of optimization methodology was made to describe the drying kinetics of whole bananas, using experimental data available in the literature. The statistical indicators enable to affirm that the solution of diffusion equation with convective boundary condition generates results superior than those with the equilibrium boundary condition.

Evapotranspiration and crop coefficient of drip irrigated watermelon in Piaui coastline, Brazil

The knowledge of the evapotranspiration (ETc) and crop coefficient (Kc) is fundamental to plan and to manage the irrigation of any crop. The aim of this study was to determine the daily and hourly evapotranspiration of drip irrigated watermelon (Citrullus Lanatus, var. Crimson Sweet) and crop coefficient (Kc) in each crop development phase. The experiment was carried out in an experimental area of 1.27 ha of Embrapa Mid-North, localized in Parnaíba (02°54'S, 41°47'W and 46 m above of sea), State of Piauí, Brazil, from September to November, 2006. Electronic weighing lysimeters of 1.5 m x 1.5 m wide and long and 1.0 m deep were used to obtain the evapotranspiration. The plants were drip irrigated with a lateral row per plant row and drippers spaced 0.5 m from each other. The reference evapotranspiration (ETo) was estimated using the Penman-Monteith equation from the climatic data obtained by electronic sensors. The total evapotranspiration during the watermelon crop cycle cultivated in the state of Piauí was 233.87 mm, with mean values of 3.7 mm day-1, minimum of 1.18 and maximum of 8.14 mm day-1. The Kc of the drip irrigated watermelon was 0.18 in the initial stage of crop growth; 0.18 to 1.3, in crop development stage; 1.3 in the intermediate stage and 0.43 in the final stage.

Crop coefficient and water consumption of eggplant in no-tillage system and conventional soil preparation

Under organic management in Seropédica-RJ, Brazil, using a weighing lysimeter, the crop coefficients (kc), the maximum evapotranspiration and the productivity of eggplant cultivation under two cropping systems (no tillage with straw plus soil with conventional preparation) were determined. A whole randomized layout with two treatments (no tillage and conventional) and five replicates during 134 days of cultivation were adopted. There were no significant differences in the eggplant cultivation in the two cropping systems, with a maximum commercial productivity obtained from 47.42 Mg ha-1 for the no-tillage system, and 47.91 Mg ha-1 for the conventional tillage. The accumulated ETc was 285.15 and 323.44 mm for the no-tillage and conventional, respectively. The crop coefficients value for the phases: 1 - transplanting, flowering, 2 - flowering-fruiting, 3 - fruit- first harvesting, 4- first harvesting of the final crop cycle was 0.83, 0.77, 0.90 and 0.97 in no-tillage system for the respective phases and for the conventional one 0.81, 1.14, 1.17 and 1.05 for the same steps described above.

Evapotranspiration and crop coefficient for potato in organic farming

The aim of this study was to quantify the water consumption and the crop coefficients (Kc) for the potato (Solanum tuberosum L.), in Seropédica, Rio de Janeiro (RJ), Brazil, under organic management, and to simulate the crop evapotranspiration (ETc) using the Kc obtained in the field and the ones recommended by the Food and Agriculture Organization (FAO). The water consumption was obtained through soil water balance, using TDR probes installed at 0.15m and 0.30m deep. At the different stages of development, the Kc was determined by the ratio of ETc and reference evapotranspiration, obtained by Penman-Monteith FAO 56. The crop coefficients obtained were 0.35, 0.45, 1.29 and 0.63. The accumulated ETc obtained in the field was 109.6 mm, while the ETc accumulated from FAO's Kc were 142.2 and 138mm, respectively, considering the classical values and the values adjusted to the local climatic conditions. The simulation of water consumption based on meteorological data of historical series from 1961 to 2007 provided higher value of ETc when compared with the one obtained in the field. From the meteorological data of historical series, it was observed that the use of Kc recommended by FAO may overestimate the amount of irrigation water by 9%, over the same growing season.

Magnetic Resocance Imaging Methods in the Follow-up of Multiple Sclerosis and in Farby Disease

Multiple sclerosis (MS) is a chronic immune-mediated inflammatory disorder of the central nervous system. MS is the most common disabling central nervous system (CNS) disease of young adults in the Western world. In Finland, the prevalence of MS ranges between 1/1000 and 2/1000 in different areas. Fabry disease (FD) is a rare hereditary metabolic disease due to mutation in a single gene coding α-galactosidase A (alpha-gal A) enzyme. It leads to multi-organ pathology, including cerebrovascular disease. Currently there are 44 patients with diagnosed FD in Finland. Magnetic resonance imaging (MRI) is commonly used in the diagnostics and follow-up of these diseases. The disease activity can be demonstrated by occurrence of new or Gadolinium (Gd)-enhancing lesions in routine studies. Diffusion-weighted imaging (DWI) and diffusion tensor imaging (DTI) are advanced MR sequences which can reveal pathologies in brain regions which appear normal on conventional MR images in several CNS diseases. The main focus in this study was to reveal whether whole brain apparent diffusion coefficient (ADC) analysis can be used to demonstrate MS disease activity. MS patients were investigated before and after delivery and before and after initiation of diseasemodifying treatment (DMT). In FD, DTI was used to reveal possible microstructural alterations at early timepoints when excessive signs of cerebrovascular disease are not yet visible in conventional MR sequences. Our clinical and MRI findings at 1.5T indicated that post-partum activation of the disease is an early and common phenomenon amongst mothers with MS. MRI seems to be a more sensitive method for assessing MS disease activity than the recording of relapses. However, whole brain ADC histogram analysis is of limited value in the follow-up of inflammatory conditions in a pregnancy-related setting because the pregnancy-related physiological effects on ADC overwhelm the alterations in ADC associated with MS pathology in brain tissue areas which appear normal on conventional MRI sequences. DTI reveals signs of microstructural damage in brain white matter of FD patients before excessive white matter lesion load can be observed on conventional MR scans. DTI could offer a valuable tool for monitoring the possible effects of enzyme replacement therapy in FD.

Genetic control of characters associated with bean golden mosaic geminivirus resistance in Phaseolus vulgaris L.

Bean golden mosaic is the most important viral disease of the bean crop (Phaseolus vulgaris L.) in Latin America. The genetics of resistance to a Brazilian strain of bean golden mosaic virus (BGMV), was studied in a 4 x 4 diallel cross without reciprocals, among the parental genotypes DOR 303, EMGOPA 201 Ouro, Carnaval, and Redlands Greenleaf C. Seedlings of the four parents, six F1 hybrids, 12 backcrosses, and F2 generations for each combination were inoculated on the eighth day after sowing by exposure to a viruliferous whitefly (Bemisia tabaci Genn.) population for 24 h, in a glasshouse, prior to transplantation to field conditions. The full set of two parents, F1, F2 and respective backcrosses for each combination was considered to be a family. Data were recorded and analyzed for foliar yellowing, plant dwarfing, and pod malformation, using a randomized block design, with two replications. Weighted generation mean analysis was performed for each of the six families. An additive gene action model was significant for the three characteristics evaluated. On the other hand, non-additive gene action had greater absolute value in most cases. Resistance to foliar yellowing conferred by genes from DRO 303 was highly heritable and was expressed equally well in the different genetic backgrounds evaluated. Such resistance may be oligogenic. Broad- and narrow-sense heritabilities were relatively high for all response traits. The three traits studied were all positively correlated, indicating that they can be simultaneously selected for enhancement. The highest correlation coefficient was obtained for dwarfing x pod malformation.