Representation of the Weddell Sea deep water masses in the ocean component of the NCAR-CCSM model

We examine Weddell Sea deep water mass distributions with respect to the results from three different model runs using the oceanic component of the National Center for Atmospheric Research Community Climate System Model (NCAR-CCSM). One run is inter-annually forced by corrected NCAR/NCEP fluxes, while the other two are forced with the annual cycle obtained from the same climatology. One of the latter runs includes an interactive sea-ice model. Optimum Multiparameter analysis is applied to separate the deep water masses in the Greenwich Meridian section (into the Weddell Sea only) to measure the degree of realism obtained in the simulations. First, we describe the distribution of the simulated deep water masses using observed water type indices. Since the observed indices do not provide an acceptable representation of the Weddell Sea deep water masses as expected, they are specifically adjusted for each simulation. Differences among the water masses` representations in the three simulations are quantified through their root-mean-square differences. Results point out the need for better representation (and inclusion) of ice-related processes in order to improve the oceanic characteristics and variability of dense Southern Ocean water masses in the outputs of the NCAR-CCSM model, and probably in other ocean and climate models.

Experimental investigations on the first Townsend coefficient in pure isobutane

In this work we present results of the first Townsend coefficient (alpha) in pure isobutane by measuring the current growth as a function of the electric field strength in a pulsed irradiation regime. A Resistive Plate Chamber (RPC)-like configuration was used. To validate this method, as well as to crosscheck the experimental apparatus, measurements of the alpha parameter were firstly carried out with pure nitrogen and the results compared to the accurate data available in the literature. The data obtained with isobutane in a field range from 145 Td up to 200 Td were well-matched to those calculated with Magboltz versions 2.7.1 and 2.8.6. The experimental consistency of these results with other published data in the range of 550-1300 Td was very good, as demonstrated by the use of the Korff parameterization. (C) 2012 Elsevier B.V. All rights reserved.

Interactive quadrangulation with reeb atlases and connectivity textures

Creating high-quality quad meshes from triangulated surfaces is a highly nontrivial task that necessitates consideration of various application specific metrics of quality. In our work, we follow the premise that automatic reconstruction techniques may not generate outputs meeting all the subjective quality expectations of the user. Instead, we put the user at the center of the process by providing a flexible, interactive approach to quadrangulation design. By combining scalar field topology and combinatorial connectivity techniques, we present a new framework, following a coarse to fine design philosophy, which allows for explicit control of the subjective quality criteria on the output quad mesh, at interactive rates. Our quadrangulation framework uses the new notion of Reeb atlas editing, to define with a small amount of interactions a coarse quadrangulation of the model, capturing the main features of the shape, with user prescribed extraordinary vertices and alignment. Fine grain tuning is easily achieved with the notion of connectivity texturing, which allows for additional extraordinary vertices specification and explicit feature alignment, to capture the high-frequency geometries. Experiments demonstrate the interactivity and flexibility of our approach, as well as its ability to generate quad meshes of arbitrary resolution with high-quality statistics, while meeting the user's own subjective requirements.

Constitutive models for biodegradable thermoplastic ropes for ligament repair

The concept behind a biodegradable ligament device is to temporarily replace the biomechanical functions of the ruptured ligament, while it progressively regenerates its capacities. However, there is a lack of methods to predict the mechanical behaviour evolution of the biodegradable devices during degradation, which is an important aspect of the project. In this work, a hyper elastic constitutive model will be used to predict the mechanical behaviour of a biodegradable rope made of aliphatic polyesters. A numerical approach using ABAQUS is presented, where the material parameters of the model proposal are automatically updated in correspondence to the degradation time, by means of a script in PYTHON. In this method we also use a User Material subroutine (UMAT) to apply a failure criterion base on the strength that decreases according to a first order differential equation. The parameterization of the material model proposal for different degradation times were achieved by fitting the theoretical curves with the experimental data of tensile tests on fibres. To model all the rope behaviour we had considered one step of homogenisation considering the fibres architectures in an elementary volume. (C) 2012 Elsevier Ltd. All rights reserved.

Scalar field description for parametric models of dark energy

We investigate theoretical and observational aspects of a time-dependent parameterization for the dark energy equation of state w(z), which is a well behaved function of the redshift z over the entire cosmological evolution, i.e., z is an element of [-1, infinity). By using a theoretical algorithm of constructing the quintes-sence potential directly from the w(z) function, we derive and discuss the general features of the resulting potential for the cases in which dark energy is separately conserved and when it is coupled to dark matter. Since the parameterization here discussed allows us to divide the parametric plane in defined regions associated to distinct classes of dark energy models, we use some of the most recent observations from type Ia supernovae, baryon acoustic oscillation peak and Cosmic Microwave Background shift parameter to check which class is observationally preferred. We show that the largest portion of the confidence contours lies into the region corresponding to a possible crossing of the so-called phantom divide line at some point of the cosmic evolution.

ESTIMATING REACTION CONSTANTS BY AB INITIO MOLECULAR MODELING: A STUDY ON THE OXIDATION OF PHENOL TO CATECHOL AND HYDROQUINONE IN ADVANCED OXIDATION PROCESSES

Molecular modeling is growing as a research tool in Chemical Engineering studies, as can be seen by a simple research on the latest publications in the field. Molecular investigations retrieve information on properties often accessible only by expensive and time-consuming experimental techniques, such as those involved in the study of radical-based chain reactions. In this work, different quantum chemical techniques were used to study phenol oxidation by hydroxyl radicals in Advanced Oxidation Processes used for wastewater treatment. The results obtained by applying a DFT-based model showed good agreement with experimental values available, as well as qualitative insights into the mechanism of the overall reaction chain. Solvation models were also tried, but were found to be limited for this reaction system within the considered theoretical level without further parameterization.

Parameter recovery for a skew-normal IRT model under a Bayesian approach: hierarchical framework, prior and kernel sensitivity and sample size

Item response theory (IRT) comprises a set of statistical models which are useful in many fields, especially when there is an interest in studying latent variables (or latent traits). Usually such latent traits are assumed to be random variables and a convenient distribution is assigned to them. A very common choice for such a distribution has been the standard normal. Recently, Azevedo et al. [Bayesian inference for a skew-normal IRT model under the centred parameterization, Comput. Stat. Data Anal. 55 (2011), pp. 353-365] proposed a skew-normal distribution under the centred parameterization (SNCP) as had been studied in [R. B. Arellano-Valle and A. Azzalini, The centred parametrization for the multivariate skew-normal distribution, J. Multivariate Anal. 99(7) (2008), pp. 1362-1382], to model the latent trait distribution. This approach allows one to represent any asymmetric behaviour concerning the latent trait distribution. Also, they developed a Metropolis-Hastings within the Gibbs sampling (MHWGS) algorithm based on the density of the SNCP. They showed that the algorithm recovers all parameters properly. Their results indicated that, in the presence of asymmetry, the proposed model and the estimation algorithm perform better than the usual model and estimation methods. Our main goal in this paper is to propose another type of MHWGS algorithm based on a stochastic representation (hierarchical structure) of the SNCP studied in [N. Henze, A probabilistic representation of the skew-normal distribution, Scand. J. Statist. 13 (1986), pp. 271-275]. Our algorithm has only one Metropolis-Hastings step, in opposition to the algorithm developed by Azevedo et al., which has two such steps. This not only makes the implementation easier but also reduces the number of proposal densities to be used, which can be a problem in the implementation of MHWGS algorithms, as can be seen in [R.J. Patz and B.W. Junker, A straightforward approach to Markov Chain Monte Carlo methods for item response models, J. Educ. Behav. Stat. 24(2) (1999), pp. 146-178; R. J. Patz and B. W. Junker, The applications and extensions of MCMC in IRT: Multiple item types, missing data, and rated responses, J. Educ. Behav. Stat. 24(4) (1999), pp. 342-366; A. Gelman, G.O. Roberts, and W.R. Gilks, Efficient Metropolis jumping rules, Bayesian Stat. 5 (1996), pp. 599-607]. Moreover, we consider a modified beta prior (which generalizes the one considered in [3]) and a Jeffreys prior for the asymmetry parameter. Furthermore, we study the sensitivity of such priors as well as the use of different kernel densities for this parameter. Finally, we assess the impact of the number of examinees, number of items and the asymmetry level on the parameter recovery. Results of the simulation study indicated that our approach performed equally as well as that in [3], in terms of parameter recovery, mainly using the Jeffreys prior. Also, they indicated that the asymmetry level has the highest impact on parameter recovery, even though it is relatively small. A real data analysis is considered jointly with the development of model fitting assessment tools. The results are compared with the ones obtained by Azevedo et al. The results indicate that using the hierarchical approach allows us to implement MCMC algorithms more easily, it facilitates diagnosis of the convergence and also it can be very useful to fit more complex skew IRT models.

Analysis of the impact of rainfall assimilation during LBA atmospheric mesoscale missions in Southwest Amazon

The assimilation of satellite estimated precipitation data can be used as an efficient tool to improve the analysis of rainfall generated by numerical models of weather forecast. The system of data assimilation used in this study is cumulus parameterization inversion based on the Kuo scheme. Reanalysis were performed using the field experiment data of the LBA Project (WETAMC and DRYtoWET-AMC), where it was possible to verify an improvement in the simulations results, since the data assimilation corrects the position and the intensity of rainfall in the numerical model. (C) 2012 Elsevier B.V. All rights reserved.

Validation and comparison of two soil-vegetation-atmosphere transfer models for tropical Africa

This study aims to compare and validate two soil-vegetation-atmosphere-transfer (SVAT) schemes: TERRA-ML and the Community Land Model (CLM). Both SVAT schemes are run in standalone mode (decoupled from an atmospheric model) and forced with meteorological in-situ measurements obtained at several tropical African sites. Model performance is quantified by comparing simulated sensible and latent heat fluxes with eddy-covariance measurements. Our analysis indicates that the Community Land Model corresponds more closely to the micrometeorological observations, reflecting the advantages of the higher model complexity and physical realism. Deficiencies in TERRA-ML are addressed and its performance is improved: (1) adjusting input data (root depth) to region-specific values (tropical evergreen forest) resolves dry-season underestimation of evapotranspiration; (2) adjusting the leaf area index and albedo (depending on hard-coded model constants) resolves overestimations of both latent and sensible heat fluxes; and (3) an unrealistic flux partitioning caused by overestimated superficial water contents is reduced by adjusting the hydraulic conductivity parameterization. CLM is by default more versatile in its global application on different vegetation types and climates. On the other hand, with its lower degree of complexity, TERRA-ML is much less computationally demanding, which leads to faster calculation times in a coupled climate simulation.

A general class of zero-or-one inflated beta regression models

This paper proposes a general class of regression models for continuous proportions when the data contain zeros or ones. The proposed class of models assumes that the response variable has a mixed continuous-discrete distribution with probability mass at zero or one. The beta distribution is used to describe the continuous component of the model, since its density has a wide range of different shapes depending on the values of the two parameters that index the distribution. We use a suitable parameterization of the beta law in terms of its mean and a precision parameter. The parameters of the mixture distribution are modeled as functions of regression parameters. We provide inference, diagnostic, and model selection tools for this class of models. A practical application that employs real data is presented. (C) 2011 Elsevier B.V. All rights reserved.

Parametrização e avaliação do modelo DSSAT/Canegro para variedades brasileiras de cana-de-açúcar

O objetivo deste trabalho foi parametrizar e avaliar o modelo DSSAT/Canegro para cinco variedades brasileiras de cana-de-açúcar. A parametrização foi realizada a partir do uso de dados biométricos e de crescimento das variedades CTC 4, CTC 7, CTC 20, RB 86-7515 e RB 83-5486, obtidos em cinco localidades brasileiras. Foi realizada análise de sensibilidade local para os principais parâmetros. A parametrização do modelo foi feita por meio da técnica de estimativa da incerteza de probabilidade generalizada ("generalized likelihood uncertainty estimation", Glue). Para a avaliação das predições, foram utilizados, como indicadores estatísticos, o coeficiente de determinação (R2), o índice D de Willmott e a raiz quadrada do erro-médio (RMSE). As variedades CTC apresentaram índice D entre 0,870 e 0,944, para índice de área foliar, altura de colmo, perfilhamento e teor de sacarose. A variedade RB 83-5486 apresentou resultados similares para teor de sacarose e massa de matéria fresca do colmo, enquanto a variedade RB 86-7515 apresentou valores entre 0,665 e 0,873, para as variáveis avaliadas.

Estimating reaction constants by ab initio molecular modeling: a study on the oxidation of phenol to catechol and hydroquinone in advanced oxidation processes

Molecular modeling is growing as a research tool in Chemical Engineering studies, as can be seen by a simple research on the latest publications in the field. Molecular investigations retrieve information on properties often accessible only by expensive and time-consuming experimental techniques, such as those involved in the study of radical-based chain reactions. In this work, different quantum chemical techniques were used to study phenol oxidation by hydroxyl radicals in Advanced Oxidation Processes used for wastewater treatment. The results obtained by applying a DFT-based model showed good agreement with experimental values available, as well as qualitative insights into the mechanism of the overall reaction chain. Solvation models were also tried, but were found to be limited for this reaction system within the considered theoretical level without further parameterization.

Interpretation of the depths of maximum of extensive air showers measured by the Pierre Auger Observatory

To interpret the mean depth of cosmic ray air shower maximum and its dispersion, we parametrize those two observables as functions of the rst two moments of the lnA distribution. We examine the goodness of this simple method through simulations of test mass distributions. The application of the parameterization to Pierre Auger Observatory data allows one to study the energy dependence of the mean lnA and of its variance under the assumption of selected hadronic interaction models. We discuss possible implications of these dependences in term of interaction models and astrophysical cosmic ray sources.

Theoretical and experimental studies on the electronic, optical, and structural properties of poly-pyrrole-2-carboxylic acid films

A theoretical approach is used here to explain experimental results obtained from the electrosynthesis of polypyrrole-2-carboxylic acid (PPY-2-COOH) films in nonaqueous medium. An analysis of the Fukui function (reactivity index) indicates that the monomer (pyrrole-2-carboxylic acid, PY-2-COOH), and dimers and trimers are oxidized in the C4 or C5 positions of the heterocyclic ring of the PY-2-COOH structure. After calculating the heat of formation using semiempirical Austin Model 1 post-Hartree-Fock parameterization for dimer species, both C4 and C5 positions adjacent to the aromatic rings of PPY-2-COOH were considered the most susceptible ones to oxidative coupling reactions. The ZINDO-S/CI semiempirical method was used to simulate the electronic transitions typically seen in the UV-VIS-NIR range in monomer and oligomers with different conjugation lengths. The use of an electrochemical quartz crystal microbalance provides sufficient information to propose a polymerization mechanism of PY-2-COOH based on molecular modeling and experimental results.