Search results for: sorption modeling

Authors: Harish Rajak, Preeti Patel

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The application of histone deacetylase inhibitors is a well-known strategy in prevention of cancer which shows acceptable preclinical antitumor activity due to its ability of growth inhibition and apoptosis induction of cancer cell. Molecular docking were performed using Histone Deacetylase protein (PDB ID:1t69) and prepared series of hydroxamic acid based HDACIs. On the basis of docking study, it was predicted that compound 1 has significant binding interaction with HDAC protein and three hydrogen bond interactions takes place, which are essential for antitumor activity. On docking, most of the compounds exhibited better glide score values between -8 to -10 which is close to the glide score value of suberoylanilide hydroxamic acid. The pharmacophore hypotheses were developed using e-pharmacophore script and phase module. The 3D-QSAR models provided a good correlation between predicted and actual anticancer activity. Best QSAR model showed Q2 (0.7974), R2 (0.9200) and standard deviation (0.2308). QSAR visualization maps suggest that hydrogen bond acceptor groups at carbonyl group of cap region and hydrophobic groups at ortho, meta, para position of R9 were favorable for HDAC inhibitory activity. We established structure activity correlation using docking, pharmacophore modeling and atom based 3D QSAR model for hydroxamic acid based HDACIs.

Keywords: HDACIs, QSAR, e-pharmacophore, docking, suberoylanilide hydroxamic acid

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Authors: Francesca Marsili

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The reliability assessment of existing structures with probabilistic methods is becoming an increasingly important and frequent engineering task. However probabilistic reliability methods are based on an exhaustive knowledge of the stochastic modeling of the variables involved in the assessment; at the moment standards for the modeling of variables are absent, representing an obstacle to the dissemination of probabilistic methods. The framework according to probability distribution functions (PDFs) are established is represented by the Bayesian statistics, which uses Bayes Theorem: a prior PDF for the considered parameter is established based on information derived from the design stage and qualitative judgments based on the engineer past experience; then, the prior model is updated with the results of investigation carried out on the considered structure, such as material testing, determination of action and structural properties. The application of Bayesian statistics arises two different kind of problems: 1. The results of the updating depend on the engineer previous experience; 2. The updating of the prior PDF can be performed only if the structure has been tested, and quantitative data that can be statistically manipulated have been collected; performing tests is always an expensive and time consuming operation; furthermore, if the considered structure is an ancient building, destructive tests could compromise its cultural value and therefore should be avoided. In order to solve those problems, an interesting research path is represented by investigating Artificial Intelligence (AI) techniques that can be useful for the automation of the modeling of variables and for the updating of material parameters without performing destructive tests. Among the others, one that raises particular attention in relation to the object of this study is constituted by Case-Based Reasoning (CBR). In this application, cases will be represented by existing buildings where material tests have already been carried out and an updated PDFs for the material mechanical parameters has been computed through a Bayesian analysis. Then each case will be composed by a qualitative description of the material under assessment and the posterior PDFs that describe its material properties. The problem that will be solved is the definition of PDFs for material parameters involved in the reliability assessment of the considered structure. A CBR system represent a good candi¬date in automating the modelling of variables because: 1. Engineers already draw an estimation of the material properties based on the experience collected during the assessment of similar structures, or based on similar cases collected in literature or in data-bases; 2. Material tests carried out on structure can be easily collected from laboratory database or from literature; 3. The system will provide the user of a reliable probabilistic description of the variables involved in the assessment that will also serve as a tool in support of the engineer’s qualitative judgments. Automated modeling of variables can help in spreading probabilistic reliability assessment of existing buildings in the common engineering practice, and target at the best intervention and further tests on the structure; CBR represents a technique which may help to achieve this.

Keywords: reliability assessment of existing buildings, Bayesian analysis, case-based reasoning, historical structures

Procedia PDF Downloads 340

Authors: Norma Binti Alias, Che Rahim Che The, Norfarizan Mohd Said, Sakinah Abdul Hanan, Akhtar Ali

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This paper discusses on the transportation of magnetic drug targeting through blood within vessels, tissues and cells. There are three integrated mathematical models to be discussed and analyze the concentration of drug and blood flow through magnetic nanoparticles. The cell therapy brought advancement in the field of nanotechnology to fight against the tumors. The systematic therapeutic effect of Single Cells can reduce the growth of cancer tissue. The process of this nanoscale phenomena system is able to measure and to model, by identifying some parameters and applying fundamental principles of mathematical modeling and simulation. The mathematical modeling of single cell growth depends on three types of cell densities such as proliferative, quiescent and necrotic cells. The aim of this paper is to enhance the simulation of three types of models. The first model represents the transport of drugs by coupled partial differential equations (PDEs) with 3D parabolic type in a cylindrical coordinate system. This model is integrated by Non-Newtonian flow equations, leading to blood liquid flow as the medium for transportation system and the magnetic force on the magnetic nanoparticles. The interaction between the magnetic force on drug with magnetic properties produces induced currents and the applied magnetic field yields forces with tend to move slowly the movement of blood and bring the drug to the cancer cells. The devices of nanoscale allow the drug to discharge the blood vessels and even spread out through the tissue and access to the cancer cells. The second model is the transport of drug nanoparticles from the vascular system to a single cell. The treatment of the vascular system encounters some parameter identification such as magnetic nanoparticle targeted delivery, blood flow, momentum transport, density and viscosity for drug and blood medium, intensity of magnetic fields and the radius of the capillary. Based on two discretization techniques, finite difference method (FDM) and finite element method (FEM), the set of integrated models are transformed into a series of grid points to get a large system of equations. The third model is a single cell density model involving the three sets of first order PDEs equations for proliferating, quiescent and necrotic cells change over time and space in Cartesian coordinate which regulates under different rates of nutrients consumptions. The model presents the proliferative and quiescent cell growth depends on some parameter changes and the necrotic cells emerged as the tumor core. Some numerical schemes for solving the system of equations are compared and analyzed. Simulation and computation of the discretized model are supported by Matlab and C programming languages on a single processing unit. Some numerical results and analysis of the algorithms are presented in terms of informative presentation of tables, multiple graph and multidimensional visualization. As a conclusion, the integrated of three types mathematical modeling and the comparison of numerical performance indicates that the superior tool and analysis for solving the complete set of magnetic drug delivery system which give significant effects on the growth of the targeted cancer cell.

Keywords: mathematical modeling, visualization, PDE models, magnetic nanoparticle drug delivery model, drug release model, single cell effects, avascular tumor growth, numerical analysis

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Authors: Ali Ben Abbes, ImedRiadh Farah, Vincent Barra

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Remotely sensed data are a significant source for monitoring and updating databases for land use/cover. Nowadays, changes detection of urban area has been a subject of intensive researches. Timely and accurate data on spatio-temporal changes of urban areas are therefore required. The data extracted from multi-temporal satellite images are usually non-stationary. In fact, the changes evolve in time and space. This paper is an attempt to propose a methodology for changes detection in urban area by combining a non-stationary decomposition method and stochastic modeling. We consider as input of our methodology a sequence of satellite images I₁, I₂, … I_n at different periods (t = 1, 2, ..., n). Firstly, a preprocessing of multi-temporal satellite images is applied. (e.g. radiometric, atmospheric and geometric). The systematic study of global urban expansion in our methodology can be approached in two ways: The first considers the urban area as one same object as opposed to non-urban areas (e.g. vegetation, bare soil and water). The objective is to extract the urban mask. The second one aims to obtain a more knowledge of urban area, distinguishing different types of tissue within the urban area. In order to validate our approach, we used a database of Tres Cantos-Madrid in Spain, which is derived from Landsat for a period (from January 2004 to July 2013) by collecting two frames per year at a spatial resolution of 25 meters. The obtained results show the effectiveness of our method.

Keywords: multi-temporal satellite image, urban growth, non-stationary, stochastic model

Procedia PDF Downloads 432

Authors: Chin Ku, Han liang Lin

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The purpose of this study is to visualize how the rule related to urban design influences the building form by 3D modeling software CityEngine. In order to make the goal of urban design clearly connect to urban form, urban planner or designer should understand how the rule affects the form, especially the building form. In Taiwan, the rule pertained to urban design includes traditional zoning, urban design review and building codes. However, zoning cannot precisely expect the outcome of building form and lack of thinking about public realm and 3D form. In addition to that, urban design review is based on case by case, do not have a comprehensive regulation plan and the building code is just for general regulation. Therefore, rule cannot make the urban form reach the vision or goal of the urban design. Consequently, another kind of zoning called Form-based code (FBC) has arisen. This study uses the component of FBC which pertained to urban fabric such as street width, block and plot size, etc., to be the variants of building form, and find out the relationship between the rule and building form. There are three stages of this research, it will start from a field survey of Taichung City in Taiwan to induce the rule-building form relationship by using cluster analysis and descriptive Statistics. Second, visualize the relationship through the parameterized and codified process in CityEngine which is the procedural modeling, and can analyze, monitor and visualize the 3D world. Last, compare the CityEngine result with real world to examine how extent do this model represent the real world appearance.

Keywords: 3D visualization, CityEngine, form-based code, urban form

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Authors: A. Ghribi, M. Bagane

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The discharge of dye in industrial effluents is of great concern because their presence and accumulation have a toxic or carcinogenic effect on living species. The removal of such compounds at such low levels is a difficult problem. The adsorption process is an effective and attractive proposition for the treatment of dye contaminated wastewater. Activated carbon adsorption in fixed beds is a very common technology in the treatment of water and especially in processes of decolouration. However, it is expensive and the powdered one is difficult to be separated from aquatic system when it becomes exhausted or the effluent reaches the maximum allowable discharge level. The regeneration of exhausted activated carbon by chemical and thermal procedure is also expensive and results in loss of the sorbent. The focus of this research was to evaluate the adsorption potential of the raw clay in removing rhodamine B from aqueous solutions using a laboratory fixed-bed column. The continuous sorption process was conducted in this study in order to simulate industrial conditions. The effect of process parameters, such as inlet flow rate, adsorbent bed height, and initial adsorbate concentration on the shape of breakthrough curves was investigated. A glass column with an internal diameter of 1.5 cm and height of 30 cm was used as a fixed-bed column. The pH of feed solution was set at 8.5. Experiments were carried out at different bed heights (5 - 20 cm), influent flow rates (1.6- 8 mL/min) and influent rhodamine B concentrations (20 - 80 mg/L). The obtained results showed that the adsorption capacity increases with the bed depth and the initial concentration and it decreases at higher flow rate. The column regeneration was possible for four adsorption–desorption cycles. The clay column study states the value of the excellent adsorption capacity for the removal of rhodamine B from aqueous solution. Uptake of rhodamine B through a fixed-bed column was dependent on the bed depth, influent rhodamine B concentration, and flow rate.

Keywords: adsorption, breakthrough curve, clay, fixed bed column, rhodamine b, regeneration

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Authors: Sarra Zaied, Arthur Bonpain, Pierre Yves Fravallo

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The permanent supply of marine litter implies their accumulation in the oceans, which causes the presence of more compact wastes layers. Their Spatio-temporal distribution is never homogeneous and depends mainly on the hydrodynamic characteristics of the environment and the size and location of the wastes. As part of optimizing collect of marine plastic wastes, it is important to measure and monitor their evolution over time. For this, many research studies have been dedicated to describing the wastes behavior in order to identify their accumulation in oceans areas. Several models are therefore developed to understand the mechanisms that allow the accumulation and the displacements of marine litter. These models are able to accurately simulate the drift of wastes to study their behavior and stranding. However, these works aim to study the wastes behavior over a long period of time and not at the time of waste collection. This work investigates the transport of floating marine litter (FML) to provide basic information that can help in optimizing wastes collection by proposing a model for predicting their behavior during collection. The proposed study is based on a Lagrangian modeling approach that uses the main factors influencing the dynamics of the waste. The performance of the proposed method was assessed on real data collected from the Copernicus Marine Environment Monitoring Service (CMEMS). Evaluation results in the Java Sea (Indonesia) prove that the proposed model can effectively predict the position and the velocity of marine wastes during collection.

Keywords: floating marine litter, lagrangian transport, particle-tracking model, wastes drift

Procedia PDF Downloads 193

Authors: Mohamed Eltarabily, Abdelazim Negm, Chihiro Yoshimura

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Recently, the pollution of groundwater from the use of nitrogenous fertilizer is at the increase. Also, due to the increase in area under cultivation and regular use of fertilizer in irrigated agriculture, groundwater pollution from agricultural activities is becoming a major concern. Because of the high mobility of Nitrate (NO3-) in soil which is governed by electrostatic processes, particularly anion exclusion, nitrate can be intercepted by shallow subsurface drainage pipe systems and then discharged offsite into streams, rivers, and lakes causing many hazards. In order to solve these environmental problems associated with nitrate, a better understanding of how NO3- moves through the soil profile under flow conditions is required. In the present paper, the results of a comparative study between experimental and numerical modeling of Nitrate transport through a saturated soil column are presented and analyzed. In order to achieve that, three water fluxes densities; 0.008, 0.007, and 0.006 m sec-1 and N concentration rates 10 mol cm-3 were used. The same concentrations were used in the simulation using HYDRUS-2D. The physical and chemical properties of the collected soil samples were calculated. Besides, the soil texture was determined which was silty sand. Results showed that HYDRUS-2D can successfully predict the relative behavior of N transport in the present experiment. Nitrate concentrations will reach deeper depth with the increase in the water flux. Overall, it was overestimated in the final concentration of (NO3-) in the soil by numerical simulation than by experimental column test. The column experiment is a useful tool for assessing the nitrate concentrations in the soil profile.

Keywords: groundwater, nitrate leaching, HYDRUS-2D, soil column

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Authors: Carla Maria Furuno Rimkus

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The technologies related to virtual reality and augmented reality in combination with mobile technologies, are being more consolidated and used each day. The increasing technological availability along with the decrease of their acquisition and maintenance costs, have favored the expansion of its use in the field of historic heritage. In this context it is focused, in this article, on the potential of mobile applications in the dissemination of the architectural heritage, using the technology of Augmented Reality. From this perspective approach, it is discussed about the process of producing an application for mobile devices on the Android platform, which combines the technologies of geometric modeling with augmented reality (AR) and access to interactive multimedia contents with cultural, social and historic information of the historic building that we take as the object of study: a block with a set of buildings built in the XVIII century, known as "Quarteirão dos Trapiches", which was modeled in 3D, coated with the original texture of its facades and displayed on AR. From this perspective approach, this paper discusses about methodological aspects of the development of this application regarding to the process and the project development tools, and presents our considerations on methodological aspects of developing an application for the Android system, focused on the dissemination of the architectural heritage, in order to encourage the tourist potential of the city in a sustainable way and to contribute to develop the digital documentation of the heritage of the city, meeting a demand of tourists visiting the city and the professionals who work in the preservation and restoration of it, consisting of architects, historians, archaeologists, museum specialists, among others.

Keywords: augmented reality, architectural heritage, geometric modeling, mobile applications

Procedia PDF Downloads 480

Authors: Hadeer Ibrahiem, Mahmoud Nasr, Masarrat M. M. Migahid, Mohamed A. Ghazy

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The release of textile wastewater loaded with 1,4 dioxane into aquatic ecosystems has been associated with various human health risks and adverse environmental impacts. In parallel, phytoremediation has been recently employed to treat highly polluted wastewater because various plant species tend to produce certain enzymes as a defense mechanism against a toxic environment. To our best knowledge, this study is the first to investigate the ability of phytoremediation using Eichhornia crassipes for the removal of various pollutants, including 1,4 dioxane, from textile wastewater. A phytoremediation system composed of Eichhornia crassipes was acclimatized for 10 d, and then operated in four lab-scale hydroponic systems, viz., negative control, positive control, and two different 1,4 dioxane concentration (400 and 500 mg/L). After 11 d of operation, the phytoremediation system achieved removal efficiencies of 67.5±3.4%, 89.4±4.4%, 83.6±3.8% for 1,4 dioxane (at initial concentration 400 mg/L), chemical oxygen demand (COD) (at initial concentration 679 mg/L), and cumulative heavy metals, respectively. The removal of these pollutants was mainly supported by the phyto-sorption and phytodegradation mechanisms. The economic feasibility of this phytoremediation system was validated by estimating the capital and operating costs, requiring 4.6 USD for the treatment of 1 m3 textile wastewater. The study concluded that the phytoremediation process could be used as a practical and economical approach to treat textile wastewater laden with various organic and inorganic pollutants. Due to the observed pollution reduction and human health protection, the study objectives would fulfill the targets of SDG 3 “Good Health and Well-being” and SDG 6 “Clean Water and Sanitation”. Further studies are required to (i) investigate the ability of plant species to withstand higher concentrations of 1,4 dioxane for an extended operation time and (ii) understand the biochemical pathways for the degradation of 1,4 dioxane via the action of plant enzymes and the associated microbial community.

Keywords: 1, 4 dioxane concentrations, hydrophytes, Eichhornia crassipes, phytoremediation effectiveness, SDGs, textile industrial effluent

Procedia PDF Downloads 103

Authors: Julia Desiree Velastegui Caceres, Luis Alejandro Velastegui Caceres, Oswaldo Padilla, Eduardo Kirby, Francisco Guerrero, Theofilos Toulkeridis

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It is fundamental to conserve sites of natural and cultural heritage with any available technique or existing methodology of preservation in order to sustain them for the following generations. We propose a further skill to protect the actual view of such sites, in which with high technology instrumentation we are able to digitally preserve natural and cultural heritages applied in Ecuador. In this project the use of laser technology is presented for three-dimensional models, with high accuracy in a relatively short period of time. In Ecuador so far, there are not any records on the use and processing of data obtained by this new technological trend. The importance of the project is the description of the methodology of the laser scanner system using the Faro Laser Scanner Focus 3D 120, the method for 3D modeling of geospatial data and the development of virtual environments in the areas of Cultural and Natural Heritage. In order to inform users this trend in technology in which three-dimensional models are generated, the use of such tools has been developed to be able to be displayed in all kinds of digitally formats. The results of the obtained 3D models allows to demonstrate that this technology is extremely useful in these areas, but also indicating that each data campaign needs an individual slightly different proceeding starting with the data capture and processing to obtain finally the chosen virtual environments.

Keywords: laser scanner system, 3D model, cultural heritage, natural heritage

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Authors: Chansheng He, Zhongfu Wang, Xiao Bai, Jie Tian, Xin Jin

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Heterogeneity of soil hydraulic properties directly affects hydrological processes at different scales. Understanding heterogeneity of soil hydraulic properties such as soil moisture is therefore essential for modeling watershed ecohydrological processes, particularly in hard to access, topographically complex mountainous watersheds. This study maps spatial variations of soil moisture by in situ observation network that consists of sampling points, zones, and tributaries, and monitors corresponding hydrological variables of air and soil temperatures, evapotranspiration, infiltration, and runoff in the Upper Reach of the Heihe River Watershed, a second largest inland river (terminal lake) with a drainage area of over 128,000 km² in Northwest China. Subsequently, the study uses a hydrological model, SWAT (Soil and Water Assessment Tool) to simulate the effects of heterogeneity of soil moisture on watershed hydrological processes. The spatial clustering method, Full-Order-CLK was employed to derive five soil heterogeneous zones (Configuration 97, 80, 65, 40, and 20) for soil input to SWAT. Results show the simulations by the SWAT model with the spatially clustered soil hydraulic information from the field sampling data had much better representation of the soil heterogeneity and more accurate performance than the model using the average soil property values for each soil type derived from the coarse soil datasets. Thus, incorporating detailed field sampling soil heterogeneity data greatly improves performance in hydrologic modeling.

Keywords: heterogeneity, soil moisture, SWAT, up-scaling

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Authors: Luciana P. Mazur, Tatiana A. Pozdniakova, Rui A. R. Boaventura, Vitor J. P. Vilar

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The electroplating industry requires a lot of process water, which generates a large volume of wastewater loaded with heavy metals. Two different wastewaters were collected in a company’s wastewater treatment plant, one after the use of zinc in the metal plating process and the other after the use of chromium. The main characteristics of the Zn(II) and Cr(VI) wastewaters are: pH = 6.7/5.9; chemical oxygen demand = 55/<5 mg/L; sodium, potassium, magnesium and calcium ions concentrations of 326/28, 4/28, 11/7 and 46/37 mg/L, respectively; zinc(II) = 11 mg/L and Cr(VI) = 39 mg/L. Batch studies showed that L. hyperborea can be established as a natural cation exchanger for heavy metals uptake mainly due to the presence of negatively charged functional groups in the surface of the biomass. Beyond that, L. hyperborea can be used as a natural electron donor for hexavalent chromium reduction to trivalent chromium at acidic medium through the oxidation of the biomass, and Cr(III) can be further bound to the negatively charged functional groups. The uptake capacity of Cr(III) by the oxidized biomass after Cr(VI) reduction was higher than by the algae in its original form. This can be attributed to the oxidation of the biomass during Cr(VI) reduction, turning other active sites available for Cr(III) binding. The brown macroalgae Laminaria hyperborea was packed in a fixed-bed column in order to evaluate the feasibility of the system for the continuous treatment of the two galvanization wastewaters. The column, with an internal diameter of 4.8 cm, was packed with 59 g of algae up to a bed height of 27 cm. The operation strategy adopted for the treatment of the two wastewaters consisted in: i) treatment of the Zn(II) wastewater in the first sorption cycle; ii) desorption of pre-loaded Zn(II) using an 1.0 M HCl solution; iii) treatment of the Cr(VI) wastewater, taking advantage of the acidic conditions of the column after the desorption cycle, for the reduction of the Cr(VI) to Cr(III), in the presence of the electrons resulting from the biomass oxidation. This cycle ends when all the oxidizing groups are used.

Keywords: biosorption, brown marine macroalgae, zinc, chromium

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Authors: Abimbola M. Enitan, J. Adeyemo

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Anaerobic modeling is a useful tool to describe and simulate the condition and behaviour of anaerobic treatment units for better effluent quality and biogas generation. The present investigation deals with the anaerobic treatment of brewery wastewater with varying organic loads. The chemical oxygen demand (COD) and total suspended solids (TSS) of the influent and effluent of the bioreactor were determined at various retention times to generate data for kinetic coefficients. The bio-kinetic coefficients in the modified Stover–Kincannon kinetic and methane generation models were determined to study the performance of anaerobic digestion process. At steady-state, the determination of the kinetic coefficient (K), the endogenous decay coefficient (Kd), the maximum growth rate of microorganisms (µmax), the growth yield coefficient (Y), ultimate methane yield (Bo), maximum utilization rate constant Umax and the saturation constant (KB) in the model were calculated to be 0.046 g/g COD, 0.083 (dˉ¹), 0.117 (d-¹), 0.357 g/g, 0.516 (L CH4/gCODadded), 18.51 (g/L/day) and 13.64 (g/L/day) respectively. The outcome of this study will help in simulation of anaerobic model to predict usable methane and good effluent quality during the treatment of industrial wastewater. Thus, this will protect the environment, conserve natural resources, saves time and reduce cost incur by the industries for the discharge of untreated or partially treated wastewater. It will also contribute to a sustainable long-term clean development mechanism for the optimization of the methane produced from anaerobic degradation of waste in a close system.

Keywords: brewery wastewater, methane generation model, environment, anaerobic modeling

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Authors: Oleg Reva, Ilya Korotetskiy, Marina Lankina, Murat Kulmanov, Aleksandr Ilin

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Molecular docking approaches are widely used for design of new antibiotics and modeling of antibacterial activities of numerous ligands which bind specifically to active centers of indispensable enzymes and/or key signaling proteins of pathogens. Widespread drug resistance among pathogenic microorganisms calls for development of new antibiotics specifically targeting important metabolic and information pathways. A generally recognized problem is that almost all molecular targets have been identified already and it is getting more and more difficult to design innovative antibacterial compounds to combat the drug resistance. A promising way to overcome the drug resistance problem is an induction of reversion of drug resistance by supplementary medicines to improve the efficacy of the conventional antibiotics. In contrast to well established computer-based drug design, modeling of drug resistance reversion still is in its infancy. In this work, we proposed an approach to identification of compensatory genetic variants reducing the fitness cost associated with the acquisition of drug resistance by pathogenic bacteria. The approach was based on an analysis of the population genetic of Mycobacterium tuberculosis and on results of experimental modeling of the drug resistance reversion induced by a new anti-tuberculosis drug FS-1. The latter drug is an iodine-containing nanomolecular complex that passed clinical trials and was admitted as a new medicine against MDR-TB in Kazakhstan. Isolates of M. tuberculosis obtained on different stages of the clinical trials and also from laboratory animals infected with MDR-TB strain were characterized by antibiotic resistance, and their genomes were sequenced by the paired-end Illumina HiSeq 2000 technology. A steady increase in sensitivity to conventional anti-tuberculosis antibiotics in series of isolated treated with FS-1 was registered despite the fact that the canonical drug resistance mutations identified in the genomes of these isolates remained intact. It was hypothesized that the drug resistance phenotype in M. tuberculosis requires an adjustment of activities of many genes to compensate the fitness cost of the drug resistance mutations. FS-1 cased an aggravation of the fitness cost and removal of the drug-resistant variants of M. tuberculosis from the population. This process caused a significant increase in genetic heterogeneity of the Mtb population that was not observed in the positive and negative controls (infected laboratory animals left untreated and treated solely with the antibiotics). A large-scale search for linkage disequilibrium associations between the drug resistance mutations and genetic variants in other genomic loci allowed identification of target proteins, which could be influenced by supplementary drugs to increase the fitness cost of the drug resistance and deprive the drug-resistant bacterial variants of their competitiveness in the population. The approach will be used to improve the efficacy of FS-1 and also for computer-based design of new drugs to combat drug-resistant infections.

Keywords: complete genome sequencing, computational modeling, drug resistance reversion, Mycobacterium tuberculosis

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Authors: Jim J. Catina, Jackee M. Gwynn, Jin S. Kang

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Additive manufacturing (AM) for hybrid rocket engines is becoming increasingly attractive due to its ability to create complex grain configurations with improved regression rates when compared to cast grains. However, the presence of microvoids in parts produced through the additive manufacturing method of Fused Deposition Modeling (FDM) results in a lower fuel density and is believed to cause a decrease in regression rate compared to ideal performance. In this experiment, FDM was used to create hybrid rocket fuel grains with a star configuration composed of acrylonitrile butadiene styrene (ABS). Testing was completed to determine the effect of heat treatment as a post-processing method to improve the combustion performance of hybrid rocket fuel grains manufactured by FDM. For control, three ABS star configuration grains were printed using FDM and hot fired using gaseous oxygen (GOX) as the oxidizer. Parameters such as thrust and mass flow rate were measured. Three identical grains were then heat treated to varying degrees and hot fired under the same conditions as the control grains. This paper will quantitatively describe the amount of improvement in engine performance as a result of heat treatment of the AM hybrid fuel grain. Engine performance is measured in this paper by specific impulse, which is determined from the thrust measurements collected in testing.

Keywords: acrylonitrile butadiene styrene, additive manufacturing, fused deposition modeling, heat treatment

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Authors: T. Yu, L. Audibert, J. F. Chaix, D. Komatitsch, V. Garnier, J. M. Henault

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Linear Ultrasonic Techniques play a major role in Non-Destructive Evaluation (NDE) for civil engineering structures in concrete since they can meet operational requirements. Interpretation of ultrasonic measurements could be improved by a better understanding of ultrasonic wave propagation in a multiple scattering medium. This work aims to develop a 2D numerical model of ultrasonic wave propagation in a heterogeneous medium, like concrete, integrating the multiple scattering phenomena in SPECFEM software. The coherent field of multiple scattering is obtained by averaging numerical wave fields, and it is used to determine the effective phase velocity and attenuation corresponding to an equivalent homogeneous medium. First, this model is applied to one scattering element (a cylinder) in a homogenous medium in a linear-elastic system, and its validation is completed thanks to the comparison with analytical solution. Then, some cases of multiple scattering by a set of randomly located cylinders or polygons are simulated to perform parametric studies on the influence of frequency and scatterer size, concentration, and shape. Also, the effective properties are compared with the predictions of Waterman-Truell model to verify its validity. Finally, the mortar viscoelastic behavior is introduced in the simulation in order to considerer the dispersion and the attenuation due to porosity included in the cement paste. In the future, different steps will be developed: The comparisons with experimental results, the interpretation of NDE measurements, and the optimization of NDE parameters before an auscultation.

Keywords: attenuation, multiple-scattering medium, numerical modeling, phase velocity, ultrasonic measurements

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Authors: Behzad Hajalilou, Nasim Hajalilou, Saeid Ansari

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The study area is located in East Azerbaijan province, north of Ahar city, and 1/100000 geological map of Varzgan. This region is located in the middle of Iran zone. Ali Javad Porphyry copper-gold ore deposit has been created in a magmatic complex containing intrusive masses, combining Granodiorite and quartz Monzonite that penetrates into the Eocene volcanic aggregate. The most important mineralization includes primary oxides minerals (magnetite), sulfide (pyrite, chalcopyrite, Molybdenite, Bornite, Chalcocite, Covollite), secondary oxide or hydroxide minerals (hematite, goethite, limonite), and carbonate (malachite and Azurite). The mineralization forms into the vein-veinlets and scattered system. The alterations observed in the region include intermediate Argillic, advanced Argillic, Phyllic, silica, Propylitic, chlorite and Potassic. The 3D model of mineralization of the Alijavad is provided by Data DATAMINE software and based on the study of 700 polished sections of 32 drilled boreholes in the region. This model is completely compatible with the model provided by Lowell and Gilbert for the mineralization of porphyry copper deposits of quartz Monzonite type. The estimated cumulative residual value of copper for Ali Javad deposit is 81.5 million tons with 0.75 percent of copper, and for gold is 8.37 million tons with 1.8 ppm.

Keywords: porphyry copper, mineralization, Ali Javad, modeling, reserve estimation

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Authors: Martin Kittel, Alexander Roth

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The continuous integration of variable renewable energy sources (VRE) in the power sector is required for decarbonizing the European economy. Power sectors become increasingly exposed to weather variability, as the availability of VRE, i.e., mainly wind and solar photovoltaic, is not persistent. Extreme events, e.g., long-lasting periods of scarce VRE availability (‘VRE droughts’), challenge the reliability of supply. Properly accounting for the severity of VRE droughts is crucial for designing a resilient renewable European power sector. Energy system modeling is used to identify such a design. Our analysis reveals the sensitivity of the optimal design of the European power sector towards VRE droughts. We analyze how VRE droughts impact optimal power sector investments, especially in generation and flexibility capacity. We draw upon work that systematically identifies VRE drought patterns in Europe in terms of frequency, duration, and seasonality, as well as the cross-regional and cross-technological correlation of most extreme drought periods. Based on their analysis, the authors provide a selection of relevant historical weather years representing different grades of VRE drought severity. These weather years will serve as input for the capacity expansion model for the European power sector used in this analysis (DIETER). We additionally conduct robustness checks varying policy-relevant assumptions on capacity expansion limits, interconnections, and level of sector coupling. Preliminary results illustrate how an imprudent selection of weather years may cause underestimating the severity of VRE droughts, flawing modeling insights concerning the need for flexibility. Sub-optimal European power sector designs vulnerable to extreme weather can result. Using relevant weather years that appropriately represent extreme weather events, our analysis identifies a resilient design of the European power sector. Although the scope of this work is limited to the European power sector, we are confident that our insights apply to other regions of the world with similar weather patterns. Many energy system studies still rely on one or a limited number of sometimes arbitrarily chosen weather years. We argue that the deliberate selection of relevant weather years is imperative for robust modeling results.

Keywords: energy systems, numerical optimization, variable renewable energy sources, energy drought, flexibility

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Authors: Maxime Alex Junior Kuitche, Ruxandra Mihaela Botez, Jean-Chirstophe Maunand

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The evolution of aircraft is closely linked to the study and improvement of propulsion systems. Determining the propulsion performance is a real challenge in aircraft modeling and design. In addition to theoretical methodologies, experimental procedures are used to obtain a good estimation of the propulsion performances. For piston-propeller propulsion, the propeller needs several experimental tests which could be extremely demanding in terms of time and money. This paper presents a new procedure to estimate the performance of a propeller from a numerical approach using computational fluid dynamic analysis. The propeller was initially scanned, and then, its 3D model was represented using CATIA. A structured meshing and Shear Stress Transition k-ω turbulence model were applied to describe accurately the flow pattern around the propeller. Thus, the Partial Differential Equations were solved using ANSYS FLUENT software. The method was applied on the UAS-S45’s propeller designed and manufactured by Hydra Technologies in Mexico. An extensive investigation was performed for several flight conditions in terms of altitudes and airspeeds with the aim to determine thrust coefficients, power coefficients and efficiency of the propeller. The Computational Fluid Dynamics results were compared with experimental data acquired from wind tunnel tests performed at the LARCASE Price-Paidoussis wind tunnel. The results of this comparison have demonstrated that our approach was highly accurate.

Keywords: CFD analysis, propeller performance, unmanned aerial system propeller, UAS-S45

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Authors: Florin Leon, Silvia Curteanu

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Developing complete mechanistic models for polymerization reactors is not easy, because complex reactions occur simultaneously; there is a large number of kinetic parameters involved and sometimes the chemical and physical phenomena for mixtures involving polymers are poorly understood. To overcome these difficulties, empirical models based on sampled data can be used instead, namely regression methods typical of machine learning field. They have the ability to learn the trends of a process without any knowledge about its particular physical and chemical laws. Therefore, they are useful for modeling complex processes, such as the free radical polymerization of methyl methacrylate achieved in a batch bulk process. The goal is to generate accurate predictions of monomer conversion, numerical average molecular weight and gravimetrical average molecular weight. This process is associated with non-linear gel and glass effects. For this purpose, an adaptive sampling technique is presented, which can select more samples around the regions where the values have a higher variation. Several machine learning methods are used for the modeling and their performance is compared: support vector machines, k-nearest neighbor, k-nearest neighbor and random forest, as well as an original algorithm, large margin nearest neighbor regression. The suggested method provides very good results compared to the other well-known regression algorithms.

Keywords: batch bulk methyl methacrylate polymerization, adaptive sampling, machine learning, large margin nearest neighbor regression

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Authors: Gareth Baxter

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We use a mathematical model of language change to examine two recently observed patterns of language change: one in which most speakers change gradually, following the mean of the community change, and one in which most individuals use predominantly one variant or another, and change rapidly if they change at all. The model is based on Croft’s Utterance Selection account of language change, which views language change as an evolutionary process, in which different variants (different ‘ways of saying the same thing’) compete for usage in a population of speakers. Language change occurs when a new variant replaces an older one as the convention within a given population. The present model extends a previous simpler model to include effects related to speaker aging and interspeaker variation in behaviour. The two patterns of individual change (one more centralized and the other more polarized) were recently observed in historical language changes, and it was further observed that slower changes were more associated with the centralized pattern, while quicker changes were more polarized. Our model suggests that the two patterns of change can be explained by different balances between the preference of speakers to use one variant over another and the degree of accommodation to (propensity to adapt towards) other speakers. The correlation with the rate of change appears naturally in our model, and results from the fact that both differential weighting of variants and the degree of accommodation affect the time for change to occur, while also determining the patterns of change. This work represents part of an ongoing effort to examine phenomena in language change through the use of mathematical models. This offers another way to evaluate qualitative explanations that cannot be practically tested (or cannot be tested at all) in a real-world, large-scale speech community.

Keywords: agent based modeling, cultural evolution, language change, social behavior modeling, social influence

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Authors: Selamawit Dires, Solomon Tesfamariam, Thomas Tannert

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Modern earthquake engineering and design encompass performance-based design philosophy. The main objective in performance-based design is to achieve a system performing precisely to meet the design objectives so to reduce unintended seismic risks and associated losses. Energy-based earthquake-resistant design is one of the design methodologies that can be implemented in performance-based earthquake engineering. In energy-based design, the seismic demand is usually described as the ratio of the hysteretic to input energy. Once the hysteretic energy is known as a percentage of the input energy, it is distributed among energy-dissipating components of a structure. The hysteretic to input energy ratio is highly dependent on the inherent damping of a structural system. In numerical analysis, damping can be modeled as stiffness-proportional, mass-proportional, or a linear combination of stiffness and mass. In this study, the effect of mathematical modeling of damping on the estimation of seismic energy demands is investigated by considering elastic-perfectly-plastic single-degree-of-freedom systems representing short to long period structures. Furthermore, the seismicity of Vancouver, Canada, is used in the nonlinear time history analysis. According to the preliminary results, the input energy demand is not sensitive to the type of damping models deployed. Hence, consistent results are achieved regardless of the damping models utilized in the numerical analyses. On the other hand, the hysteretic to input energy ratios vary significantly for the different damping models.

Keywords: damping, energy-based seismic design, hysteretic energy, input energy

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Authors: Zeinab Yazdanfar, Dilan Robert, Daniel Lester, S. Setunge

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Scour has been identified as the most common threat to bridge stability worldwide. Traditionally, scour around bridge piers is calculated using the empirical approaches that have considerable limitations and are difficult to generalize. The multi-physic nature of scouring which involves turbulent flow, soil mechanics and solid-fluid interactions cannot be captured by simple empirical equations developed based on limited laboratory data. These limitations can be overcome by direct numerical modeling of coupled hydro-mechanical scour process that provides a robust prediction of bridge scour and valuable insights into the scour process. Several numerical models have been proposed in the literature for bridge scour estimation including Eulerian flow models and coupled Euler-Lagrange models incorporating an empirical sediment transport description. However, the contact forces between particles and the flow-particle interaction haven’t been taken into consideration. Incorporating collisional and frictional forces between soil particles as well as the effect of flow-driven forces on particles will facilitate accurate modeling of the complex nature of scour. In this study, a coupled Computational Fluid Dynamics and Discrete Element Model (CFD-DEM) has been developed to simulate the scour process that directly models the hydro-mechanical interactions between the sediment particles and the flowing water. This approach obviates the need for an empirical description as the fundamental fluid-particle, and particle-particle interactions are fully resolved. The sediment bed is simulated as a dense pack of particles and the frictional and collisional forces between particles are calculated, whilst the turbulent fluid flow is modeled using a Reynolds Averaged Navier Stocks (RANS) approach. The CFD-DEM model is validated against experimental data in order to assess the reliability of the CFD-DEM model. The modeling results reveal the criticality of particle impact on the assessment of scour depth which, to the authors’ best knowledge, hasn’t been considered in previous studies. The results of this study open new perspectives to the scour depth and time assessment which is the key to manage the failure risk of bridge infrastructures.

Keywords: bridge scour, discrete element method, CFD-DEM model, multi-phase model

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Authors: Yanuar Tri Wahyu Saputra, Ramadhani Pamapta Putra

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Karimunjawa is one among Indonesian islands which is lacking of electricity supply. Despite condition above, Karimunjawa is an important tourism object in Indonesia's Central Java Province. Solar Power Plant is a potential technology to be applied in Karimunjawa, in order to fulfill the island's electrical supply need and to increase daily life and tourism quality among tourists and local population. This optimation modeling of Karimunjawa uses HOMER software program. The data we uses include wind speed data in Karimunjawa from BMKG (Indonesian Agency for Meteorology, Climatology and Geophysics), annual weather data in Karimunjawa from NASA, electricity requirements assumption data based on number of houses and business infrastructures in Karimunjawa. This modeling aims to choose which three system categories offer the highest financial profit with the lowest total Net Present Cost (NPC). The first category uses only PV with 8000 kW of electrical power and NPC value of $6.830.701. The second category uses hybrid system which involves both 1000 kW PV and 100 kW generator which results in total NPC of $6.865.590. The last category uses only generator with 750 kW of electrical power that results in total NPC of $ 16.368.197, the highest total NPC among the three categories. Based on the analysis above, we can conclude that the most optimal way to fulfill the electricity needs in Karimunjawa is to use 8000 kW PV with lower maintenance cost.

Keywords: Karimunjawa, renewable energy, solar power plant, HOMER

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Authors: Thamer Kubat, Riadh Al-Mahaidi, Ahmad Shayan

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The alkali-aggregate reaction (AAR) in concrete has a negative influence on the mechanical properties and durability of concrete. Confinement by carbon fibre-reinforced polymer (CFRP) is an effective method of treatment for some AAR-affected elements. Eighteen reinforced columns affected by different levels of expansion due to AAR were confined using CFRP to evaluate the effect of expansion level on confinement efficiency. Strength and strain capacities (axial and circumferential) were measured using photogrammetry under uniaxial compressive loading to evaluate the efficiency of CFRP wrapping for the rehabilitation of affected columns. In relation to uniaxial compression capacity, the results indicated that the confinement of AAR-affected columns by one layer of CFRP is sufficient to reach and exceed the load capacity of unaffected sound columns. Parallel to the experimental study, finite element (FE) modeling using ATENA software was employed to predict the behavior of CFRP-confined damaged concrete and determine the possibility of using the model in a parametric study by simulating the number of CFRP layers. A comparison of the experimental results with the results of the theoretical models showed that FE modeling could be used for the prediction of the behavior of confined AAR-damaged concrete.

Keywords: carbon fiber reinforced polymer (CFRP), finite element (FE), ATENA, confinement efficiency

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Authors: Hassan M. H. Mustafa

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This piece of research addresses an interesting comparative analytical study. Which considers two concepts of diverse algorithmic computational intelligence approaches related tightly with Neural and Non-Neural Systems. The first algorithmic intelligent approach concerned with observed obtained practical results after three neural animal systems’ activities. Namely, they are Pavlov’s, and Thorndike’s experimental work. Besides a mouse’s trial during its movement inside figure of eight (8) maze, to reach an optimal solution for reconstruction problem. Conversely, second algorithmic intelligent approach originated from observed activities’ results for Non-Neural Ant Colony System (ACS). These results obtained after reaching an optimal solution while solving Traveling Sales-man Problem (TSP). Interestingly, the effect of increasing number of agents (either neurons or ants) on learning performance shown to be similar for both introduced systems. Finally, performance of both intelligent learning paradigms shown to be in agreement with learning convergence process searching for least mean square error LMS algorithm. While its application for training some Artificial Neural Network (ANN) models. Accordingly, adopted ANN modeling is a relevant and realistic tool to investigate observations and analyze performance for both selected computational intelligence (biological behavioral learning) systems.

Keywords: artificial neural network modeling, animal learning, ant colony system, traveling salesman problem, computational biology

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Authors: Abhishek Saha, Serene Tay, Gerard Pijcke

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The availability of high-resolution topography and rainfall information in urban areas has made it necessary to revise modeling approaches used for simulating flood risk assessments. Lidar derived elevation models that have 1m or lower resolutions are becoming widely accessible. The classical approaches of 1D-2D flow models where channel flow is simulated and coupled with a coarse resolution 2D overland flow models may not fully utilize the information provided by high-resolution data. In this context, a study was undertaken to compare three different modeling approaches to simulate flooding in an urban area. The first model used is the base model used is Sobek, which uses 1D model formulation together with hydrologic boundary conditions and couples with an overland flow model in 2D. The second model uses a full 2D model for the entire area with shallow water equations at the resolution of the digital elevation model (DEM). These models are compared against another shallow water equation solver in 2D, which uses a subgrid method for grid refinement. These models are simulated for different horizontal resolutions of DEM varying between 1m to 5m. The results show a significant difference in inundation extents and water levels for different DEMs. They are also sensitive to the different numerical models with the same physical parameters, such as friction. The study shows the importance of having reliable field observations of inundation extents and levels before a choice of model and data can be made for spatial flood risk assessments.

Keywords: flooding, DEM, shallow water equations, subgrid

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Authors: Belal Mohamadi Kalesar, Raouf Hasanpour

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Proper placement of Distributed Generation (DG) units such as wind turbine generators in distribution system are still very challenging issue for obtaining their maximum potential benefits because inappropriate placement may increase the system losses. This paper proposes Particle Swarm Optimization (PSO) technique for optimal placement of wind based DG (WDG) in the primary distribution system to reduce energy losses and voltage profile improvement with four different wind levels modeling in year duration. Also, wind turbine is modeled as a DFIG that will be operated at unity power factor and only one wind turbine tower will be considered to install at each bus of network. Finally, proposed method will be implemented on widely used 69 bus power distribution system in MATLAB software environment under four scenario (without, one, two and three WDG units) and for capability test of implemented program it is supposed that all buses of standard system can be candidate for WDG installing (large search space), though this program can consider predetermined number of candidate location in WDG placement to model financial limitation of project. Obtained results illustrate that wind speed increasing in some months will increase output power generated but this can increase / decrease power loss in some wind level, also results show that it is required about 3MW WDG capacity to install in different buses but when this is distributed in overall network (more number of WDG) it can cause better solution from point of view of power loss and voltage profile.

Keywords: wind turbine, DG placement, wind levels effect, PSO algorithm

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Authors: Ahmed Slami, Med El Amine Brixi Nigassa, Nassima Labdelli, Sofiane Soulimane, Arnaud Pothier

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Many people suffer from diabetes, a disease marked by abnormal levels of sugar in the blood; 285 million people have diabetes, 6.6% of the world adult population (in 2010), according to the International Diabetes Federation. Insulin medicament is invented to be injected into the body. Generally, the injection requires the patient to do it manually. However, in many cases he will be unable to inject the drug, saw that among the side effects of hyperglycemia is the weakness of the whole body. The researchers designed a medical device that injects insulin too autonomously by using micro-pumps. Many micro-pumps of concepts have been investigated during the last two decades for injecting molecules in blood or in the body. However, all these micro-pumps are intended for slow infusion of drug (injection of few microliters by minute). Now, the challenge is to develop micro-pumps for fast injections (1 microliter in 10 seconds) with accuracy of the order of microliter. Recently, studies have shown that only piezoelectric actuators can achieve this performance, knowing that few systems at the microscopic level were presented. These reasons lead us to design new smart microsystems injection drugs. Therefore, many technological advances are still to achieve the improvement of materials to their uses, while going through their characterization and modeling action mechanisms themselves. Moreover, it remains to study the integration of the piezoelectric micro-pump in the microfluidic platform features to explore and evaluate the performance of these new micro devices. In this work, we propose a new micro-pump model based on piezoelectric actuation with a new design. Here, we use a finite element model with Comsol software. Our device is composed of two pumping chambers, two diaphragms and two actuators (piezoelectric disks). The latter parts will apply a mechanical force on the membrane in a periodic manner. The membrane deformation allows the fluid pumping, the suction and discharge of the liquid. In this study, we present the modeling results as function as device geometry properties, films thickness, and materials properties. Here, we demonstrate that we can achieve fast injection. The results of these simulations will provide quantitative performance of our micro-pumps. Concern the spatial actuation, fluid rate and allows optimization of the fabrication process in terms of materials and integration steps.

Keywords: COMSOL software, piezoelectric, micro-pump, microfluidic

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