Adsorption of the diazo dye Direct Red 23 onto a zinc oxide surface: A spectroscopic study

The adsorption of the diazo dye Direct Red 23 onto a zinc oxide surface at 30 degrees C in the dark was investigated. The color reduction was monitored by spectrophotometry at 503 run. The FTIR and Raman spectra of the Direct Red 23 adsorption as a function of ZnO concentration were registered. From the PM3 semi-empirical calculations of the atomic charge density and dipole moment of the Direct Red 23 molecule, it was demonstrated that the azo, dye molecule may be adsorbed onto the ZnO Surface through molecule geometry modifications, enhancing the interfacial area causing a variation in the bonding frequencies. (C) 2009 Elsevier B.V. All rights reserved.

Molecular Modeling Suggests Cruzain Specificity for Peptide Primaquine Prodrugs

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

An investigation of pile diameter influence in the bearing capacity on Dynamic Load Test (DLT)

During the construction of five residential buildings in the city of Taubate, State of São Paulo, it was possible to carry out one comprehensive investigation of the behavior of precast concrete piles in clay shales. This paper describes the results of Dynamic Load Tests (DLT's) executed in three piles with different diameters and with the same embedded length. The tests were monitored using the PDA(R) (Pile Driving Analyzer) and the pile top displacement was measured by pencil and paper procedure. From the curves of RMX versus DMX resulted from CASE(R) method, CAPWAPC(R) analyses were made for signals where the maximum mobilized soil resistance was verified. The results were compared with the predicted bearing capacity using the semi-empirical method of Decourt & Quaresma (1978) and Decourt (1982) based on SPT values and the description of the soil profile. Some comments related to the values of quake and damping used for clay shales in the analyses are also presented.

Análise teórica da interação de CO, CO2 e NH3 com ZnO

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

Shape-invariant multibeam backscatter data of the eastern slope of the Porcupine Seabight (50 m grid size)

In this study multibeam angular backscatter data acquired in the eastern slope of the Porcupine Seabight are analysed. Processing of the angular backscatter data using the 'NRGCOR' software was made for 29 locations comprising different geological provinces like: carbonate mounds, buried mounds, seafloor channels, and inter-channel areas. A detailed methodology is developed to produce a map of angle-invariant (normalized) backscatter data by correcting the local angular backscatter values. The present paper involves detailed processing steps and related technical aspects of the normalization approach. The presented angle-invariant backscatter map possesses 12 dB dynamic range in terms of grey scale. A clear distinction is seen between the mound dominated northern area (Belgica province) and the Gollum channel seafloor at the southern end of the site. Qualitative analyses of the calculated mean backscatter values i.e., grey scale levels, utilizing angle-invariant backscatter data generally indicate backscatter values are highest (lighter grey scale) in the mound areas followed by buried mounds. The backscatter values are lowest in the inter-channel areas (lowest grey scale level). Moderate backscatter values (medium grey level) are observed from the Gollum and Kings channel data, and significant variability within the channel seafloor provinces. The segmentation of the channel seafloor provinces are made based on the computed grey scale levels for further analyses based on the angular backscatter strength. Three major parameters are utilized to classify four different seafloor provinces of the Porcupine Seabight by employing a semi-empirical method to analyse multibeam angular backscatter data. The predicted backscatter response which has been computed at 20° is the highest for the mound areas. The coefficient of variation (CV) of the mean backscatter response is also the highest for the mound areas. Interestingly, the slope value of the buried mound areas are found to be the highest. However, the channel seafloor of moderate backscatter response presents the lowest slope and CV values. A critical examination of the inter-channel areas indicates less variability within the estimated three parameters.

Estudo teórico da interação existente entre a artemisinina e o heme

The purpose of this work is to study theoretically stereoelectronic aspects of the interaction between heme and artemisinin in the transitional heme-artemisinin complex. Through semi-empirical calculations using the PM3 method, the potential energy barrier of artemisinin rotation relative to heme in the heme-artemisinin complex was studied in vacuum and in the partially solvated state. The minimum heat of formation obtained for the complex with and without water molecules is -702.39 and -100.86 kcal mol-1, respectively, which corresponds to the dihedral angle C-Fe-O1-O2 of 43.93º and 51.90º around the iron-oxygen O1 bond, respectively. The water molecules bind to heme via 13 hydrogen bonds and O-H O and 6 C-H O interactions, which accounts for -67.23 kcal mol-1. It is observed that the inclusion of water molecules does not affect significantly the stability of the heme-artemisinin complex.

Investigation of a method for predicting AUV derivatives

The paper addresses the problem of autonomous underwater vehicle (AUV) modelling and parameter estimation as a means to predict the dynamic performance of underwater vehicles and thus provide solid guidelines during their design phase. The use of analytical and semi-empirical (ASE) methods to estimate the hydrodynamic derivatives of a popular class of AUVs is discussed. A comparison is done with the results obtained by using computational fluid dynamics to evaluate the bare hull lift force distribution around a fully submerged body. An application is made to the estimation of the hydrodynamic derivatives of the MAYA AUV, an autonomous underwater vehicle developed under a joint Indian-Portuguese project. The estimates obtained were used to predict the turning diameter of the vehicle during sea trials. (C) 2008 Elsevier Ltd. All rights reserved.

Characterization Method for Comminution Behavior of Limestone and Fuel Ash in a Circulating Fluidized Bed Boiler

Työn tavoite oli kehittää karakterisointimenetelmät kalkkikiven ja polttoaineen tuhkan jauhautumisen ennustamiselle kiertoleijukattilan tulipesässä. Kiintoainekäyttäytymisen karakterisoinnilla ja mallintamisella voidaan tarkentaa tulipesän lämmönsiirron ja tuhkajaon ennustamista. Osittain kokeelliset karakterisointimenetelmät perustuvat kalkkikiven jauhautumiseen laboratoriokokoluokan leijutetussa kvartsiputkireaktorissa ja tuhkan jauhatumiseen rotaatiomyllyssä. Karakterisointimenetelmät ottavat huomioon eri-laiset toimintaolosuhteet kaupallisen kokoluokan kiertoleijukattiloissa. Menetelmät kelpoistettiin kaupallisen kokoluokan kiertoleijukattiloista mitattujen ja fraktioittaisella kiintoainemallilla mallinnettujen taseiden avulla. Kelpoistamistaseiden vähäisyydestä huolimatta karakterisointimenetelmät arvioitiin virhetarkastelujen perusteella järkeviksi. Karakterisointimenetelmien kehittämistä ja tarkentamista tullaan jatkamaan.

Estudo teórico da interação existente entre a artemisinina e o heme

The purpose of this work is to study theoretically stereoelectronic aspects of the interaction between heme and artemisinin in the transitional heme-artemisinin complex. Through semi-empirical calculations using the PM3 method, the potential energy barrier of artemisinin rotation relative to heme in the heme-artemisinin complex was studied in vacuum and in the partially solvated state. The minimum heat of formation obtained for the complex with and without water molecules is -702.39 and -100.86 kcal mol-1, respectively, which corresponds to the dihedral angle C-Fe-O1-O2 of 43.93º and 51.90º around the iron-oxygen O1 bond, respectively. The water molecules bind to heme via 13 hydrogen bonds and O-H•••O and 6 C-H•••O interactions, which accounts for -67.23 kcal mol-1. It is observed that the inclusion of water molecules does not affect significantly the stability of the heme-artemisinin complex.

A semi-automatic computerized method to measure baroreflex-mediated heart rate responses that reduces interobserver variability

Arterial baroreflex sensitivity estimated by pharmacological impulse stimuli depends on intrinsic signal variability and usually a subjective choice of blood pressure (BP) and heart rate (HR) values. We propose a semi-automatic method to estimate cardiovascular reflex sensitivity to bolus infusions of phenylephrine and nitroprusside. Beat-to-beat BP and HR time series for male Wistar rats (N = 13) were obtained from the digitized signal (sample frequency = 2 kHz) and analyzed by the proposed method (PRM) developed in Matlab language. In the PRM, time series were low-pass filtered with zero-phase distortion (3rd order Butterworth used in the forward and reverse direction) and presented graphically, and parameters were selected interactively. Differences between basal mean values and peak BP (deltaBP) and HR (deltaHR) values after drug infusions were used to calculate baroreflex sensitivity indexes, defined as the deltaHR/deltaBP ratio. The PRM was compared to the method traditionally (TDM) employed by seven independent observers using files for reflex bradycardia (N = 43) and tachycardia (N = 61). Agreement was assessed by Bland and Altman plots. Dispersion among users, measured as the standard deviation, was higher for TDM for reflex bradycardia (0.60 ± 0.46 vs 0.21 ± 0.26 bpm/mmHg for PRM, P < 0.001) and tachycardia (0.83 ± 0.62 vs 0.28 ± 0.28 bpm/mmHg for PRM, P < 0.001). The advantage of the present method is related to its objectivity, since the routine automatically calculates the desired parameters according to previous software instructions. This is an objective, robust and easy-to-use tool for cardiovascular reflex studies.

Etudes ab initio des effets de la température sur le spectre optique des semi-conducteurs

Thèse réalisée en cotutelle avec l'Université Catholique de Louvain (Belgique)

Efficient solutions to robust, semi-implicit discretizations of the immersed boundary method

The immersed boundary method is a versatile tool for the investigation of flow-structure interaction. In a large number of applications, the immersed boundaries or structures are very stiff and strong tangential forces on these interfaces induce a well-known, severe time-step restriction for explicit discretizations. This excessive stability constraint can be removed with fully implicit or suitable semi-implicit schemes but at a seemingly prohibitive computational cost. While economical alternatives have been proposed recently for some special cases, there is a practical need for a computationally efficient approach that can be applied more broadly. In this context, we revisit a robust semi-implicit discretization introduced by Peskin in the late 1970s which has received renewed attention recently. This discretization, in which the spreading and interpolation operators are lagged. leads to a linear system of equations for the inter-face configuration at the future time, when the interfacial force is linear. However, this linear system is large and dense and thus it is challenging to streamline its solution. Moreover, while the same linear system or one of similar structure could potentially be used in Newton-type iterations, nonlinear and highly stiff immersed structures pose additional challenges to iterative methods. In this work, we address these problems and propose cost-effective computational strategies for solving Peskin`s lagged-operators type of discretization. We do this by first constructing a sufficiently accurate approximation to the system`s matrix and we obtain a rigorous estimate for this approximation. This matrix is expeditiously computed by using a combination of pre-calculated values and interpolation. The availability of a matrix allows for more efficient matrix-vector products and facilitates the design of effective iterative schemes. We propose efficient iterative approaches to deal with both linear and nonlinear interfacial forces and simple or complex immersed structures with tethered or untethered points. One of these iterative approaches employs a splitting in which we first solve a linear problem for the interfacial force and then we use a nonlinear iteration to find the interface configuration corresponding to this force. We demonstrate that the proposed approach is several orders of magnitude more efficient than the standard explicit method. In addition to considering the standard elliptical drop test case, we show both the robustness and efficacy of the proposed methodology with a 2D model of a heart valve. (C) 2009 Elsevier Inc. All rights reserved.

Métodos Semi-Empíricos: princípios básicos e aplicações

Pós-graduação em Física - IGCE

An Overview of Modelling Bulgarian Wildland Fire Behaviour by Application of a Mathematical Game Method and WRF-Fire Models

This paper presents the main achievements of the author’s PhD dissertation. The work is dedicated to mathematical and semi-empirical approaches applied to the case of Bulgarian wildland fires. After the introductory explanations, short information from every chapter is extracted to cover the main parts of the obtained results. The methods used are described in brief and main outcomes are listed. ACM Computing Classification System (1998): D.1.3, D.2.0, K.5.1.

Approximate ab initio calculations and the method of molecular fragments

A two stage approach to performing ab initio calculations on medium and large sized molecules is described. The first step is to perform SCF calculations on small molecules or molecular fragments using the OPIT Program. This employs a small basis set of spherical and p-type Gaussian functions. The Gaussian functions can be identified very closely with atomic cores, bond pairs, lone pairs, etc. The position and exponent of any of the Gaussian functions can be varied by OPIT to produce a small but fully optimised basis set. The second stage is the molecular fragments method. As an example of this, Gaussian exponents and distances are taken from an OPIT calculation on ethylene and used unchanged in a single SCF calculation on benzene. Approximate ab initio calculations of this type give much useful information and are often preferable to semi-empirical approaches, since the nature of the approximations involved is much better defined.