Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 81

Search results for: Mahmoudi Noureddine

81 Computation of Stress Intensity Factor Using Extended Finite Element Method

Authors: Mahmoudi Noureddine, Bouregba Rachid

Abstract:

In this paper the stress intensity factors of a slant-cracked plate of AISI 304 stainless steel, have been calculated using extended finite element method and finite element method (FEM) in ABAQUS software, the results were compared with theoretical values.

Keywords: stress intensity factors, extended finite element method, stainless steel, abaqus

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80 Behavior of Laminated Plates under Mechanical Loading

Authors: Mahmoudi Noureddine

Abstract:

In this study the use of two variable refined plate theories of laminated composite plates to static response of laminated plates. The plate theory accounts for parabolic distribution of the transverse shear strains, and satisfies the zero traction boundary conditions on the surfaces of the plate without using shear correction factor. The validity of the present theory is demonstrated by comparison with solutions available in the literature and finite element method. The result is presented for the static response of simply supported rectangular plates under uniform sinusoidal mechanical loadings.

Keywords: bending, composite, laminate, plates, fem

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79 Experimental and Numerical Modeling of Dynamic Axial Crushing of a Composite Glass/PEHD

Authors: Mahmoudi Noureddine, Kaou Abdellah

Abstract:

Energy absorption is a major requirement for automotive structures. Although crashworthy structures of composite based glass fiber have exhibited energy absorption greater than similar at other composites structures, the crush process in many cases is accompanied by fracture, rather than by plastic deformation. The crash experiments show that the tubes are crushed in progressive manner start from one end of the tubes and delamination takes place between the layers. To better understand details of the crash process, ABAQUS finite element code is used.

Keywords: Energy absorption, crash, PEHD

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78 Composite Base Natural Fiber

Authors: Noureddine Mahmoudi

Abstract:

The use of natural fibers in the development of composite materials is a sector in full expansion. These fibers were used for their low cost, their availability and their renewable character. The fibers of the palm (palm tree) were used as reinforcement in polypropylene (PP). The date palm fibers have some potential because of their ecological and economic interest. Both unmodified and compatibilized fibers are used. Compatibilization was carried out with the use of maleic anhydride copolymers. The morphology and mechanical properties were characterized by electron microscopy scanning (SEM) and tensile tests. The influence of fiber content on mechanical properties of composite PP / date palm has been evaluated and demonstrated, that the maximum stress and elongation decreases with increasing fiber volume rate. On the other hand, an increase of the tensile modulus has been noticed, but after the fibers improvement, the maximum stress increases significantly up to 25% weight.

Keywords: plant fiber, palm, SEM, compatibilizer

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77 Wear Damage of Glass Fiber Reinforced Polyimide Composites with the Addition of Graphite

Authors: Mahmoudi Noureddine

Abstract:

The glass fiber (GF) reinforced polyimide (PL) composites filled with graphite powders were fabricated by means of hot press molding technique. The friction and wear properties of the resulting composites sliding against GCr15 steel were investigated on a model ring-on-block test rig at dry sliding condition. The wear mechanisms were also discussed, based on scanning electron microscopic examination of the worn surface of the PL composites and the transfer film formed on the counterpart. With the increasing normal loads, the friction coefficient of the composites increased under the dry sliding, owing to inconsistent influences of shear strength and real contact areas. Experimental results revealed that the incorporation of graphite significantly improve the wear resistance of the glass fibers reinforced polyimide composites. For best combination of friction coefficient and wear rate, the optimal volume content of graphite in the composites appears to be 45 %. It was also found that the tribological properties of the glass fiber reinforced PL composites filled with graphite powders were closely related with the sliding condition such as sliding rate and applied load.

Keywords: composites, fiber, friction, wear

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76 Political Corruption in an Authoritarian Regime: a Story from the Kingdom of Morocco

Authors: Noureddine Radouai

Abstract:

Corruption is an endemic phenomenon in many countries around the globe. Morocco, as an authoritarian regime, relies on corruption for monarchy survival. I analyze the Makhzen structure and methods that it follows to exchange corruption for political loyalty. The abuse of power in Morocco is sponsored by the monarch itself as it is its way to remain its importance in the regime.

Keywords: corruption, Clientelism, authoritarian regime, Morocco

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75 Determinants of Financial Structure in the Economic Institution

Authors: Abdous Noureddine

Abstract:

The problem of funding in Algeria emerged as a problem you need to study after many Algerians researchers pointed out that the faltering Algerian public economic institution due to the imbalance in the financial structures and lower steering and marketing efficiency, as well as a result of severe expansion of borrowing because of inadequate own resources, and the consequent inability This institution to repay loans and interest payments, in addition to increasing reliance on overdraft so used to finance fixed assets, no doubt that this deterioration requires research and study of the causes and aspects of treatment, which addresses the current study, aside from it.

Keywords: financial structure, financial capital, equity, debt, firm’s value, return, leverage

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74 New Approach in Sports Management of Great Sports Events

Authors: Taieb Kherafa Noureddine

Abstract:

The paper presents a new approach regarding the management in sports that is based on the principles of reengineering. Applying that modern and pure management system, called reengineering, in sports activity, we hope to get better and better results, in order to increase both the health state and the performances of trained athletes. The paper also presents the similarities between BPR (Business Process Reengineering) and sports managements, as well as the proposed solution for a proper implementation of such model of management. The five components of the basic BPR model are presented, together with their features for sports management.

Keywords: business process reengineering, great sports events, sports management, training activities

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73 Effect of Solution Heat Treatment on Intergranular Corrosion Resistance of Welded Stainless Steel AISI 321

Authors: Amir Mahmoudi

Abstract:

In this investigation, AISI321 steel after welding by Shilded Metal Arc Welding (SMAW) was solution heat treated in various temperatures and times, and then was sensitizied. Results indicated, increasing of temperature in solution heat treatment raises the sensitization and creates the cavity structure in grain boundaries. Besides, in order to examine the effect of time on solution heat treatment, all samples were solution heat treated at different times and fixed temperature (1050°C). By increasing the time, more chrome carbides were created due to dissolution of delta ferrite phase and reproduce titanium carbides. Additionally, the best process for solution heat treatment for this steel was suggested.

Keywords: stainless steel, solution heat treatment, intergranular corrosion, DLEPR

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72 Investigation on the Thermal Properties of Magnesium Oxychloride Cement Prepared with Glass Powder

Authors: Rim Zgueb, Noureddine Yacoubi

Abstract:

The objective of this study was to investigate the thermal property of magnesium oxychloride cement (MOC) using glass powder as a substitute. Glass powder by proportion 0%, 5%, 10%, 15% and 20% of cement’s weight was added to specimens. At the end of a drying time of 28 days, thermal properties, compressive strength and bulk density of samples were determined. Thermal property is measured by Photothermal Deflection Technique by comparing the experimental of normalized amplitude and the phase curves of the photothermal signal to the corresponding theoretical ones. The findings indicate that incorporation of glass powder decreases the thermal properties of MOC.

Keywords: magnesium oxychloride cement (MOC), phototharmal deflection technique, thermal properties, Ddensity

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71 A Novel Fuzzy Second-Order Sliding Mode Control of a Doubly Fed Induction Generator for Wind Energy Conversion

Authors: Elhadj Bounadja, Mohand Oulhadj Mahmoudi, Abdelkader Djahbar, Zinelaabidine Boudjema

Abstract:

In this paper we present a novel fuzzy second-order sliding mode control (FSOSMC) for wind energy conversion system based on a doubly-fed induction generator (DFIG). The proposed control strategy combines a fuzzy logic and a second-order sliding mode for the DFIG control. This strategy presents attractive features such as chattering-free, compared to the conventional first and second order sliding mode techniques. The use of this method provides very satisfactory performance for the DFIG control. The overall strategy has been validated on a 1.5-MW wind turbine driven a DFIG using the Matlab/Simulink.

Keywords: doubly fed induction generator, fuzzy second-order sliding mode controller, wind energy

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70 An Improved Model of Estimation Global Solar Irradiation from in situ Data: Case of Oran Algeria Region

Authors: Houcine Naim, Abdelatif Hassini, Noureddine Benabadji, Alex Van Den Bossche

Abstract:

In this paper, two models to estimate the overall monthly average daily radiation on a horizontal surface were applied to the site of Oran (35.38 ° N, 0.37 °W). We present a comparison between the first one is a regression equation of the Angstrom type and the second model is developed by the present authors some modifications were suggested using as input parameters: the astronomical parameters as (latitude, longitude, and altitude) and meteorological parameters as (relative humidity). The comparisons are made using the mean bias error (MBE), root mean square error (RMSE), mean percentage error (MPE), and mean absolute bias error (MABE). This comparison shows that the second model is closer to the experimental values that the model of Angstrom.

Keywords: meteorology, global radiation, Angstrom model, Oran

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69 Application of Matrix Converter for the Power Control of a DFIG-Based Wind Turbine

Authors: E. Bounadja, M. O. Mahmoudi, A. Djahbar, Z. Boudjema

Abstract:

This paper presents a control approach of the doubly fed induction generator (DFIG) in conjunction with a direct AC-AC matrix converter used in generating mode. This device is intended to be implemented in a variable speed wind energy conversion system connected to the grid. Firstly, we developed a model of matrix converter, controlled by the Venturini modulation technique. In order to control the power exchanged between the stator of the DFIG and the grid, a control law is synthesized using a high order sliding mode controller. The use of this method provides very satisfactory performance for the DFIG control. The overall strategy has been validated on a 2-MW wind turbine driven a DFIG using the Matlab/Simulink.

Keywords: doubly fed induction generator (DFIG), matrix converter, high-order sliding mode controller, wind energy

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68 Endocardial Ultrasound Segmentation using Level Set method

Authors: Daoudi Abdelaziz, Mahmoudi Saïd, Chikh Mohamed Amine

Abstract:

This paper presents a fully automatic segmentation method of the left ventricle at End Systolic (ES) and End Diastolic (ED) in the ultrasound images by means of an implicit deformable model (level set) based on Geodesic Active Contour model. A pre-processing Gaussian smoothing stage is applied to the image, which is essential for a good segmentation. Before the segmentation phase, we locate automatically the area of the left ventricle by using a detection approach based on the Hough Transform method. Consequently, the result obtained is used to automate the initialization of the level set model. This initial curve (zero level set) deforms to search the Endocardial border in the image. On the other hand, quantitative evaluation was performed on a data set composed of 15 subjects with a comparison to ground truth (manual segmentation).

Keywords: level set method, transform Hough, Gaussian smoothing, left ventricle, ultrasound images.

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67 Numerical Studying the Real Analysis of the Seismic Response of the Soil

Authors: Noureddine Litim

Abstract:

This work is to theoretical and numerical studying the real analysis of the seismic response of the soil with an Elasto-plastic behavior. To perform this analysis, we used different core drilling performed at the tunnel T4 in El Horace section of the highway east-west. The two-dimensional model (2d) was established by the code of finite element plaxis to estimate the displacement amplification and accelerations caused by the seismic wave in the different core drilling and compared with the factor of acceleration given by the RPA (2003) in the area studying. Estimate the displacement amplification and accelerations caused by the seismic wave.

Keywords: seismic response, deposition of soil, plaxis, elasto-plastic

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66 The Effect of the Incorporation of Glass Powder into Cement Sorel

Authors: Rim Zgueb, Noureddine Yacoubi

Abstract:

The work concerns thermo-mechanical properties of cement Sorel mixed with different proportions of glass powder. Five specimens were developed. Four different glass powder mixtures were developed 5%, 10%, 15% and 20% with one control sample without glass powder. The research presented in this study focused on evaluating the effects of replacing portion of glass powder with various percentages of cement Sorel. The influence of the glass powder on the thermal conductivity, thermal diffusivity, bulk density and compressive strength of the cement Sorel at 28 days of curing were determined. The thermal property of cement was measured by using Photothermal deflection technique PTD. The results revealed that the glass powder additive affected greatly on the thermal properties of the cement.

Keywords: cement sorel, photothermal deflection technique, thermal conductivity, thermal diffusivity

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65 Application of the Experimental Planning Design to the Notched Precracked Tensile Fracture of Composite

Authors: N. Mahmoudi, B. Guedim

Abstract:

Composite materials have important assets compared to traditional materials. They bring many functional advantages: lightness, mechanical resistance and chemical, etc. In the present study we examine the effect of a circular central notch and a precrack on the tensile fracture of two woven composite materials. The tensile tests were applied to a standardized specimen, notched and a precracked (orientation of the crack 0°, 45°, and 90°). These tensile tests were elaborated according to an experimental planning design of the type 23.31 requiring 24 experiments with three repetitions. By the analysis of regression, we obtained a mathematical model describing the maximum load according to the influential parameters (hole diameter, precrack length, angle of a precrack orientation). The specimens precracked at 90° have a better behavior than those having a precrack at 45° and still better than those having of the precracks oriented at 0°. In addition the maximum load is inversely proportional to the notch size.

Keywords: polymer matrix, glasses, fracture, precracks

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64 Preparation and Physical Assessment of Portland Cement Base Composites Containing Nano Particles

Authors: Amir Mahmoudi

Abstract:

In this research the effects of adding silica and alumina nanoparticles on flow ability and compressive strength of cementitious composites based on Portland cement were investigated. In the first stage, the rheological behavior of different samples containing nanosilica, nanoalumina and polypropylene, polyvinyl alcohol and polyethylene fibers were evaluated. With increasing of nanoparticles in fresh samples, the slump flow diameter reduced. Fibers reduced the flow ability of the samples and viscosity increased. With increasing of the micro silica particles to cement ratio from 2/1 to 2/2, the slump flow diameter increased. By adding silica and alumina nanoparticles up to 3% and 2% respectively, the compressive strength increased and after decreased. Samples containing silica nanoparticles and fibers had the highest compressive strength.

Keywords: Portland cement, composite, nanoparticles, compressive strength

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63 The Selection of the Nearest Anchor Using Received Signal Strength Indication (RSSI)

Authors: Hichem Sassi, Tawfik Najeh, Noureddine Liouane

Abstract:

The localization information is crucial for the operation of WSN. There are principally two types of localization algorithms. The Range-based localization algorithm has strict requirements on hardware; thus, it is expensive to be implemented in practice. The Range-free localization algorithm reduces the hardware cost. However, it can only achieve high accuracy in ideal scenarios. In this paper, we locate unknown nodes by incorporating the advantages of these two types of methods. The proposed algorithm makes the unknown nodes select the nearest anchor using the Received Signal Strength Indicator (RSSI) and choose two other anchors which are the most accurate to achieve the estimated location. Our algorithm improves the localization accuracy compared with previous algorithms, which has been demonstrated by the simulating results.

Keywords: WSN, localization, DV-Hop, RSSI

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62 Chronic Toxicity of Halofenozide on a Larvivorous Fish, Gambusia affinis: Acetylcholinesterase, Glutathione S-transferase Activities and Glutathione

Authors: Chouahda Salima, Soltani Noureddine

Abstract:

The present study is a part of biological control against mosquitoes. It aims to assess the impact of a selective insect growth regulator: halofenozide in mosquitofish: Gambusia affinis. Acetylcholinesterase (AChE), glutathione S-transferase (GST) and glutathione (GSH) used in assessing of environmental stress were measured in juveniles and adults males and females. The response of these biomarkers reveals an inhibition of AChE specific activity, an induction of GST activity, and decrease of GSH rates in juveniles in the end of experiment and during chronic treatment adult males and females. The effect of these biomarkers is more pronounced in females compared to males and juveniles. These different biomarkers have a similar profile for the duration of exposure.

Keywords: biomarkers, chronic toxicity, insecticide, halofenozide, Gambusia affinis, pollution

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61 Deformed Wing Virus and Varroa Destructor in the Local Honey Bee Colonies Apis mellifera intermissa in Algeria

Authors: Noureddine Adjlane, Nizar Haddad

Abstract:

Deformed Wing Virus (DWV) is considered as the most prevalent virus that dangerous the honeybee health worldwide today. In this study we aimed to evaluate the impact of the virus on honeybees (Apis mellifera intermissa) mortality in Algeria and we conducted the study on samples collected from the central area in the country. We used PCR for the diagnoses of the (DWV) in the diagnosis. The results had shown a high infestation in the sampled colonies and it represented 42% of the total sample. In this study, we found a clear role of both Varroa destructor mite and DWV on hive mortality in the experimented apiary. Further studies need to be conducted in order to give soled recommendations to the beekeepers, decision makers and stockholders of the Algerian beekeeping sector.

Keywords: honey bee, DWV, Varroa destructor, mortality, prevalence, infestation

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60 Hydrological Modeling of Watersheds Using the Only Corresponding Competitor Method: The Case of M’Zab Basin, South East Algeria

Authors: Oulad Naoui Noureddine, Cherif ELAmine, Djehiche Abdelkader

Abstract:

Water resources management includes several disciplines; the modeling of rainfall-runoff relationship is the most important discipline to prevent natural risks. There are several models to study rainfall-runoff relationship in watersheds. However, the majority of these models are not applicable in all basins of the world.  In this study, a new stochastic method called The Only Corresponding Competitor method (OCC) was used for the hydrological modeling of M’ZAB   Watershed (South East of Algeria) to adapt a few empirical models for any hydrological regime.  The results obtained allow to authorize a certain number of visions, in which it would be interesting to experiment with hydrological models that improve collectively or separately the data of a catchment by the OCC method.

Keywords: modelling, optimization, rainfall-runoff relationship, empirical model, OCC

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59 Study of Pathogenicity and Characterization of Fusarium oxysporum f.sp. albedinis by Isozymes Systemes

Authors: Abouamama Sidaoui, Noureddine Karkachi, Mebrouk Kihal

Abstract:

The characteristics of Fusarium oxysporium f.sp. albedinis (Foa) isolates were investigated using electrophoretic studies of isozymes systems (esterase and phosphatase). All the (F.o.a) isolates were pathogenic to the date palm seedlings cultivar Deglet Nour, but they did not induce any disease symptoms on control plants. Fusarium sp. isolated from soil did not show aggression against these seedlings. The isoenzymes profiles revealed polymorphic bands. The data were subjected to analysis with the JMP method. The isolates were delineated into two main groups A and B which were divided into sub-groups. 19 isolates create the group A, and four isolates (E1, E2, E3 and M15A) formed the group B. Analysis of isozyme banding patterns was found to be a reliable marker technology, efficient, and effective tools to find the genetic variability among isolates isolated in different geographical areas.

Keywords: genetic diversity, Fusarium oxysporium f. sp. albedinis, isozyme analysis, pathogenicity

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58 Robust Features for Impulsive Noisy Speech Recognition Using Relative Spectral Analysis

Authors: Hajer Rahali, Zied Hajaiej, Noureddine Ellouze

Abstract:

The goal of speech parameterization is to extract the relevant information about what is being spoken from the audio signal. In speech recognition systems Mel-Frequency Cepstral Coefficients (MFCC) and Relative Spectral Mel-Frequency Cepstral Coefficients (RASTA-MFCC) are the two main techniques used. It will be shown in this paper that it presents some modifications to the original MFCC method. In our work the effectiveness of proposed changes to MFCC called Modified Function Cepstral Coefficients (MODFCC) were tested and compared against the original MFCC and RASTA-MFCC features. The prosodic features such as jitter and shimmer are added to baseline spectral features. The above-mentioned techniques were tested with impulsive signals under various noisy conditions within AURORA databases.

Keywords: auditory filter, impulsive noise, MFCC, prosodic features, RASTA filter

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57 Pantograph-Catenary Contact Force: Features Evaluation for Catenary Diagnostics

Authors: Mehdi Brahimi, Kamal Medjaher, Noureddine Zerhouni, Mohammed Leouatni

Abstract:

The Prognostics and Health Management is a system engineering discipline which provides solutions and models to the implantation of a predictive maintenance. The approach is based on extracting useful information from monitoring data to assess the “health” state of an industrial equipment or an asset. In this paper, we examine multiple extracted features from Pantograph-Catenary contact force in order to select the most relevant ones to achieve a diagnostics function. The feature extraction methodology is based on simulation data generated thanks to a Pantograph-Catenary simulation software called INPAC and measurement data. The feature extraction method is based on both statistical and signal processing analyses. The feature selection method is based on statistical criteria.

Keywords: catenary/pantograph interaction, diagnostics, Prognostics and Health Management (PHM), quality of current collection

Procedia PDF Downloads 217
56 End-to-End Performance of MPPM in Multihop MIMO-FSO System Over Dependent GG Atmospheric Turbulence Channels

Authors: Hechmi Saidi, Noureddine Hamdi

Abstract:

The performance of decode and forward (DF) multihop free space optical (FSO) scheme deploying multiple input multiple output (MIMO) configuration under gamma-gamma (GG) statistical distribution, that adopts M-ary pulse position modulation (MPPM) coding, is investigated. We have extracted exact and estimated values of symbol-error rates (SERs) respectively. The probability density function (PDF)’s closed-form formula is expressed for our designed system. Thanks to the use of DF multihop MIMO FSO configuration and MPPM signaling, atmospheric turbulence is combatted; hence the transmitted signal quality is improved.

Keywords: free space optical, gamma gamma channel, radio frequency, decode and forward, multiple-input multiple-output, M-ary pulse position modulation, symbol error rate

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55 Optical Multicast over OBS Networks: An Approach Based on Code-Words and Tunable Decoders

Authors: Maha Sliti, Walid Abdallah, Noureddine Boudriga

Abstract:

In the frame of this work, we present an optical multicasting approach based on optical code-words. Our approach associates, in the edge node, an optical code-word to a group multicast address. In the core node, a set of tunable decoders are used to send a traffic data to multiple destinations based on the received code-word. The use of code-words, which correspond to the combination of an input port and a set of output ports, allows the implementation of an optical switching matrix. At the reception of a burst, it will be delayed in an optical memory. And, the received optical code-word is split to a set of tunable optical decoders. When it matches a configured code-word, the delayed burst is switched to a set of output ports.

Keywords: optical multicast, optical burst switching networks, optical code-words, tunable decoder, virtual optical memory

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54 Evaluation of the Diagnostic Potential of IL-2 as Biomarker for the Discrimination of Active and Latent Tuberculosis

Authors: Shima Mahmoudi, Setareh Mamishi, Babak Pourakbari, Majid Marjani

Abstract:

In the last years, the potential role of distinct T-cell subsets as biomarkers of active tuberculosis TB and/or latent tuberculosis infection (LTBI) has been studied. The aim of this study was to investigate the potential role of interleukin-2 (IL-2) in whole blood stimulated with M. tuberculosis-specific antigens in the QuantiFERON-TB Gold In Tube (QFT-G-IT) for the discrimination of active and latent tuberculosis. After 72-h of stimulation by antigens from the QFT-G-IT assay, IL-2 secretion was quantitated in supernatants by using ELISA (Mabtech AB, Sweden). Observing the level of IL-2 released after 72-h of incubation, we found that the level of IL-2 were significantly higher in LTBI group than in patients with active TB infection or control group (P value=0.019, Kruskal–Wallis test). The discrimination performance (assessed by the area under ROC curve) between LTBI and patients with active TB was 0.816 (95%CI: 0.72-0.97). Maximum discrimination was reached at a cut-off of 13.9 pg/mL for IL-2 following stimulation with 82% sensitivity and 86% specificity. In conclusion, although cytokine analysis has greatly contributed to the understanding of TB pathogenesis, data on cytokine profiles that might distinguish progression from latency of TB infection are scarce and even controversial. Our data indicate that the concomitant evaluation of IFN- γ and IL-2 could be instrumental in discriminating of active and latent TB infection.

Keywords: interleukin-2, discrimination, active TB, latent TB

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53 Cellular Automata Model for Car Accidents at a Signalized Intersection

Authors: Rachid Marzoug, Noureddine Lakouari, Beatriz Castillo Téllez, Margarita Castillo Téllez, Gerardo Alberto Mejía Pérez

Abstract:

This paper developed a two-lane cellular automata model to explain the relationship between car accidents at a signalized intersection and traffic-related parameters. It is found that the increase of the lane-changing probability P?ₕ? increases the risk of accidents, besides, the inflow α and the probability of accidents Pₐ? exhibit a nonlinear relationship. Furthermore, depending on the inflow, Pₐ? exhibits three different phases. The transition from phase I to phase II is of first (second) order when P?ₕ?=0 (P?ₕ?>0). However, the system exhibits a second (first) order transition from phase II to phase III when P?ₕ?=0 (P?ₕ?>0). In addition, when the inflow is not very high, the green light length of one road should be increased to improve road safety. Finally, simulation results show that the traffic at the intersection is safer adopting symmetric lane-changing rules than asymmetric ones.

Keywords: two-lane intersection, accidents, fatality risk, lane-changing, phase transition

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52 Investigation of the Mechanism, Régio and Sterioselectivity Using the 1,3-Dipolar Cycloaddition Reaction of Fused 1h-Pyrrole-2,3-Diones with Nitrones: Molecular Electron Density Theory Study

Authors: Ameur Soukaina, Zeroual Abdellah, Mazoir Noureddine

Abstract:

Molecular Electron Density Theory (MEDT) elucidates the regioselectivity of the [4+2] cycloaddition reaction between 3-aroylpyrrolo[1,2-α]quinoxaline-1,2,4(5H)-trione and butyl vinyl ether Regioselectivity and stereoselectivity. The regioselectivity mechanisms of these reactions were investigated by evaluating potential energy surfaces calculated for cycloaddition processes and DFT density-based reactivity indices. These methods have been successfully applied to predict preferred regioisomers for different method alternatives. Reactions were monitored by performing transition state optimizations, calculations of intrinsic reaction coordinates, and activation energies. The observed regioselectivity was rationalized using DFT-based reactivity descriptors such as the Parr function. Solvent effects were also investigated in 1,4-dioxane solvent using a field model for self-consistent reactions. The results were compared with experimental data to find good agreement.

Keywords: cycloaddition, DFT, ELF, MEDT, parr, stereoselectivité

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