Study on indoor thermal environment and air quality of office rooms controlled by personal displacement ventilation using CFD

Three-dimensional computational simulations are performed to examine indoor environment and micro-environment around human bodies in an office in terms of thermal environment and air quality. In this study, personal displacement ventilation (PDV), including two cases with all seats taken and two middle seats taken, is compared with overall displacement ventilation (ODV) of all seats taken under the condition that supply temperature is 24℃ and air change rate is 60 l/s per workstation. When using PDV, temperature stratification, the characteristic of displacement ventilation, is obviously observed at the position of occupant’s head and clearer in the case with all seats taken. Verticalertical ertical temperature temperature temperature temperature temperature differences below height of the head areare under under under 2℃ in two cases in two cases in two cases in two cases in two cases in two cases in two cases in two cases with all seats taken，and the temperature with PDV is higher than that with ODV. Verticalertical ertical temperature temperature temperature temperature temperature temperature difference is under 3 under 3under 3 under 3℃ in the case in the case in the case in the case in the case in the case in the case with two middle seats taken. CO2 concentration is lower th is lower th is lower this lower this lower than 2 g/man 2 g/m an 2 g/man 2 g/man 2 g/man 2 g/m 3 in the breath zone. in the breath zone. in the breath zone. in the breath zone. in the breath zone. in the breath zone. in the breath zone. in the breath zone. in the breath zone. The results indicate that PDV can be used in the room with big change of occupants’ number to satisfy the need of thermal comfort and air quality. When not all seats are taken, designers should increase supply air requirement or reduce its temperature for thermal comfort. INDEX TERMS

Portmanteau model diagnostics and tests for nonlinearity: a comparative Monte Carlo study of two alternative methods

This paper employs an extensive Monte Carlo study to test the size and power of the BDS and close return methods of testing for departures from independent and identical distribution. It is found that the finite sample properties of the BDS test are far superior and that the close return method cannot be recommended as a model diagnostic. Neither test can be reliably used for very small samples, while the close return test has low power even at large sample sizes

Unsteady flow simulation of a vertical axis augmented wind turbine: a two-dimensional study

As the integration of vertical axis wind turbines in the built environment is a promising alternative to horizontal axis wind turbines, a 2D computational investigation of an augmented wind turbine is proposed and analysed. In the initial CFD analysis, three parameters are carefully investigated: mesh resolution; turbulence model; and time step size. It appears that the mesh resolution and the turbulence model affect result accuracy; while the time step size examined, for the unsteady nature of the flow, has small impact on the numerical results. In the CFD validation of the open rotor with secondary data, the numerical results are in good agreement in terms of shape. It is, however, observed a discrepancy factor of 2 between numerical and experimental data. Successively, the introduction of an omnidirectional stator around the wind turbine increases the power and torque coefficients by around 30–35% when compared to the open case; but attention needs to be given to the orientation of the stator blades for optimum performance. It is found that the power and torque coefficients of the augmented wind turbine are independent of the incident wind speed considered.

Bond-selective energy redistribution in the chemisorption of CH3D and CD3H on Pt{1 1 0}-(1 2): a first-principles molecular dynamics study

We have investigated the chemisorption of CH3D and CD3H on Pt{11 0}-(1 2) by performing first-principles molecular dynamics simulations of the recombinative desorption of CH3D (from adsorbed methyl and deuterium) and of CD3H (from adsorbed trideuteromethyl and hydrogen). Vibrational analysis of the symmetry adapted internal coordinates of the desorbing molecules shows that excitation of the single C– D (C–H) bond in the parent molecule is strongly correlated with energy excess in the reaction coordinate. The results of the molecular dynamics simulations are consistent with observed mode- and bond-specific reactivity measurements for chemisorption of methane and its isotopomers on platinum and nickel surfaces.

Ecological niche modeling and geographical distribution of pollinator and plants: A case study of Peponapis fervens (Smith, 1879) (Eucerini: Apidae) and Cucurbita species (Cucurbitaceae)

The bees of the Peponapes genus (Eucerini, Apidae) have a Neotropical distribution with the center of species diversity located in Mexico and are specialized in Cucurbita plants. which have many species of economic importance. such as squashes and pumpkins Peponapis fervens is the only species of the genus known from southern South America The Cucurbita species occurring in the same area as P fervens Include four domesticated species (C ficifolia, C maxima maxima, C moschata and C pepo) and one non-domesticated species (Cucurbita maxima andreana) It was suggested that C. in andreana was the original pollen source to P fervens, and this bee expanded its geographical range due to the domestication of Cucurbita The potential geographical areas of these species were determined and compared using ecological niche modeling that was performed with the computational system openModeller and GARP with best subsets algorithm The climatic variables obtained through modeling were compared using Cluster Analysis Results show that the potential areas of domesticated species practically spread all over South America The potential area of P fervens Includes the areas of C m andreana but reaches a larger area, where the domesticated species of Cucurbita also Occur The Cluster Analysis shows a high climatic similarity between P fervens and C. m. andreana Nevertheless. P fervens presents the ability to occupy areas with wider ranges of climatic variables and to exploit resources provided by domesticated species (C) 2009 Elsevier B V All rights reserved

Population and Computational Analysis of the MGEA6 P521A Variation as a Risk Factor for Familial Idiopathic Basal Ganglia Calcification (Fahr`s Disease)

Familial idiopathic basal ganglia calcification, also known as ""Fahr`s disease"" (FD), is a neuropsychiatric disorder with autosomal dominant pattern of inheritance and characterized by symmetric basal ganglia calcifications and, occasionally, other brain regions. Currently, there are three loci linked to this devastating disease. The first one (IBGC1) is located in 14q11.2-21.3 and the other two have been identified in 2q37 (IBGC2) and 8p21.1-q11.13 (IBGC3). Further studies identified a heterozygous variation (rs36060072) which consists in the change of the cytosine to guanine located at MGEA6/CTAGE5 gene, present in all of the affected large American family linked to IBGC1. This missense substitution, which induces changes of a proline to alanine at the 521 position (P521A), in a proline-rich and highly conserved protein domain was considered a rare variation, with a minor allele frequency (MAF) of 0.0058 at the US population. Considering that the population frequency of a given variation is an indirect indicative of potential pathogenicity, we screened 200 chromosomes in a random control set of Brazilian samples and in two nuclear families, comparing with our previous analysis in a US population. In addition, we accomplished analyses through bioinformatics programs to predict the pathogenicity of such variation. Our genetic screen found no P521A carriers. Polling these data together with the previous study in the USA, we have now a MAF of 0.0036, showing that this mutation is very rare. On the other hand, the bioinformatics analysis provided conflicting findings. There are currently various candidate genes and loci that could be involved with the underlying molecular basis of FD etiology, and other groups suggested the possible role played by genes in 2q37, related to calcium metabolism, and at chromosome 8 (NRG1 and SNTG1). Additional mutagenesis and in vivo studies are necessary to confirm the pathogenicity for variation in the P521A MGEA6.

Performance of balanced two-stage empirical predictors of realized cluster latent values from finite populations: A simulation study

Predictors of random effects are usually based on the popular mixed effects (ME) model developed under the assumption that the sample is obtained from a conceptual infinite population; such predictors are employed even when the actual population is finite. Two alternatives that incorporate the finite nature of the population are obtained from the superpopulation model proposed by Scott and Smith (1969. Estimation in multi-stage surveys. J. Amer. Statist. Assoc. 64, 830-840) or from the finite population mixed model recently proposed by Stanek and Singer (2004. Predicting random effects from finite population clustered samples with response error. J. Amer. Statist. Assoc. 99, 1119-1130). Predictors derived under the latter model with the additional assumptions that all variance components are known and that within-cluster variances are equal have smaller mean squared error (MSE) than the competitors based on either the ME or Scott and Smith`s models. As population variances are rarely known, we propose method of moment estimators to obtain empirical predictors and conduct a simulation study to evaluate their performance. The results suggest that the finite population mixed model empirical predictor is more stable than its competitors since, in terms of MSE, it is either the best or the second best and when second best, its performance lies within acceptable limits. When both cluster and unit intra-class correlation coefficients are very high (e.g., 0.95 or more), the performance of the empirical predictors derived under the three models is similar. (c) 2007 Elsevier B.V. All rights reserved.

A quantum chemical study on a set of non-imidazole H(3) antihistamine molecules

Molecular orbital calculations were carried out on a set of 28 non-imidazole H(3) antihistamine compounds using the Hartree-Fock method in order to investigate the possible relationships between electronic structural properties and binding affinity for H3 receptors (pK(i)). It was observed that the frontier effective-for-reaction molecular orbital (FERMO) energies were better correlated with pK(i) values than highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy values. Exploratory data analysis through hierarchical cluster (HCA) and principal component analysis (PCA) showed a separation of the compounds in two sets, one grouping the molecules with high pK(i) values, the other gathering low pK(i) value compounds. This separation was obtained with the use of the following descriptors: FERMO energies (epsilon(FERMO)), charges derived from the electrostatic potential on the nitrogen atom (N(1)), electronic density indexes for FERMO on the N(1) atom (Sigma((FERMO))c(i)(2)). and electrophilicity (omega`). These electronic descriptors were used to construct a quantitative structure-activity relationship (QSAR) model through the partial least-squares (PLS) method with three principal components. This model generated Q(2) = 0.88 and R(2) = 0.927 values obtained from a training set and external validation of 23 and 5 molecules, respectively. After the analysis of the PLS regression equation and the values for the selected electronic descriptors, it is suggested that high values of FERMO energies and of Sigma((FERMO))c(i)(2), together with low values of electrophilicity and pronounced negative charges on N(1) appear as desirable properties for the conception of new molecules which might have high binding affinity. 2010 Elsevier Inc. All rights reserved.

Experimental and computational investigation of the roll forming process

One of the first questions to consider when designing a new roll forming line is the number of forming steps required to produce a profile. The number depends on material properties, the cross-section geometry and tolerance requirements, but the tool designer also wants to minimize the number of forming steps in order to reduce the investment costs for the customer. There are several computer aided engineering systems on the market that can assist the tool designing process. These include more or less simple formulas to predict deformation during forming as well as the number of forming steps. In recent years it has also become possible to use finite element analysis for the design of roll forming processes. The objective of the work presented in this thesis was to answer the following question: How should the roll forming process be designed for complex geometries and/or high strength steels? The work approach included both literature studies as well as experimental and modelling work. The experimental part gave direct insight into the process and was also used to develop and validate models of the process. Starting with simple geometries and standard steels the work progressed to more complex profiles of variable depth and width, made of high strength steels. The results obtained are published in seven papers appended to this thesis. In the first study (see paper 1) a finite element model for investigating the roll forming of a U-profile was built. It was used to investigate the effect on longitudinal peak membrane strain and deformation length when yield strength increases, see paper 2 and 3. The simulations showed that the peak strain decreases whereas the deformation length increases when the yield strength increases. The studies described in paper 4 and 5 measured roll load, roll torque, springback and strain history during the U-profile forming process. The measurement results were used to validate the finite element model in paper 1. The results presented in paper 6 shows that the formability of stainless steel (e.g. AISI 301), that in the cold rolled condition has a large martensite fraction, can be substantially increased by heating the bending zone. The heated area will then become austenitic and ductile before the roll forming. Thanks to the phenomenon of strain induced martensite formation, the steel will regain the martensite content and its strength during the subsequent plastic straining. Finally, a new tooling concept for profiles with variable cross-sections is presented in paper 7. The overall conclusions of the present work are that today, it is possible to successfully develop profiles of complex geometries (3D roll forming) in high strength steels and that finite element simulation can be a useful tool in the design of the roll forming process.

Toward the Optimization of an e-Tongue System Using Information Visualization: A Case Study with Perylene Tetracarboxylic Derivative Films in the Sensing Units

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Comparative study between RBF and radial-PPS neural networks

The study of function approximation is motivated by the human limitation and inability to register and manipulate with exact precision the behavior variations of the physical nature of a phenomenon. These variations are referred to as signals or signal functions. Many real world problem can be formulated as function approximation problems and from the viewpoint of artificial neural networks these can be seen as the problem of searching for a mapping that establishes a relationship from an input space to an output space through a process of network learning. Several paradigms of artificial neural networks (ANN) exist. Here we will be investigated a comparative of the ANN study of RBF with radial Polynomial Power of Sigmoids (PPS) in function approximation problems. Radial PPS are functions generated by linear combination of powers of sigmoids functions. The main objective of this paper is to show the advantages of the use of the radial PPS functions in relationship traditional RBF, through adaptive training and ridge regression techniques.

Re-examination of the anion derivatives of isoflavones by radical fragmentation in negative electrospray ionization tandem mass spectrometry: experimental and computational studies

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Antioxidant Properties of Plant Extracts: an EPR and DFT Comparative Study of the Reaction with DPPH, TEMPOL and Spin Trap DMPO

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Optical modeling of aspherical lenses: a human eye study

We have been developing a computational code to project optical lenses, with low aberration effects. Our main interest is model the human eye, particularly, project special corrective lenses. As the lens shape is the focus of the optimization, we have coupled a ray tracing method with Monte Carlo techniques. The initial results indicated that the algorithm must be improved in terms of resolution and reliability.

Investigation of piezoelectricity in perovskite (LaFeO3): A theoretical study

In a previous report we studied theoretically the piezoelectric effect in barium titanate (BaTiO3) [O. Treu Filho, J.C. Pinheiro, R.T. Kondo, J. Mol. Struct. (THEOCHEM), 671 (2004) 71]. In this article we applied the Hartree-Fock (HF) theory in the investigation of piezoelectricity in LaFeO3. Initially, the generator coordinate HF (GCHF) method was used to build 22s14p, 30s19p13d, and 32s24p17d Gaussian basis sets for O(3p), Fe(D-5), and La(D-2) atoms. Then those basis sets were contracted to [7s6p], [13s8p6d], and [18s13p7d], respectively. The quality of the contracted basis sets in polyatomic calculations was evaluated through calculations of total and orbital energies (HOMO and HOMO-1) of (FeO1+)-Fe-2 and (LaO1+)-La-1. Finally, the contracted basis sets were supplemented with polarization and diffuse functions and used to investigate the piezoelectricity in LaFeO3. The calculated properties were dipole moment, total energy, and atomic charges and the analysis of those properties showed that covalent bonds constitute the electronic structure of [LaFCO3](2) fragment. Therefore, it is reasonable to believe that LaFeO3 does not present piezoelectric properties. (C) 2006 Elsevier B.V. All rights reserved.