Search results for: quantiable parameters
Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 8751

Search results for: quantiable parameters

7041 Relationship Between Insulin Resistance and Some Coagulation and Fibrinolytic Parameters in Subjects With Metabolic Syndrome

Authors: Amany Ragab, Nashwa Khairat Abousamra, Omayma Saleh, Asmaa Higazy

Abstract:

Insulin resistance syndrome has been shown to be associated with many coagulation and fibrinolytic proteins and these associations suggest that some coagulation and fibrinolytic proteins have a role in atherothrombotic disorders. This study was conducted to determine the levels of some of the haemostatic parameters in subjects having metabolic syndrome and to correlate these values with the anthropometric and metabolic variables associated with this syndrome. The study included 46 obese non diabetic subjects of whom 28 subjects(group1) fulfilled the ATP III criteria of the metabolic syndrome and 18 subjects (group2) did not have metabolic syndrome as well as 14 lean subjects (group 3) of matched age and sex as a control group. Clinical and laboratory evaluation of the study groups stressed on anthropometric measurements (weight, height, body mass index, waist circumference, and sagittal abdominal diameter), blood pressure, and laboratory measurements of fasting plasma glucose, fasting insulin, serum lipids, tissue plasminogen activator (t-PA), antithrombin III activity (ATIII), protein C and von Willebrand factor (vWf) antigen. There was significant increase in the concentrations of t-PA and vWf antigens in subjects having metabolic syndrome (group 1) in comparison to the other groups while there were non-significant changes in the levels of protein C antigen and AT III activity. Both t-PA and vWf showed significant correlation with HOMA-IR as a measure of insulin sensitivity. The t-PA showed also significant correlation with most of the variables of metabolic syndrome including waist circumference, BMI, systolic blood pressure, fasting plasma glucose, fasting insulin, and HDL cholesterol. On the other hand, vWf showed significant correlations with fasting plasma glucose, fasting insulin and sagital abdominal diameter, with non-significant correlations with the other variables. Haemostatic and fibrinolytic parameters should be included in the features and characterization of the insulin resistance syndrome. t-PA and vWf antigens concentrations were increased in subjects with metabolic syndrome and correlated with the HOMA-IR measure of insulin sensitivity. Taking into consideration that both t-PA and vWf are mainly released from vascular endothelium, these findings could be an indicator of endothelial dysfunction in that group of subjects.

Keywords: insulin resistance, obesity, metabolic syndrome, coagulation

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7040 Numerical Investigation of Fiber-Reinforced Polymer (FRP) Panels Resistance to Blast Loads

Authors: Sameh Ahmed, Khaled Galal

Abstract:

Fiber-reinforced polymer (FRP) sandwich panels are increasingly making their way into structural engineering applications. One of these applications is the blast mitigation. This is attributed to FRP ability of absorbing considerable amount of energy relative to their low density. In this study, FRP sandwich panels are numerically studied using an explicit finite element code ANSYS AUTODYN. The numerical model is then validated with the experimental field tests in the literature. The inner core configurations that have been studied in the experimental field tests were formed from different orientations of the honeycomb shape. On the other hand, the conducted numerical study has proposed a new core configuration. The new core configuration is formulated from a combination of woven and honeycomb shapes. Throughout this study, two performance parameters are considered; the amount of the energy absorbed by the panels and the peak deformation of the panels. Following, a parametric study has been conducted with more variations of the studied parameters to examine the enhancement of the panels' performance. It is found that the numerical results have shown a good agreement with the experimental measurements. Furthermore, the analyses have revealed that using the proposed core configuration obviously enhances the FRP panels’ behavior when subjected to blast loads.

Keywords: blast load, fiber reinforced polymers, finite element modeling, sandwich panels

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7039 Comparative Analysis of Photosynthetic and Antioxidative Responses of Two Species of Anabaena under Ni and As(III) Stress

Authors: Shivam Yadav, Neelam Atri

Abstract:

Cyanobacteria, the photosynthetic prokaryotes are indispensable components of paddy soil contribute substantially to the nitrogen economy however often appended with metal load. They are well known to play crucial roles in maintenance of soil fertility and rice productivity. Nickel is one such metal that plays a vital role in the cellular physiology, however at higher concentrations it exerts adverse effects. Arsenic is another toxic metalloid that negatively affects the cyanobacterial proliferation. However species-specific comparative responses under As and Ni is largely unknown. The present study focuses on the comparative effects of nickel (Ni2+) and arsenite (As(III)) on two diazotrophic cyanobacterial species (Anabaena doliolum and Anabaena sp. PCC7120) in terms of antioxidative aspects. Oxidative damage measured in terms of lipid peroxidation and peroxide content was significantly higher after As(III) than Ni treatment as compared to control. Similarly, all the studied enzymatic and non-enzymatic parameters of antioxidative defense system except glutathione reductase (GR) showed greater induction against As(III) than Ni. Moreover, integrating comparative analysis of all studied parameters also demonstrated interspecies variation in terms of stress adaptive strategies reflected through higher sensitivity of Anabaena doliolum over Anabaena PCC7120.

Keywords: antioxidative system, arsenic, cyanobacteria, nickel

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7038 The Admitting Hemogram as a Predictor for Severity and in-Hospital Mortality in Acute Pancreatitis

Authors: Florge Francis A. Sy

Abstract:

Acute pancreatitis (AP) is an inflammatory condition of the pancreas with local and systemic complications. Severe acute pancreatitis (SAP) has a higher mortality rate. Laboratory parameters like the neutrophil-to-lymphocyte ratio (NLR), red cell distribution width (RDW), and mean platelet volume (MPV) have been associated with SAP but with conflicting results. This study aims to determine the predictive value of these parameters on the severity and in-hospital mortality of AP. This retrospective, cross-sectional study was done in a private hospital in Cebu City, Philippines. One-hundred five patients were classified according to severity based on the modified Marshall scoring. The admitting hemogram, including the NLR, RDW, and MPV, was obtained from the complete blood count (CBC). Cut-off values for severity and in-hospital mortality were derived from the ROC. Association between NLR, RDW, and MPV with SAP and mortality were determined with a p-value of < 0.05 considered significant. The mean age for AP was 47.6 years, with 50.5% being male. Most had an unknown cause (49.5%), followed by a biliary cause (37.1%). Of the 105 patients, 23 patients had SAP, and 4 died. Older age, longer in-hospital duration, congestive heart failure, elevated creatinine, urea nitrogen, and white blood cell count were seen in SAP. The NLR was associated with in-hospital mortality using a cut-off of > 10.6 (OR 1.133, 95% CI, p-value 0.003) with 100% sensitivity, 70.3% specificity, 11.76% PPV and 100% NPV (AUC 0.855). The NLR was not associated with SAP. The RDW and MPV were not associated with SAP and mortality. The admitting NLR is, therefore, an easily accessible parameter that can predict in-hospital mortality in acute pancreatitis. Although the present study did not show an association of NLR with SAP nor RDW and MPV with both SAP and mortality, further studies are suggested to establish their clinical value.

Keywords: acute pancreatitis, mean platelet volume, neutrophil-lymphocyte ratio, red cell distribution width

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7037 Investigation of Dissolution in Diammonium Hydrogen Phosphate Solutions of Gypsum

Authors: Turan Çalban, Nursel Keskin, Sabri Çolak, Soner Kuşlu

Abstract:

Gypsum (CaSO4.2H2O) is a mineral that is found in large quantities in the Turkey and in the World. The dissolution of this mineral in the diammonium hydrogen phosphate solutions has not been studied so far. Investigation of the dissolution and dissolution kinetics gypsum in diammonium hydrogen phosphate solutions will be useful for evaluating of solid wastes containing gypsum. In this study, parameters such as diammonium hydrogen phosphate concentration, temperature and stirring speed affecting on the dissolution rate of the gypsum in diammonium hydrogen phosphate solutions were investigated. In experimental studies have researched effectiveness of the selected parameters. The dissolution of gypsum were examined in two parts at low and high temperatures. The experimental results were successfully correlated by linear regression using Statistica program. Dissolution curves were evaluated shrinking core models for solid-fluid systems. The activation energy was found to be 34.58 kJ/mol and 44.45 kJ/mol for the low and the high temperatures. The dissolution of gypsum was controlled by chemical reaction both low temperatures and high temperatures. Reaction rate expressions of dissolution of gypsum at the low temperatures and the high temperatures controlled by chemical reaction are as follows, respectively. = k1.e-5159.5/T.t = k2.e-5346.8/T.t Where k1 and k2 are constants depending on the diammonium hydrogen phosphate solution concentration, the solid/liquid ratio, the stirring speed and the particle size.

Keywords: diammonium hydrogen phosphate, dissolution kinetics, gypsum, kinetics.

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7036 A Combination of Filtration and Coagulation Processes for Tannery Effluent Treatment

Authors: M. G. Mostafa, Manjushree Chowdhury, Tapan Kumar Biswas, , Ananda Kumar Saha

Abstract:

This study focused on effluents characterization and treatment process to reduce of toxicity from tannery effluents. Tanning industry is one of the oldest industries in the world. It is typically characterized as pollutants generated industries which produce wide varieties of high strength toxic chemicals. The study was conducted during the year 2008 to 2009 and the tannery effluents were collected three times in a year from the outlet of some selected leather industries located in Hagaribagh industrial zone Dhaka, Bangladesh. The analysis results of the raw effluents reveal that the effluents were yellowish-brown color, having basic pH, very high value of BOD5¬¬, COD, TDS, TSS, TS, and high concentrations of Cr, Na, SO42-, Cl- and other organic and inorganic constituents. The tannery effluents were treated with various doses of FeCl3 after settling and a subsequent filtration through sand-stone. The study observed that coagulant (FeCl3) 150 mg/L dose around neutral pH showed the best removal efficiency for major physico-chemical parameters. The analysis results of illustrate that the most of the physical and chemical parameters were found well below the prescribed permissible limits for effluent discharged. The study suggests that tannery effluents could be treated by a combined process consisting of settling, filtering and coagulating with FeCl3.

Keywords: characterization, effluent, tannery, treatment

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7035 The Spatial and Temporal Distribution of Ambient Benzene, Toluene, Ethylbenzene and Xylene Concentrations at an International Airport in South Africa

Authors: Ryan S. Johnson, Raeesa Moolla

Abstract:

Airports are known air pollution hotspots due to the variety of fuel driven activities that take place within the confines of them. As such, people working within airports are particularly vulnerable to exposure of hazardous air pollutants, including hundreds of aromatic hydrocarbons, and more specifically a group of compounds known as BTEX (viz. benzene, toluene, ethyl-benzene and xylenes). These compounds have been identified as being harmful to human and environmental health. Through the use of passive and active sampling methods, the spatial and temporal variability of benzene, toluene, ethyl-benzene and xylene concentrations within the international airport was investigated. Two sampling campaigns were conducted. In order to quantify the temporal variability of concentrations within the airport, an active sampling strategy using the Synspec Spectras Gas Chromatography 955 instrument was used. Furthermore, a passive sampling campaign, using Radiello Passive Samplers was used to quantify the spatial variability of these compounds. In addition, meteorological factors are known to affect the dispersal and dilution of pollution. Thus a Davis Pro-Weather 2 station was utilised in order to measure in situ weather parameters (viz. wind speed, wind direction and temperature). Results indicated that toluene varied on a daily, temporal scale considerably more than other concentrations. Toluene further exhibited a strong correlation with regards to the meteorological parameters, inferring that toluene was affected by these parameters to a greater degree than the other pollutants. The passive sampling campaign revealed BTEXtotal concentrations ranged between 12.95 – 124.04 µg m-3. From the results obtained it is clear that benzene, toluene, ethyl-benzene and xylene concentrations are heterogeneously spatially dispersed within the airport. Due to the slow wind speeds recorded over the passive sampling campaign (1.13 m s-1.), the hotspots were located close to the main concentration sources. The most significant hotspot was located over the main apron of the airport. It is recommended that further, extensive investigations into the seasonality of hazardous air pollutants at the airport is necessary in order for sound conclusions to be made about the temporal and spatial distribution of benzene, toluene, ethyl-benzene and xylene concentrations within the airport.

Keywords: airport, air pollution hotspot, BTEX concentrations, meteorology

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7034 UF as Pretreatment of RO for Tertiary Treatment of Biologically Treated Distillery Spentwash

Authors: Pinki Sharma, Himanshu Joshi

Abstract:

Distillery spentwash contains high chemical oxygen demand (COD), biological oxygen demand (BOD), color, total dissolved solids (TDS) and other contaminants even after biological treatment. The effluent can’t be discharged as such in the surface water bodies or land without further treatment. Reverse osmosis (RO) treatment plants have been installed in many of the distilleries at tertiary level. But at most of the places these plants are not properly working due to high concentration of organic matter and other contaminants in biologically treated spentwash. To make the membrane treatment proven and reliable technology, proper pre-treatment is mandatory. In the present study, ultra-filtration (UF) as pre-treatment of RO at tertiary stage was performed. Operating parameters namely initial pH (pHo: 2–10), trans-membrane pressure (TMP: 4-20 bars) and temperature (T: 15- 43°C) used for conducting experiments with UF system. Experiments were optimized at different operating parameters in terms of COD, color, TDS and TOC removal by using response surface methodology (RSM) with central composite design. The results showed that removal of COD, color and TDS by 62%, 93.5% and 75.5%, with UF, respectively at optimized conditions with increased permeate flux from 17.5 l/m2/h (RO) to 38 l/m2/h (UF-RO). The performance of the RO system was greatly improved both in term of pollutant removal as well as water recovery.

Keywords: bio-digested distillery spentwash, reverse osmosis, response surface methodology, ultra-filtration

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7033 Oral Toxicity of Low Doses of Fungicides, Propinebe, Propiconazole and Their Mixtures in the Male Rat

Authors: Mallem Leila, Aiche Mohamed Amine, Boulakoud Mohamed Salah

Abstract:

A number of chemical compounds are being used to protect agricultural crops from diseases. Residues of these chemicals lead to environmental pollution and pose some threat to non target organisms, human and animal. The aim of this study is to detect the toxicity of these fungicides and their mixtures in the fertility and biochemical’s parameters in the rat. The male of rats (28) were used, they were divided in four groups (7 rats of each group) and one group was used as control. Rats were dosed orally with propiconazole (60 mg/kg body weight/day), propinebe (100 mg/Kg body weight/day) and their mixture (50:50) for 4 weeks. Animals were observed for clinical toxicity. At the end of treatment period, animals of all groups were scarified and samples of different organs were fixed in the formol 10% for histopathological study, and blood was collected for hematological and biochemical’s analysis. The results indicated that the fungicide and their mixture of fungicides were toxic in the treated animals. The semen study showed a decrease in the count, mobility and speed of spermatozoa in all treated group especially those dosed with the mixture and Propiconazole, it was also a decrease in the weight of the testis and epidydimis in the treated group as compared with control. Remarquable histological changes were observed in the testis and epidydimis and liver in the group treated with mixture.

Keywords: fungicides, mixture, fertility, hematological, biochemical's parameters

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7032 Computational Fluid Dynamics (CFD) Calculations of the Wind Turbine with an Adjustable Working Surface

Authors: Zdzislaw Kaminski, Zbigniew Czyz, Krzysztof Skiba

Abstract:

This paper discusses the CFD simulation of a flow around a rotor of a Vertical Axis Wind Turbine. Numerical simulation, unlike experiments, enables us to validate project assumptions when it is designed and avoid a costly preparation of a model or a prototype for a bench test. CFD simulation enables us to compare characteristics of aerodynamic forces acting on rotor working surfaces and define operational parameters like torque or power generated by a turbine assembly. This research focused on the rotor with the blades capable of modifying their working surfaces, i.e. absorbing wind kinetic energy. The operation of this rotor is based on adjusting angular aperture α of the top and bottom parts of the blades mounted on an axis. If this angular aperture α increases, the working surface which absorbs wind kinetic energy also increases. The operation of turbines is characterized by parameters like the angular aperture of blades, power, torque, speed for a given wind speed. These parameters have an impact on the efficiency of assemblies. The distribution of forces acting on the working surfaces in our turbine changes according to the angular velocity of the rotor. Moreover, the resultant force from the force acting on an advancing blade and retreating blade should be as high as possible. This paper is part of the research to improve an efficiency of a rotor assembly. Therefore, using simulation, the courses of the above parameters were studied in three full rotations individually for each of the blades for three angular apertures of blade working surfaces, i.e. 30 °, 60 °, 90 °, at three wind speeds, i.e. 4 m / s, 6 m / s, 8 m / s and rotor speeds ranging from 100 to 500 rpm. Finally, there were created the characteristics of torque coefficients and power as a function of time for each blade separately and for the entire rotor. Accordingly, the correlation between the turbine rotor power as a function of wind speed for varied values of rotor rotational speed. By processing this data, the correlation between the power of the turbine rotor and its rotational speed for each of the angular aperture of the working surfaces was specified. Finally, the optimal values, i.e. of the highest output power for given wind speeds were read. The research results in receiving the basic characteristics of turbine rotor power as a function of wind speed for the three angular apertures of the blades. Given the nature of rotor operation, the growth in the output turbine can be estimated if angular aperture of the blades increases. The controlled adjustment of angle α enables a smooth adjustment of power generated by a turbine rotor. If wind speed is significant, this type of adjustment enables this output power to remain at the same level (by reducing angle α) with no risk of damaging a construction. This work has been financed by the Polish Ministry of Science and Higher Education.

Keywords: computational fluid dynamics, numerical analysis, renewable energy, wind turbine

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7031 Modeling and Optimization of a Microfluidic Electrochemical Cell for the Electro-Reduction of CO₂ to CH₃OH

Authors: Barzin Rajabloo, Martin Desilets

Abstract:

First, an electrochemical model for the reduction of CO₂ into CH₃OH is developed in which mass and charge transfer, reactions at the surface of the electrodes and fluid flow of the electrolyte are considered. This mathematical model is developed in COMSOL Multiphysics® where both secondary and tertiary current distribution interfaces are coupled to consider concentrations and potentials inside different parts of the cell. Constant reaction rates are assumed as the fitted parameters to minimize the error between experimental data and modeling results. The model is validated through a comparison with experimental data in terms of faradaic efficiency for production of CH₃OH, the current density in different applied cathode potentials as well as current density in different electrolyte flow rates. The comparison between model outputs and experimental measurements shows a good agreement. The model indicates the higher hydrogen evolution in comparison with CH₃OH production as well as mass transfer limitation caused by CO₂ concentration, which are consistent with findings in the literature. After validating the model, in the second part of the study, some design parameters of the cell, such as cathode geometry and catholyte/anolyte channel widths, are modified to reach better performance and higher faradaic efficiency of methanol production.

Keywords: carbon dioxide, electrochemical reduction, methanol, modeling

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7030 Optimized Parameters for Simultaneous Detection of Cd²⁺, Pb²⁺ and CO²⁺ Ions in Water Using Square Wave Voltammetry on the Unmodified Glassy Carbon Electrode

Authors: K. Sruthi, Sai Snehitha Yadavalli, Swathi Gosh Acharyya

Abstract:

Water is the most crucial element for sustaining life on earth. Increasing water pollution directly or indirectly leads to harmful effects on human life. Most of the heavy metal ions are harmful in their cationic form. These heavy metal ions are released by various activities like disposing of batteries, industrial wastes, automobile emissions, and soil contamination. Ions like (Pb, Co, Cd) are carcinogenic and show many harmful effects when consumed more than certain limits proposed by WHO. The simultaneous detection of the heavy metal ions (Pb, Co, Cd), which are highly toxic, is reported in this study. There are many analytical methods for quantifying, but electrochemical techniques are given high priority because of their sensitivity and ability to detect and recognize lower concentrations. Square wave voltammetry was preferred in electrochemical methods due to the absence of background currents which is interference. Square wave voltammetry was performed on GCE for the quantitative detection of ions. Three electrode system consisting of a glassy carbon electrode as the working electrode (3 mm diameter), Ag/Agcl electrode as the reference electrode, and a platinum wire as the counter electrode was chosen for experimentation. The mechanism of detection was done by optimizing the experimental parameters, namely pH, scan rate, and temperature. Under the optimized conditions, square wave voltammetry was performed for simultaneous detection. Scan rates were varied from 5 mV/s to 100 mV/s and found that at 25 mV/s all the three ions were detected simultaneously with proper peaks at particular stripping potential. The variation of pH from 3 to 8 was done where the optimized pH was taken as pH 5 which holds good for three ions. There was a decreasing trend at starting because of hydrogen gas evolution, and after pH 5 again there was a decreasing trend that is because of hydroxide formation on the surface of the working electrode (GCE). The temperature variation from 25˚C to 45˚C was done where the optimum temperature concerning three ions was taken as 35˚C. Deposition and stripping potentials were given as +1.5 V and -1.5 V, and the resting time of 150 seconds was given. Three ions were detected at stripping potentials of Cd²⁺ at -0.84 V, Pb²⁺ at -0.54 V, and Co²⁺ at -0.44 V. The parameters of detection were optimized on a glassy carbon electrode for simultaneous detection of the ions at lower concentrations by square wave voltammetry.

Keywords: cadmium, cobalt, lead, glassy carbon electrode, square wave anodic stripping voltammetry

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7029 Numerical Solution of Manning's Equation in Rectangular Channels

Authors: Abdulrahman Abdulrahman

Abstract:

When the Manning equation is used, a unique value of normal depth in the uniform flow exists for a given channel geometry, discharge, roughness, and slope. Depending on the value of normal depth relative to the critical depth, the flow type (supercritical or subcritical) for a given characteristic of channel conditions is determined whether or not flow is uniform. There is no general solution of Manning's equation for determining the flow depth for a given flow rate, because the area of cross section and the hydraulic radius produce a complicated function of depth. The familiar solution of normal depth for a rectangular channel involves 1) a trial-and-error solution; 2) constructing a non-dimensional graph; 3) preparing tables involving non-dimensional parameters. Author in this paper has derived semi-analytical solution to Manning's equation for determining the flow depth given the flow rate in rectangular open channel. The solution was derived by expressing Manning's equation in non-dimensional form, then expanding this form using Maclaurin's series. In order to simplify the solution, terms containing power up to 4 have been considered. The resulted equation is a quartic equation with a standard form, where its solution was obtained by resolving this into two quadratic factors. The proposed solution for Manning's equation is valid over a large range of parameters, and its maximum error is within -1.586%.

Keywords: channel design, civil engineering, hydraulic engineering, open channel flow, Manning's equation, normal depth, uniform flow

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7028 On the Role of Cutting Conditions on Surface Roughness in High-Speed Thread Milling of Brass C3600

Authors: Amir Mahyar Khorasani, Ian Gibson, Moshe Goldberg, Mohammad Masoud Movahedi, Guy Littlefair

Abstract:

One of the important factors in manufacturing processes especially machining operations is surface quality. Improving this parameter results in improving fatigue strength, corrosion resistance, creep life and surface friction. The reliability and clearance of removable joints such as thread and nuts are highly related to the surface roughness. In this work, the effect of different cutting parameters such as cutting fluid pressure, feed rate and cutting speed on the surface quality of the crest of thread in the high-speed milling of Brass C3600 have been determined. Two popular neural networks containing MLP and RBF coupling with Taguchi L32 have been used to model surface roughness which was shown to be highly adept for such tasks. The contribution of this work is modelling surface roughness on the crest of the thread by using precise profilometer with nanoscale resolution. Experimental tests have been carried out for validation and approved suitable accuracy of the proposed model. Also analysing the interaction of parameters two by two showed that the most effective cutting parameter on the surface value is feed rate followed by cutting speed and cutting fluid pressure.

Keywords: artificial neural networks, cutting conditions, high-speed machining, surface roughness, thread milling

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7027 Effect of Humic Substance on Ex-Vitro Propagation of Saffron (Crocus Sativus L.)

Authors: Abdelghani Tahiri, Youssef Karra, Naima Ait Aabd, Abdelaziz Mimouni

Abstract:

Saffron (Crocus sativus L.), the most expensive spice in the world derived from the stigmas, is an autumn-flowering and sterile triploid (2n=3x=24) geophyte species that belong to the Iridaceae family. This plant species is mainly propagated vegetatively through the formation of daughter corms from the mother one. Low multiplication rates of daughter corms under natural conditions, along with fungal contamination, significantly reduce the productivity and quality of saffron corms. The development of efficient and sustainable strategies for rapid and large-scale production of selected cultivars of saffron will be desired. For this, the main objective of this work is to improve the vegetative propagation of saffron under ex-vitro conditions. Preliminary results of the influence of increasing doses of humic substances (HS) on the growth and multiplication of corms under greenhouse conditions are evaluated. The obtained data shows that the effect of HS depends on the concentration used and the mode of application. Indeed, the application through irrigation has increased the number of shoots and corms, but it has reduced other parameters. On the other hand, the temporary treatment has improved all observed parameters except for the number of shoots and corms. Results obtained in this work suggest that it is possible to improve the propagation of saffron corms under greenhouse conditions.

Keywords: saffron, Crocus sativus L., corm, humic substances

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7026 Investigation of the Mechanical and Thermal Properties of a Silver Oxalate Nanoporous Structured Sintered Joint for Micro-joining in Relation to the Sintering Process Parameters

Authors: L. Vivet, L. Benabou, O. Simon

Abstract:

With highly demanding applications in the field of power electronics, there is an increasing need to have interconnection materials with properties that can ensure both good mechanical assembly and high thermal/electrical conductivities. So far, lead-free solders have been considered an attractive solution, but recently, sintered joints based on nano-silver paste have been used for die attach and have proved to be a promising solution offering increased performances in high-temperature applications. In this work, the main parameters of the bonding process using silver oxalates are studied, i.e., the heating rate and the bonding pressure mainly. Their effects on both the mechanical and thermal properties of the sintered layer are evaluated following an experimental design. Pairs of copper substrates with gold metallization are assembled through the sintering process to realize the samples that are tested using a micro-traction machine. In addition, the obtained joints are examined through microscopy to identify the important microstructural features in relation to the measured properties. The formation of an intermetallic compound at the junction between the sintered silver layer and the gold metallization deposited on copper is also analyzed. Microscopy analysis exhibits a nanoporous structure of the sintered material. It is found that higher temperature and bonding pressure result in higher densification of the sintered material, with higher thermal conductivity of the joint but less mechanical flexibility to accommodate the thermo-mechanical stresses arising during service. The experimental design allows hence the determination of the optimal process parameters to reach sufficient thermal/mechanical properties for a given application. It is also found that the interphase formed between silver and gold metallization is the location where the fracture occurred after the mechanical testing, suggesting that the inter-diffusion mechanism between the different elements of the assembly leads to the formation of a relatively brittle compound.

Keywords: nanoporous structure, silver oxalate, sintering, mechanical strength, thermal conductivity, microelectronic packaging

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7025 Treatment of Municipal Wastewater by Means of Uv-Assisted Irradiation Technologies: Fouling Studies and Optimization of Operational Parameters

Authors: Tooba Aslam, Efthalia Chatzisymeon

Abstract:

UV-assisted irradiation technologies are well-established for water and wastewater treatment. UVC treatments are widely used at large-scale, while UVA irradiation has more often been applied in combination with a catalyst (e.g. TiO₂ or FeSO₄) in smaller-scale systems. A technical issue of these systems is the formation of fouling on the quartz sleeves that houses the lamps. This fouling can prevent complete irradiation, therefore reducing the efficiency of the process. This paper investigates the effects of operational parameters, such as the type of wastewater, irradiation source, H₂O₂ addition, and water pH on fouling formation and, ultimately, the treatment of municipal wastewater. Batch experiments have been performed at lab-scale while monitoring water quality parameters including: COD, TS, TSS, TDS, temperature, pH, hardness, alkalinity, turbidity, TOC, UV transmission, UV₂₅₄ absorbance, and metal concentrations. The residence time of the wastewater in the reactor was 5 days in order to observe any fouling formation on the quartz surface. Over this period, it was observed that chemical oxygen demand (COD) decreased by 30% and 59% during photolysis (Ultraviolet A) and photo-catalysis (UVA/Fe/H₂O₂), respectively. Higher fouling formation was observed with iron-rich and phosphorous-rich wastewater. The highest rate of fouling was developed with phosphorous-rich wastewater, followed by the iron-rich wastewater. Photo-catalysis (UVA/Fe/H₂O₂) had better removal efficiency than photolysis (UVA). This was attributed to the Photo-Fenton reaction, which was initiated under these operational conditions. Scanning electron microscope (SEM) measurements of fouling formed on the quartz sleeves showed that particles vary in size, shape, and structure; some have more distinct structures and are generally larger and have less compact structure than the others. Energy-dispersive X-ray spectroscopy (EDX) results showed that the major metals present in the fouling cake were iron, phosphorous, and calcium. In conclusion, iron-rich wastewaters are more suitable for UV-assisted treatment since fouling formation on quartz sleeves can be minimized by the formation of oxidizing agents during treatment, such as hydroxyl radicals.

Keywords: advanced oxidation processes, photo-fenton treatment, photo-catalysis, wastewater treatment

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7024 Design and Optimization for a Compliant Gripper with Force Regulation Mechanism

Authors: Nhat Linh Ho, Thanh-Phong Dao, Shyh-Chour Huang, Hieu Giang Le

Abstract:

This paper presents a design and optimization for a compliant gripper. The gripper is constructed based on the concept of compliant mechanism with flexure hinge. A passive force regulation mechanism is presented to control the grasping force a micro-sized object instead of using a sensor force. The force regulation mechanism is designed using the planar springs. The gripper is expected to obtain a large range of displacement to handle various sized objects. First of all, the statics and dynamics of the gripper are investigated by using the finite element analysis in ANSYS software. And then, the design parameters of the gripper are optimized via Taguchi method. An orthogonal array L9 is used to establish an experimental matrix. Subsequently, the signal to noise ratio is analyzed to find the optimal solution. Finally, the response surface methodology is employed to model the relationship between the design parameters and the output displacement of the gripper. The design of experiment method is then used to analyze the sensitivity so as to determine the effect of each parameter on the displacement. The results showed that the compliant gripper can move with a large displacement of 213.51 mm and the force regulation mechanism is expected to be used for high precision positioning systems.

Keywords: flexure hinge, compliant mechanism, compliant gripper, force regulation mechanism, Taguchi method, response surface methodology, design of experiment

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7023 Reliability of Using Standard Penetration Test (SPT) in Evaluation of Soil Properties

Authors: Hossein Alimohammadi, Mohsen Amirmojahedi, Mehrdad Rowhani

Abstract:

Soil properties are used by geotechnical engineers to evaluate and analyze site conditions for designing purposes. Although basic soil classification tests are easy to perform and provide useful information to determine the properties of soils, it may take time to get the result and add some costs to the projects. Standard Penetration Test (SPT) provides an opportunity to evaluate soil parameters without performing laboratory tests. In addition to its simplicity and cheapness, the results become available immediately. This research provides a guideline on the application of the SPT test method, reliability of adapting the SPT test results in evaluating soil physical and mechanical properties such as Atterberg limits, shear strength, and compressive strength compressibility parameters. A total of 70 boreholes were investigated in this study by taking soil samples between depths of 1.2 to 15.25 meters. The project site was located in Morrow County, Ohio. A regression-based formula was proposed based on Tobit regression with a stepwise variable selection analysis conducted between SPT and other typical soil properties obtained from soil tests. The results of the research illustrated that the shear strength and physical properties of the soil affect the SPT number. The proposed correlation can help engineers to use SPT test results in their design with higher accuracy.

Keywords: standard penetration test, soil properties, soil classification, regression method

Procedia PDF Downloads 188
7022 Research on the Two-Way Sound Absorption Performance of Multilayer Material

Authors: Yang Song, Xiaojun Qiu

Abstract:

Multilayer materials are applied to much acoustics area. Multilayer porous materials are dominant in room absorber. Multilayer viscoelastic materials are the basic parts in underwater absorption coating. In most cases, the one-way sound absorption performance of multilayer material is concentrated according to the sound source site. But the two-way sound absorption performance is also necessary to be known in some special cases which sound is produced in both sides of the material and the both sides especially might contact with different media. In this article, this kind of case was research. The multilayer material was composed of viscoelastic layer and steel plate and the porous layer. The two sides of multilayer material contact with water and air, respectively. A theory model was given to describe the sound propagation and impedance in multilayer absorption material. The two-way sound absorption properties of several multilayer materials were calculated whose two sides all contacted with different media. The calculated results showed that the difference of two-way sound absorption coefficients is obvious. The frequency, the relation of layers thickness and parameters of multilayer materials all have an influence on the two-way sound absorption coefficients. But the degrees of influence are varied. All these simulation results were analyzed in the article. It was obtained that two-way sound absorption at different frequencies can be promoted by optimizing the configuration parameters. This work will improve the performance of underwater sound absorption coating which can absorb incident sound from the water and reduce the noise radiation from inside space.

Keywords: different media, multilayer material, sound absorption coating, two-way sound absorption

Procedia PDF Downloads 542
7021 Deep Reinforcement Learning Model Using Parameterised Quantum Circuits

Authors: Lokes Parvatha Kumaran S., Sakthi Jay Mahenthar C., Sathyaprakash P., Jayakumar V., Shobanadevi A.

Abstract:

With the evolution of technology, the need to solve complex computational problems like machine learning and deep learning has shot up. But even the most powerful classical supercomputers find it difficult to execute these tasks. With the recent development of quantum computing, researchers and tech-giants strive for new quantum circuits for machine learning tasks, as present works on Quantum Machine Learning (QML) ensure less memory consumption and reduced model parameters. But it is strenuous to simulate classical deep learning models on existing quantum computing platforms due to the inflexibility of deep quantum circuits. As a consequence, it is essential to design viable quantum algorithms for QML for noisy intermediate-scale quantum (NISQ) devices. The proposed work aims to explore Variational Quantum Circuits (VQC) for Deep Reinforcement Learning by remodeling the experience replay and target network into a representation of VQC. In addition, to reduce the number of model parameters, quantum information encoding schemes are used to achieve better results than the classical neural networks. VQCs are employed to approximate the deep Q-value function for decision-making and policy-selection reinforcement learning with experience replay and the target network.

Keywords: quantum computing, quantum machine learning, variational quantum circuit, deep reinforcement learning, quantum information encoding scheme

Procedia PDF Downloads 134
7020 Effect of Infill’s in Influencing the Dynamic Responses of Multistoried Structures

Authors: Rahmathulla Noufal E.

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Investigating the dynamic responses of high rise structures under the effect of siesmic ground motion is extremely important for the proper analysis and design of multitoried structures. Since the presence of infilled walls strongly influences the behaviour of frame systems in multistoried buildings, there is an increased need for developing guidelines for the analysis and design of infilled frames under the effect of dynamic loads for safe and proper design of buildings. In this manuscript, we evaluate the natural frequencies and natural periods of single bay single storey frames considering the effect of infill walls by using the Eigen value analysis and validating with SAP 2000 (free vibration analysis). Various parameters obtained from the diagonal strut model followed for the free vibration analysis is then compared with the Finite Element model, where infill is modeled as shell elements (four noded). We also evaluated the effect of various parameters on the natural periods of vibration obtained by free vibration analysis in SAP 2000 comparing them with those obtained by the empirical expressions presented in I.S. 1893(Part I)-2002.

Keywords: infilled frame, eigen value analysis, free vibration analysis, diagonal strut model, finite element model, SAP 2000, natural period

Procedia PDF Downloads 330
7019 Detecting Venomous Files in IDS Using an Approach Based on Data Mining Algorithm

Authors: Sukhleen Kaur

Abstract:

In security groundwork, Intrusion Detection System (IDS) has become an important component. The IDS has received increasing attention in recent years. IDS is one of the effective way to detect different kinds of attacks and malicious codes in a network and help us to secure the network. Data mining techniques can be implemented to IDS, which analyses the large amount of data and gives better results. Data mining can contribute to improving intrusion detection by adding a level of focus to anomaly detection. So far the study has been carried out on finding the attacks but this paper detects the malicious files. Some intruders do not attack directly, but they hide some harmful code inside the files or may corrupt those file and attack the system. These files are detected according to some defined parameters which will form two lists of files as normal files and harmful files. After that data mining will be performed. In this paper a hybrid classifier has been used via Naive Bayes and Ripper classification methods. The results show how the uploaded file in the database will be tested against the parameters and then it is characterised as either normal or harmful file and after that the mining is performed. Moreover, when a user tries to mine on harmful file it will generate an exception that mining cannot be made on corrupted or harmful files.

Keywords: data mining, association, classification, clustering, decision tree, intrusion detection system, misuse detection, anomaly detection, naive Bayes, ripper

Procedia PDF Downloads 414
7018 Chebyshev Collocation Method for Solving Heat Transfer Analysis for Squeezing Flow of Nanofluid in Parallel Disks

Authors: Mustapha Rilwan Adewale, Salau Ayobami Muhammed

Abstract:

This study focuses on the heat transfer analysis of magneto-hydrodynamics (MHD) squeezing flow between parallel disks, considering a viscous incompressible fluid. The upper disk exhibits both upward and downward motion, while the lower disk remains stationary but permeable. By employing similarity transformations, a system of nonlinear ordinary differential equations is derived to describe the flow behavior. To solve this system, a numerical approach, namely the Chebyshev collocation method, is utilized. The study investigates the influence of flow parameters and compares the obtained results with existing literature. The significance of this research lies in understanding the heat transfer characteristics of MHD squeezing flow, which has practical implications in various engineering and industrial applications. By employing the similarity transformations, the complex governing equations are simplified into a system of nonlinear ordinary differential equations, facilitating the analysis of the flow behavior. To obtain numerical solutions for the system, the Chebyshev collocation method is implemented. This approach provides accurate approximations for the nonlinear equations, enabling efficient computations of the heat transfer properties. The obtained results are compared with existing literature, establishing the validity and consistency of the numerical approach. The study's major findings shed light on the influence of flow parameters on the heat transfer characteristics of the squeezing flow. The analysis reveals the impact of parameters such as magnetic field strength, disk motion amplitude, fluid viscosity on the heat transfer rate between the disks, the squeeze number(S), suction/injection parameter(A), Hartman number(M), Prandtl number(Pr), modified Eckert number(Ec), and the dimensionless length(δ). These findings contribute to a comprehensive understanding of the system's behavior and provide insights for optimizing heat transfer processes in similar configurations. In conclusion, this study presents a thorough heat transfer analysis of magneto-hydrodynamics squeezing flow between parallel disks. The numerical solutions obtained through the Chebyshev collocation method demonstrate the feasibility and accuracy of the approach. The investigation of flow parameters highlights their influence on heat transfer, contributing to the existing knowledge in this field. The agreement of the results with previous literature further strengthens the reliability of the findings. These outcomes have practical implications for engineering applications and pave the way for further research in related areas.

Keywords: squeezing flow, magneto-hydro-dynamics (MHD), chebyshev collocation method(CCA), parallel manifolds, finite difference method (FDM)

Procedia PDF Downloads 75
7017 Comparison between the Quadratic and the Cubic Linked Interpolation on the Mindlin Plate Four-Node Quadrilateral Finite Elements

Authors: Dragan Ribarić

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We employ the so-called problem-dependent linked interpolation concept to develop two cubic 4-node quadrilateral Mindlin plate finite elements with 12 external degrees of freedom. In the problem-independent linked interpolation, the interpolation functions are independent of any problem material parameters and the rotation fields are not expressed in terms of the nodal displacement parameters. On the contrary, in the problem-dependent linked interpolation, the interpolation functions depend on the material parameters and the rotation fields are expressed in terms of the nodal displacement parameters. Two cubic 4-node quadrilateral plate elements are presented, named Q4-U3 and Q4-U3R5. The first one is modelled with one displacement and two rotation degrees of freedom in every of the four element nodes and the second element has five additional internal degrees of freedom to get polynomial completeness of the cubic form and which can be statically condensed within the element. Both elements are able to pass the constant-bending patch test exactly as well as the non-zero constant-shear patch test on the oriented regular mesh geometry in the case of cylindrical bending. In any mesh shape, the elements have the correct rank and only the three eigenvalues, corresponding to the solid body motions are zero. There are no additional spurious zero modes responsible for instability of the finite element models. In comparison with the problem-independent cubic linked interpolation implemented in Q9-U3, the nine-node plate element, significantly less degrees of freedom are employed in the model while retaining the interpolation conformity between adjacent elements. The presented elements are also compared to the existing problem-independent quadratic linked-interpolation element Q4-U2 and to the other known elements that also use the quadratic or the cubic linked interpolation, by testing them on several benchmark examples. Simple functional upgrading from the quadratic to the cubic linked interpolation, implemented in Q4-U3 element, showed no significant improvement compared to the quadratic linked form of the Q4-U2 element. Only when the additional bubble terms are incorporated in the displacement and rotation function fields, which complete the full cubic linked interpolation form, qualitative improvement is fulfilled in the Q4-U3R5 element. Nevertheless, the locking problem exists even for the both presented elements, like in all pure displacement elements when applied to very thin plates modelled by coarse meshes. But good and even slightly better performance can be noticed for the Q4-U3R5 element when compared with elements from the literature, if the model meshes are moderately dense and the plate thickness not extremely thin. In some cases, it is comparable to or even better than Q9-U3 element which has as many as 12 more external degrees of freedom. A significant improvement can be noticed in particular when modeling very skew plates and models with singularities in the stress fields as well as circular plates with distorted meshes.

Keywords: Mindlin plate theory, problem-independent linked interpolation, problem-dependent interpolation, quadrilateral displacement-based plate finite elements

Procedia PDF Downloads 312
7016 Effect of Different Processing Methods on the Proximate, Functional, Sensory, and Nutritional Properties of Weaning Foods Formulated from Maize (Zea mays) and Soybean (Glycine max) Flour Blends

Authors: C. O. Agu, C. C. Okafor

Abstract:

Maize and soybean flours were produced using different methods of processing which include fermentation (FWF), roasting (RWF) and malting (MWF). Products from the different methods were mixed in the ratio 60:40 maize/soybean, respectively. These composites mixed with other ingredients such as sugar, vegetable oil, vanilla flavour and vitamin mix were analyzed for proximate composition, physical/functional, sensory and nutritional properties. The results for the protein content ranged between 6.25% and 16.65% with sample RWF having the highest value. Crude fibre values ranged from 3.72 to 10.0%, carbohydrate from 58.98% to 64.2%, ash from 1.27 to 2.45%. Physical and functional properties such as bulk density, wettability, gelation capacity have values between 0.74 and 0.76g/ml, 20.33 and 46.33 min and 0.73 to 0.93g/ml, respectively. On the sensory quality colour, flavour, taste, texture and general acceptability were determined. In terms of colour and flavour there was no significant difference (P < 0.05) while the values for taste ranged between 4.89 and 7.1 l, texture 5.50 to 8.38 and general acceptability 6.09 and 7.89. Nutritionally there is no significant difference (P < 0.05) between sample RWF and the control in all parameters considered. Samples FWF and MWF showed significantly (P < 0.5) lower values in all parameters determined. In the light of the above findings, roasting method is highly recommend in the production of weaning foods.

Keywords: fermentation, malting, ratio, roasting, wettability

Procedia PDF Downloads 304
7015 Modeling of Anisotropic Hardening Based on Crystal Plasticity Theory and Virtual Experiments

Authors: Bekim Berisha, Sebastian Hirsiger, Pavel Hora

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Advanced material models involving several sets of model parameters require a big experimental effort. As models are getting more and more complex like e.g. the so called “Homogeneous Anisotropic Hardening - HAH” model for description of the yielding behavior in the 2D/3D stress space, the number and complexity of the required experiments are also increasing continuously. In the context of sheet metal forming, these requirements are even more pronounced, because of the anisotropic behavior or sheet materials. In addition, some of the experiments are very difficult to perform e.g. the plane stress biaxial compression test. Accordingly, tensile tests in at least three directions, biaxial tests and tension-compression or shear-reverse shear experiments are performed to determine the parameters of the macroscopic models. Therefore, determination of the macroscopic model parameters based on virtual experiments is a very promising strategy to overcome these difficulties. For this purpose, in the framework of multiscale material modeling, a dislocation density based crystal plasticity model in combination with a FFT-based spectral solver is applied to perform virtual experiments. Modeling of the plastic behavior of metals based on crystal plasticity theory is a well-established methodology. However, in general, the computation time is very high and therefore, the computations are restricted to simplified microstructures as well as simple polycrystal models. In this study, a dislocation density based crystal plasticity model – including an implementation of the backstress – is used in a spectral solver framework to generate virtual experiments for three deep drawing materials, DC05-steel, AA6111-T4 and AA4045 aluminum alloys. For this purpose, uniaxial as well as multiaxial loading cases, including various pre-strain histories, has been computed and validated with real experiments. These investigations showed that crystal plasticity modeling in the framework of Representative Volume Elements (RVEs) can be used to replace most of the expensive real experiments. Further, model parameters of advanced macroscopic models like the HAH model can be determined from virtual experiments, even for multiaxial deformation histories. It was also found that crystal plasticity modeling can be used to model anisotropic hardening more accurately by considering the backstress, similar to well-established macroscopic kinematic hardening models. It can be concluded that an efficient coupling of crystal plasticity models and the spectral solver leads to a significant reduction of the amount of real experiments needed to calibrate macroscopic models. This advantage leads also to a significant reduction of computational effort needed for the optimization of metal forming process. Further, due to the time efficient spectral solver used in the computation of the RVE models, detailed modeling of the microstructure are possible.

Keywords: anisotropic hardening, crystal plasticity, micro structure, spectral solver

Procedia PDF Downloads 315
7014 Response of Onion to FTM and Inorganic Fertilizers Application on Growth, Yield and Nutrient Uptake in Lateritic Soil of Konkan

Authors: Rupali Thorat, S. B. Dodake, V. N. Palsande, S. D. Patil

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A field experiment was conducted to study the “Response of onion to FYM and inorganic fertilizers application on growth, yield and nutrient uptake in lateritic soil of Konkan” at the farm of Pangari block of Irrigation of Scheme, Central Experimentation Station, Wakawali during Rabi 2009-10. There were 12 treatment combinations, comprising of 3 levels of NPK fertilizers (C1 ,C2-125 kg N, 62.5 kg P205 and 62.5 kg K20 ha-1 and C3-150 kg N, 75 kg P205 and 75 kg K20 ha-1) and 4 levels of FYM (F1-10 t FYM ha-1, F2 - 15 t FYM ha-1, F3-20 t FYM ha-1, F4-25 t FYM ha-1) replicated thrice using Factorial Randomized Block Design. The observations on plant height, number of leaves, girth of plant, polar and equatorial diameter of bulb as well as dry matter yield, onion bulb yield recorded during the course of field study were subjected to statistical analysis. Similarly nutrient content and uptake, quality parameters of bulb and soil properties were also determined and their data were also analyzed statistically. It is revealed from the study that the growth attributes, dry matter yield, onion bulb yield, nutrient content, nutrient uptake, quality parameters were improved significantly due to application of NPK @ 150:75:75 kg ha-1 along with FYM @ 20 t ha-1(C3F3). Application of NPK @ 150:75:75 kg ha-1 along with FYM @ 20 t ha-1 (C3F3) registered highest onion bulb yield (t ha-1). The quality of onion as well as availability of N, P, K, Fe, Mn, Zn and Cu in the soil was improved due to application of NPK @ 150:75:75 kg ha-1 and FYM @ 20 t ha-1.

Keywords: onion, FYM, yield, nutrient uptake and fertilizer

Procedia PDF Downloads 486
7013 Multivariate Analytical Insights into Spatial and Temporal Variation in Water Quality of a Major Drinking Water Reservoir

Authors: Azadeh Golshan, Craig Evans, Phillip Geary, Abigail Morrow, Zoe Rogers, Marcel Maeder

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22 physicochemical variables have been determined in water samples collected weekly from January to December in 2013 from three sampling stations located within a major drinking water reservoir. Classical Multivariate Curve Resolution Alternating Least Squares (MCR-ALS) analysis was used to investigate the environmental factors associated with the physico-chemical variability of the water samples at each of the sampling stations. Matrix augmentation MCR-ALS (MA-MCR-ALS) was also applied, and the two sets of results were compared for interpretative clarity. Links between these factors, reservoir inflows and catchment land-uses were investigated and interpreted in relation to chemical composition of the water and their resolved geographical distribution profiles. The results suggested that the major factors affecting reservoir water quality were those associated with agricultural runoff, with evidence of influence on algal photosynthesis within the water column. Water quality variability within the reservoir was also found to be strongly linked to physical parameters such as water temperature and the occurrence of thermal stratification. The two methods applied (MCR-ALS and MA-MCR-ALS) led to similar conclusions; however, MA-MCR-ALS appeared to provide results more amenable to interpretation of temporal and geological variation than those obtained through classical MCR-ALS.

Keywords: drinking water reservoir, multivariate analysis, physico-chemical parameters, water quality

Procedia PDF Downloads 291
7012 Theoretical Study of Structural and Electronic Properties of Matlockite CaFX (X = I and Br) Compounds

Authors: Meriem Harmel, Houari Khachai

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The full potential linearized augmented plane wave (FP-LAPW)method within density functional theory is applied to study, for the first time, the structural and electronic properties of CaFI and to compare them with CaFCl and CaFBr, all compounds belonging to the tetragonal PbFCl structure group with space group P4/nmm. We used the generalized gradient approximation (GGA) based on exchange–correlation energy optimization to calculate the total energy and also the Engel– Vosko GGA formalism, which optimizes the corresponding potential for band structure calculations. Ground state properties such as the lattice parameters, c/a ratio, bulk modulus, pressure derivative of the bulk modulus and cohesive energy are calculated, as well as the optimized internal parameters, by relaxing the atomic position in the force directions. The variations of the calculated interatomic distances and angles between different atomic bonds are discussed. CaFCl was found to have a direct band gap at whereas CaFBr and BaFI have indirect band gaps. From these computed bands, all three materials are found to be insulators having band gaps of 6.28, 5.46, and 4.50 eV, respectively. We also calculated the valence charge density and the total density of states at equilibrium volume for each compound. The results are in reasonable agreement with the available experimental data.

Keywords: DFT, matlockite, structural properties, electronic structure

Procedia PDF Downloads 324