Search results for: microstructure properties

Authors: Jacob Green, Cecilia Cabrera, Maximilian Jakobs, Andrea Dimitracopoulos, Mark van der Wilk, Ryan Greenhalgh

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Predicting drug properties is key in drug discovery to enable de-risking of assets before expensive clinical trials and to find highly active compounds faster. Interest from the machine learning community has led to the release of a variety of benchmark datasets and proposed methods. However, it remains unclear for practitioners which method or approach is most suitable, as different papers benchmark on different datasets and methods, leading to varying conclusions that are not easily compared. Our large-scale empirical study links together numerous earlier works on different datasets and methods, thus offering a comprehensive overview of the existing property classes, datasets, and their interactions with different methods. We emphasise the importance of uncertainty quantification and the time and, therefore, cost of applying these methods in the drug development decision-making cycle. To the best of the author's knowledge, it has been observed that the optimal approach varies depending on the dataset and that engineered features with classical machine learning methods often outperform deep learning. Specifically, QSAR datasets are typically best analysed with classical methods such as Gaussian Processes, while ADMET datasets are sometimes better described by Trees or deep learning methods such as Graph Neural Networks or language models. Our work highlights that practitioners do not yet have a straightforward, black-box procedure to rely on and sets a precedent for creating practitioner-relevant benchmarks. Deep learning approaches must be proven on these benchmarks to become the practical method of choice in drug property prediction.

Keywords: activity (QSAR), ADMET, classical methods, drug property prediction, empirical study, machine learning

Procedia PDF Downloads 81

Authors: Ginevra Addis

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The possibility of reproducing physical artifacts in a digital format is one of the opportunities offered by the technological advancements in information and communication most frequently promoted by museums. Indeed, the study and conservation of our cultural heritage have seen significant advancement due to the three-dimensional acquisition and modeling technology. A variety of laser scanning systems has been developed, based either on optical triangulation or on time-of-flight measurement, capable of producing digital 3D images of complex structures with high resolution and accuracy. It is necessary, however, to explore the challenges and opportunities that this practice brings within museums. The purpose of this paper is to understand what change is introduced by digital techniques in those museums that are hosting digital masterpieces. The methodology used will investigate three distinguished Italian exhibitions, related to the territory of Milan, trying to analyze the following issues about museum practices: 1) how digitizing art masterpieces increases the number of visitors; 2) what the need that calls for the digitization of artworks; 3) which techniques are most used; 4) what the setting is; 5) the consequences of a non-publication of hard copies of catalogues; 6) envision of these practices in the future. Findings will show how interconnection plays an important role in rebuilding a collection spread all over the world. Secondly how digital artwork duplication and extension of reality entail new forms of accessibility. Thirdly, that collection and preservation through digitization of images have both a social and educational mission. Fourthly, that convergence of the properties of different media (such as web, radio) is key to encourage people to get actively involved in digital exhibitions. The present analysis will suggest further research that should create museum models and interaction spaces that act as catalysts for innovation.

Keywords: digital masterpieces, education, interconnection, Italian museums, preservation

Procedia PDF Downloads 175

Authors: Roghaieh Parvizsedghy, Seyed Mojtaba Sadrameli

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Diminishing oil reserves, deteriorating health standards because of greenhouse gas emissions and associated environmental impacts have emerged biofuel production. Vegetable oils are proved to be valuable feedstock in these growing industries as they are renewable and potentially inexhaustible sources. Thermal Cracking of vegetable oils (triglycerides) leads to production of biofuels which are similar to fossil fuels in terms of composition but their combustion and physical properties have limits. Acrolein (very poisonous gas) and water production during cracking of triglycerides occurs because of presence of glycerin in their molecular structure. Transesterification of vegetable oil is a method to extract glycerol from triglycerides structure and produce methyl ester. In this study, castor methyl ester was used for thermal cracking in order to survey the efficiency of this method to produce bio-gasoline and bio-diesel. Thus, several experiments were designed by means of central composite method. Statistical studies showed that two reaction parameters, namely cracking temperature and feed flowrate, affect products yield significantly. At the optimized conditions (480 °C and 29 g/h) for maximum bio-gasoline production, 88.6% bio-oil was achieved which was distilled and separated as bio-gasoline (28%) and bio-diesel (48.2%). Bio-gasoline exposed a high octane number and combustion heat. Distillation curve and Reid vapor pressure of bio-gasoline fell in the criteria of standard gasoline (class AA) by ASTM D4814. Bio-diesel was compatible with standard diesel by ASTM D975. Water production was negligible and no evidence of acrolein production was distinguished. Therefore, thermal cracking of castor methyl ester could be used as a method to produce valuable biofuels.

Keywords: bio-diesel, bio-gasoline, castor methyl ester, thermal cracking, transesterification

Procedia PDF Downloads 240

Authors: D. A. S. Gamage, B. F. A. Basnayake, W.A.J.M. De Costa

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Rice is the staple food of Sri Lankans thus; rice cultivation is the major agricultural activity of the country. The application of inorganic fertilizer has become a burden to the country. The excessive application of organic and inorganic fertilizers can potentially lead to deterioration of the quality of water. In mixing both urea and rice husk charcoal and rice straw compost in soils causes a slow release of nitrogen fertilizer, thus reducing the cost of importations of nitrogen based fertilizers per unit area of cultivation. Objective of this study was to evaluate rice husk charcoal coated urea as a slow releasing fertilizer and compare the total N,P, K, organic matter in soil and yield of rice production. Five treatments were used for twenty pots (pot size 30 cm diameter and 45 cm height) each replicated four times as: inorganic fertilizer only (Urea, TSP and MOP) (Treatment 1); rice husk charcoal coated urea, TSP and MOP (Treatment 2); inorganic fertilizer (Urea, TSP and MOP) with rice straw compost only (Treatment 3); rice husk charcoal urea, TSP and MOP with rice straw compost (Treatment 4); and no fertilizer as the control (Treatment 5). Rice grain yield was significantly higher in treatment 4 where rice husk charcoal coated urea, TSP and MOP with rice straw compost. The lowest yield was observed in control (treatment 5). The lower the value of the nitrogen to phosphorous ratio in soil, it indicates higher uptake of phosphorous. Charcoal can be used as a soil amendment and organic fertilizer, but adjustment of pH was required at high application rates. K content of soil of treatment 3 and 4 were the highest with compared to the treatment 1. Rice husk charcoal coated urea can potentially be used as a slow releasing nitrogen fertilizer.

Keywords: charcoal, rice husk, nitrogen to phosphorous ratio, soil amendment

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Authors: F. Yılmaz, Y. Saylan, A. Derazshamshir, S. Atay, A. Denizli

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Quartz crystal microbalance (QCM), high-resolution mass-sensing technique, measures changes in mass on oscillating quartz crystal surface by measuring changes in oscillation frequency of crystal in real time. Protein adsorption techniques via hydrophobic interaction between protein and solid support, called hydrophobic interaction chromatography (HIC), can be favorable in many cases. Some nanoparticles can be effectively applied for HIC. HIC takes advantage of the hydrophobicity of proteins by promoting its separation on the basis of hydrophobic interactions between immobilized hydrophobic ligands and nonpolar regions on the surface of the proteins. Lysozyme is found in a variety of vertebrate cells and secretions, such as spleen, milk, tears, and egg white. Its common applications are as a cell-disrupting agent for extraction of bacterial intracellular products, as an antibacterial agent in ophthalmologic preparations, as a food additive in milk products and as a drug for treatment of ulcers and infections. Lysozyme has also been used in cancer chemotherapy. The aim of this study is the synthesis of hydrophobic nanoparticles for Lysozyme detection. For this purpose, methacryoyl-L-phenylalanine was chosen as a hydrophobic matrix. The hydrophobic nanoparticles were synthesized by micro-emulsion polymerization method. Then, hydrophobic QCM nanosensor was characterized by Attenuated total reflection Fourier transform infrared (ATR-FTIR) spectroscopy, atomic force microscopy (AFM) and zeta size analysis. Hydrophobic QCM nanosensor was tested for real-time detection of Lysozyme from aqueous solution. The kinetic and affinity studies were determined by using Lysozyme solutions with different concentrations. The responses related to a mass (Δm) and frequency (Δf) shifts were used to evaluate adsorption properties.

Keywords: nanosensor, HIC, lysozyme, QCM

Procedia PDF Downloads 348

Authors: Tella Toluwani, Adegbegi Ademuyiwa, Musei Chiedu, Adekunle Odola, Ayangbenro Ayansina, Adaramoye Oluwatosin

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Dithiocarbamates are very useful biological agents with antioxidant properties. Diclofenac (DIC) is a non-steroidal analgesic, anti-inflammatory, and antipyretic agent. The use of diclofenac has been linked with reproductive toxicity/damage. The purpose of this study is (i) To investigate the therapeutic potential of diisopropyldithiocarbamate sodium salt (Na(i-Pr₂dtc)) and vitamin E (VIT E) against diclofenac induced toxicity in the testes of male Wistar rats. (ii) To investigate the effect of (Na(i-Pr₂dtc)) and vitamin E on ameliorating damage done to the testes through histological analysis of the testes. Thirty-six (36) male Wistar rats were used for the experiment, they were divided into six (6) groups, the animals in group 1 served as control, animals in groups 2, 3, 4, 5 and 6 received DIC only, DIC and (Na(i-Pr₂dtc)), DIC and VIT E, (Na(i-Pr₂dtc) only and VIT E only respectively. A single dose of 100 mg/kg body weight of DIC was administered to male Wistar rats, while 30 mg/kg body weight of (Na(i-Pr₂dtc)) was used to treat both normal and DIC treated animals, control animals were treated with the vehicle, after 24 hrs of treatment the animals were euthanized and the testes were removed for analysis. The treatment of rats with Na(i-Pr₂dtc) significantly restored catalase (CAT) activity depressed by diclofenac. (Na(i-Pr₂dtc)) also restored glutathione levels reduced by DIC treatment and this was also accompanied by reduced lipid peroxidation (LPO) level. VIT E significantly restored superoxide dismutase (SOD) activity when compared with DIC only treated animals. Photomicrographs of testes from (Na(i-Pr₂dtc)) treated rats showed seminiferous epithelium with no lesions. We conclude that (Na(i-Pr₂dtc)) has an antioxidant effect, which might be related to the dose and duration of administration.

Keywords: diisopropyldithiocarbamate sodium salt, diclofenac, vitamin E, testes

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Authors: Jae-Yong Park, Gwancheol Seo, Young-Ho Kim

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Microvoids, sometimes called Kikendall voids, generally form in the interfaces between Sn-based solders and Cu and degrade the mechanical and electrical properties of the solder joints. The microvoid formation is known as the rapid interdiffusion between Sn and Cu and impurity content in the Cu. Cu electroplating from the acid solutions has been widely used by microelectronic packaging industry for both printed circuit board (PCB) and integrated circuit (IC) applications. The quality of electroplated Cu that can be optimized by the electroplating conditions is critical for the solder joint reliability. In this paper, the influence of electroplating conditions on the microvoid growth in the interfaces between Sn-3.0Ag-0.5Cu (SAC) solder and Cu layer was investigated during isothermal aging. The Cu layers were electroplated by controlling the additive of electroplating bath and current density to induce various microvoid densities. The electroplating bath consisted of sulfate, sulfuric acid, and additives and the current density of 5-15 mA/cm2 for each bath was used. After aging at 180 °C for up to 250 h, typical bi-layer of Cu6Sn5 and Cu3Sn intermetallic compounds (IMCs) was gradually growth at the SAC/Cu interface and microvoid density in the Cu3Sn showed disparities in the electroplating conditions. As the current density increased, the microvoid formation was accelerated in all electroplating baths. The higher current density induced, the higher impurity content in the electroplated Cu. When the polyethylene glycol (PEG) and Cl- ion were mixed in an electroplating bath, the microvoid formation was the highest compared to other electroplating baths. On the other hand, the overall IMC thickness was similar in all samples irrespective of the electroplating conditions. Impurity content in electroplated Cu influenced the microvoid growth, but the IMC growth was not affected by the impurity content. In conclusion, the electroplated conditions are properly optimized to avoid the excessive microvoid formation that results in brittle fracture of solder joint under high strain rate loading.

Keywords: electroplating, additive, microvoid, intermetallic compound

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Authors: Evrim Buyukaslan, Simona Jevsnik, Fatma Kalaoglu

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Simulation of fabrics is more difficult than any other simulation due to complex mechanics of fabrics. Most of the virtual garment simulation software use mass-spring model and incorporate fabric mechanics into simulation models. The accuracy and fidelity of these virtual garment simulation software is a question mark. Drape is a subjective phenomenon and evaluation of drape has been studied since 1950’s. On the other hand, fabric and garment simulation is relatively new. Understanding drape perception of subjects when looking at fabric simulations is critical as virtual try-on becomes more of an issue by enhanced online apparel sales. Projected future of online apparel retailing is that users may view their avatars and try-on the garment on their avatars in the virtual environment. It is a well-known fact that users will not be eager to accept this innovative technology unless it is realistic enough. Therefore, it is essential to understand what users see when they are displaying fabrics in a virtual environment. Are they able to distinguish the differences between various fabrics in virtual environment? The purpose of this study is to investigate human perception when looking at a virtual fabric and determine the most visually noticeable drape parameter. To this end, five different fabrics are mechanically tested, and their drape simulations are generated by commercial garment simulation software (Optitex®). The simulation images are processed by an image analysis software to calculate drape parameters namely; drape coefficient, node severity, and peak angles. A questionnaire is developed to evaluate drape properties subjectively in a virtual environment. Drape simulation images are shown to 27 subjects and asked to rank the samples according to their questioned drape property. The answers are compared to the calculated drape parameters. The results show that subjects are quite sensitive to drape coefficient changes while they are not very sensitive to changes in node dimensions and node distributions.

Keywords: drape simulation, drape evaluation, fabric mechanics, virtual fabric

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Authors: Janaki Rama Raju Patchamatla, Emani Pavan Kumar

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The idea of increasing the existing train speeds and introduction of the high-speed trains in India as a part of Vision-2020 is really challenging from both economic viability and technical feasibility. More than economic viability, technical feasibility has to be thoroughly checked for safe operation and execution. Trains moving at high speeds need a well-established firm and safe track thoroughly tested against vibration effects. With increased speeds of trains, the track structure and layered soil-structure interaction have to be critically assessed for vibration and displacements. Physical establishment of track, testing and experimentation is a costly and time taking process. Software-based modelling and simulation give relatively reliable, cost-effective means of testing effects of critical parameters like sleeper design and density, properties of track and sub-grade, etc. The present paper reports the applicability of infinite elements in reducing the unrealistic stress-wave reflections from so-called soil-structure interface. The influence of the infinite elements is quantified in terms of the displacement time histories of adjoining soil and the deformation pattern in general. In addition, the railhead response histories at various locations show that the numerical model is realistic without any aberrations at the boundaries. The numerical model is quite promising in its ability to simulate the critical parameters of track design.

Keywords: high speed railway track, finite element method, Infinite elements, vibration analysis, soil-structure interface

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Authors: Matthias Banholzer, Hagen Müller, Michael Pfitzner

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Gas internal combustion engines are widely used as propulsion systems or in power plants to generate heat and electricity. While there are different types of injection methods including the manifold port fuel injection and the direct injection, the latter has more potential to increase the specific power by avoiding air displacement in the intake and to reduce combustion anomalies such as backfire or pre-ignition. During the opening process of the injector, multiple flow regimes occur: subsonic, transonic and supersonic. To cover the wide range of Mach numbers a compressible pressure-based solver is used. While the standard Pressure Implicit with Splitting of Operators (PISO) method is used for the coupling between velocity and pressure, a high-resolution non-oscillatory central scheme established by Kurganov and Tadmor calculates the convective fluxes. A blending function based on the local Mach- and CFL-number switches between the compressible and incompressible regimes of the developed model. As the considered operating points are well above the critical state of the used fluids, the ideal gas assumption is not valid anymore. For the real gas thermodynamics, the models based on the Soave-Redlich-Kwong equation of state were implemented. The caloric properties are corrected using a departure formalism, for the viscosity and the thermal conductivity the empirical correlation of Chung is used. For the injector geometry, the dimensions of a diesel injector were adapted. Simulations were performed using different nozzle and needle geometries and opening curves. It can be clearly seen that there is a significant influence of all three parameters.

Keywords: high pressure gas injection, hybrid solver, hydrogen injection, needle opening process, real-gas thermodynamics

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Authors: Vivian A. Galindo, Maria C. Galvis, Jaime R. Obando, Alvaro Guarin

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In Colombia, most of the roads of the national tertiary road network are unpaved roads with granular rolling surface. These are very important ways of guaranteeing the mobility of people, products, and inputs from the agricultural sector from the most remote areas to urban centers; however, it has not paid much attention to the search for alternatives to avoid the occurrence of deteriorations that occur shortly after its commissioning. In recent years, geosynthetics have been used satisfactorily to reinforce unpaved roads on soft soils, with geotextiles and geogrids being the most widely used. The interaction of the geogrid and the aggregate minimizes the lateral movement of the aggregate particles and increases the load capacity of the material, which leads to a better distribution of the vertical stresses, consequently reducing the vertical deformations in the subgrade. Taking into account the above, the research aimed at the mechanical behavior of the granular material, used in unpaved roads with and without the presence of geogrids, from the development of laboratory tests through the loaded wheel tester (LWT). For comparison purposes, the reinforced conditions and traffic conditions to which this type of material can be accessed in practice were simulated. In total four types of geogrids, were tested with granular material; this means that five test sets, the reinforced material and the non-reinforced control sample were evaluated. The results of the numbers of load cycles and depth rutting supported by each test body showed the influence of the properties of the reinforcement on the mechanical behavior of the assembly and the significant increases in the number of load cycles of the reinforced specimens in relation to those without reinforcement.

Keywords: geosynthetics, load wheel tester LWT, tertiary roads, unpaved road, vertical deformation

Procedia PDF Downloads 250

Authors: Phoutsathaphone Sibounheuang, Phayom Sookaneknun Olson, Chanuttha Ploylearmsang, Santiparp Sookaneknun, Chanthanom Manithip

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Patient satisfaction is an outcome that can be measured and used to improve diabetes care and management. There are limited instruments for assessing patient satisfaction covering the whole process of diabetes management. In this study, the questionnaire was developed with items pooled from a systematic review of qualitative studies of patients’ and healthcare providers’ perspectives in diabetes management. The questionnaire consists of 11 domains with 45 items. The Thai version was translated to Lao and then checked by back-translating it into Thai. We tested the questionnaire on 150 diabetes patients in Thailand and 150 in Lao People Democratic Republic (PDR). Validity was performed by factor analysis and Pearson correlation. Internal consistency reliability was estimated by calculating Cronbach’s alpha. The study was approved by the Mahasarakham University Ethics Committee, and the National Ethics Committee for Health Research, Lao PDR. The Thai and Lao versions showed the construct validity by principal component analysis. This consisted of 11 domains which account for 71.23% of the variance (Thai version) and 71.66% of the variance (Lao version) in the total patient satisfaction scores. The Kaiser-Meyer-Olkin (KMO) measures were 0.85 for the Thai version and 0.75 for the Lao version. The Bartlett tests of sphericity of both versions were significant (p < 0.001). The factor loadings of all items in both versions were > 0.40. The convergent validity of the Thai and Lao versions was 93.63% and 79.54% respectively. The discriminant validity for the Thai and Lao versions was 92.68% and 88.68% respectively. Cronbach’s alpha was 0.95 in both versions. The Patient Satisfaction Questionnaire (PSQ) in both versions had acceptable properties. This study has yielded evidence supporting the validity and reliability of both versions.

Keywords: construct validity, diabetes management, patient satisfaction, questionnaire development, reliability

Procedia PDF Downloads 140

Authors: Jakub Elbl, Lukáš Plošek, Antonín Kintl, Jaroslav Hynšt, Soňa Javoreková, Jaroslav Záhora, Libor Kalhotka, Olga Urbánková, Ivana Charousová

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This work presents the first results from the long-term laboratory experiment dealing with impact of drought on soil properties. Three groups of the treatment (A, B and C) with different regime of irrigation were prepared. The soil water content was maintained at 70 % of soil water holding capacity in group A, at 40 % in group B. In group C, soil water regime was maintained in the range of wilting point. Each group of the experiment was divided into three variants (A1 = B1, C1; A2 = B2, C2 etc.) with three repetitions: Variants A1 (B1, C1) were controls without addition of another fertilizer. Variants A2 (B2, C2) were fertilized with mineral nitrogen fertilizer DAM 390 (0.140 Mg of N per ha) and variants A3 (B3, C3) contained 45 g of Cp per a pot. The significant differences (ANOVA, P<0.05) in the leaching of mineral nitrogen and values of saturated hydraulic conductivity (Ksat) were found. The highest values of Ksat were found in variants (within each group) with addition of compost (A3, B3, C3). Conversely, the lowest values of Ksat were found in variants with addition of mineral nitrogen. Low values of Ksat indicate an increased level of hydrophobicity in individual groups of the experiment. Moreover, all variants with compost addition showed lower amount of mineral nitrogen leaching and high level of microbial activity than variants without. This decrease of mineral nitrogen leaching was about 200 % in comparison with the control variant and about 300 % with variant, where mineral nitrogen was added. Based on these results, we can conclude that changes of soil water content directly have impact on microbial activity, soil hydrophobicity and loss of mineral nitrogen from the soil.

Keywords: drought, microbial activity, mineral nitrogen, soil hydrophobicity

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Authors: Mourad Morsli, Mohamed Tahiri, Azzedine Samdi

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The Cities are the urbanized territories most favorable to the consumption of resources (materials, energy). In Morocco, the economic capital Casablanca is one of them, with its 4M inhabitants and its 60% share in the economic and industrial activity of the kingdom. In the absence of legal status in force, urban development has favored the generation of millions of tons of demolition and construction waste scattered in open spaces causing a significant nuisance to the environment and citizens. Hence the main objective of our work is to valorize concrete waste. The representative wastes are mainly concrete, concrete, and fired clay bricks, ceramic tiles, marble panels, gypsum, and scrap metal. The work carried out includes: geolocation with a combination of artificial intelligence, GIS, and Google Earth, which allowed the estimation of the quantity of these wastes per site; then the sorting, crushing, grinding, and physicochemical characterization of the collected samples allowed the definition of the exploitation ways for each extracted fraction for integrated management of the said wastes. In the present work, we proceeded to the exploitation of the fractions obtained after sieving the representative samples to incorporate them in the manufacture of new ecological materials for construction. These formulations prepared studies have been tested and characterized: physical criteria (specific surface, resistance to flexion and compression) and appearance (cracks, deformation). We will present in detail the main results of our research work and also describe the specific properties of each material developed.

Keywords: demolition and construction waste, GIS combination software, inert waste recovery, ecological materials, Casablanca, Morocco

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Authors: Ghulam Sohail, Christopher Hawkes

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Pakistan has been facing a growing energy crisis for the last decade, and the government is seeking new horizons for increasing oil and gas production to reduce the gap between supply and demand. Recent developments in technologies to produce natural gas from shales at economical rates has unlocked new horizons for hydrocarbon exploration and development throughout the world. Operating companies in the U.S.A. and Canada have been particularly successful at producing shale gas, so comparing against the properties of shale gas reservoirs in these countries is used for an initial assessment of prospective shale gas reservoirs in other parts of the world. In this study, selected source rocks of Pakistan are evaluated for their shale gas potential using analogs selected from various North American shales for which data have been published. Published data for Pakistani shales were compiled, then assessed and supplemented through consultation with industry professionals. Pakistani formations reviewed are the Datta (shaly sandstone), Hangu (sandy shale), Patala (sandy shale), Ranikot (shaly sandstone), Sembar (sandy shale) and Lower Goru (shaly sandstone) formations, all of which are known source rocks in the Indus Basin. For this study, available geological, geochemical, petrophysical and elastic parameters have been investigated and are correlated specifically with the eight most active shale gas plays of the U.S.A., while data for other North American shale gas plays are used for general discussion on prospective Pakistani shales. The results show that the geological and geochemical parameters of all the Pakistani shales reviewed in this work are promising regarding their shale gas. However, more petrophysical and geomechanical data are required before conclusions on economic production from these shales can be made with confidence.

Keywords: Canada shale gas, Indus Basin, Pakistani shales, U.S.A shale gas

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Authors: Larisa Gheber

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Mitosis is an essential process by which duplicated genetic information is transmitted from mother to daughter cells. Incorrect chromosome segregation during mitosis can lead to genetic diseases, chromosome instability and cancer. This process is mediated by a dynamic microtubule-based intracellular structure, the mitotic spindle. One of the major factors that govern the mitotic spindle dynamics are the kinesin-5 biological nano motors that were believed to move unidirectionally on the microtubule filaments, using ATP hydrolysis, thus performing essential functions in mitotic spindle dynamics. Surprisingly, several reports from our and other laboratories have demonstrated that some kinesin-5 motors are bi-directional: they move in minus-end direction on the microtubules as single-molecules and can switch directionality under a number of conditions. These findings broke a twenty-five-years old dogma regarding kinesin directionality (1, 2). The mechanism of this bi-directional motility and its physiological significance remain unclear. To address this unresolved problem, we apply an interdisciplinary approach combining live cell imaging, biophysical single molecule, and structural experiments to examine the activity of these motors and their mutated variants in vivo and in vitro. Our data shows that factors such as protein phosphorylation (3, 4), motor clustering on the microtubules (5, 6) and structural elements (7, 8) regulate the bi-directional motility of kinesin motors. We also show, using Cryo-EM, that bi-directional kinesin motors obtain non-canonical microtubule binding, which is essential to their special motile properties and intracellular functions. We will discuss the implication of these findings to mechanism bi-directional motility and physiological roles in mitosis.

Keywords: mitosis, cancer, kinesin, microtubules, biochemistry, biophysics

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Authors: Anam Layla, Qamar Abbas Syed, Tahir Zahoor, Muhammad Shahid

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Brassicaceae sprouts are promising candidates for functional food because of their unique phytochemistry and high nutrient density compared to their seeds and matured vegetables. Despite being admired for their health-promoting properties, white cabbage sprouts have been least explored for their nutritional significance and behavior to lactic acid fermentation. This study aimed to investigate the role of lactic acid fermentation i.e., inoculum vs. spontaneous, in reducing intrinsic toxicants load and improving nutrients delivering potential of the white cabbage sprouts. White cabbage sprouts with a 5 – 7 cm average size were processed as raw, blanched, Lactiplantibacillus plantarum inoculated fermentation and spontaneous fermentation. Plant material was dehydrated at 40˚C and evaluated for microbiological quality, macronutrients, minerals, and anti-nutrient contents. The results indicate L. plantarum inoculum fermentation of blanched cabbage sprouts (IF-BCS) to increase lactic acid bacteria count of the sprouts from 0.97 to 8.47 log CFU/g. Compared with the raw cabbage sprouts (RCS), inoculum fermented-raw cabbage sprouts (IF-RCS), and spontaneous fermented-raw cabbage sprouts (SF-RCS), the highest content of Ca (447 mg/ 100g d.w.), Mg (204 mg/100g d.w.), Fe (9.3 mg/100g d.w.), Zn (5 mg/100g d.w.) and Cu (0.5 mg/100g d.w.) were recorded in IF-BCS. L. plantarum led fermentation of BCS demonstrated a reduction in phytates, tannins, and oxalates contents at a rate of 42%, 66%, and 53%, respectively, while standalone lactic acid fermentation of the raw sprouts reduced the burden of anti-nutrients in a range between 32 to 56%. The results suggest L. plantarum led lactic acid fermentation coupled with sprouts blanching is the most promising way to improve the nutritional quality and safety of the white cabbage sprouts.

Keywords: lactic acid fermentation, anti-nutrients, mineral content, nutritional quality

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Authors: Kevin Giraldo, Juan A. Gallego, Uriel Zapata, Fanny L. Casado

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Compliant mechanisms are designed to deform in a controlled manner in response to external forces, utilizing the flexibility of their components to store potential elastic energy during deformation, gradually releasing it upon returning to its original form. This article explores the design of a knee orthosis intended to assist users during stand-up motion. The orthosis makes use of a compliant mechanism to balance the user’s weight, thereby minimizing the strain on leg muscles during standup motion. The primary function of the compliant mechanism is to store and exchange potential energy, so when coupled with the gravitational potential of the user, the total potential energy variation is minimized. The design process for the semi-rigid knee orthosis involved material selection and the development of a numerical model for the compliant mechanism seen as a spring. Geometric properties are obtained through the numerical modeling of the spring once the desired stiffness and safety factor values have been attained. Subsequently, a 3D finite element analysis was conducted. The study demonstrates a strong correlation between the maximum stress in the mathematical model (250.22 MPa) and the simulation (239.8 MPa), with a 4.16% error. Both analyses safety factors: 1.02 for the mathematical approach and 1.1 for the simulation, with a consistent 7.84% margin of error. The spring’s stiffness, calculated at 90.82 Nm/rad analytically and 85.71 Nm/rad in the simulation, exhibits a 5.62% difference. These results suggest significant potential for the proposed device in assisting patients with knee orthopedic restrictions, contributing to ongoing efforts in advancing the understanding and treatment of knee osteoarthritis.

Keywords: biomechanics, complaint mechanisms, gonarthrosis, orthoses

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Authors: Vadim Makarov, Stewart T.Cole

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PBTZ169 is novel drug candidate with high efficacy in animals models, and its combination treatment of PBTZ169 with BDQ and pyrazinamide was shown to be more efficacious than the standard treatment for tuberculosis in a mouse model. The target of PBTZ169 is famous DprE1, an essential enzyme in cell wall biosynthesis. The crystal structure of the DprE1-PBTZ169 complex reveals formation of a semimercaptal adduct with Cys387 in the active site and explains the irreversible inactivation of the enzyme. Furthermore, this drug candidate demonstrated during preclinical research ‘drug like’ properties what made it an attractive drug candidate to treat tuberculosis in humans. During first clinical trials several cohorts of the healthy volunteers were treated by the single doses of PBTZ169 as well as two weeks repeated treatment was chosen for two maximal doses. As expected PBTZ169 was well tolerated, and no significant toxicity effects were observed during the trials. The study of the metabolism shown that human metabolism of PBTZ169 is very different from microbial or animals compound transformation. So main pathway of microbial, mice and less rats metabolism connected with reduction processes, but human metabolism mainly connected with oxidation processes. Due to this difference we observed several metabolites of PBTZ169 in humans with antitubercular activity, and now we can conclude that animal antituberculosis activity of PBTZ169 is a result not only activity of the drug itself, but it is a result of the sum activity of the drug and its metabolites. Direct antimicrobial plasma activity was studied, and such activity was observed for 24 hours after human treatment for some doses. This data gets high chance for good efficacy of PBTZ169 in human for treatment TB infection. Second phase of clinical trials was started summer of 2017 and continues to the present day. Available data will be presented.

Keywords: clinical trials, DprE1, PBTZ169, metabolism

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Authors: Larbi Belagraa

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The universal need to conserve resources, protect the environment and use energy efficiently must necessarily be felt in the field of concrete technology. The recycling of construction and demolition waste as a source of aggregates for the production of concrete has attracted growing interest from the construction industry. In Algeria, the depletion of natural deposits of aggregates and the difficulties in setting up new quarries; makes it necessary to seek new sources of supply, to meet the need for aggregates for the major projects launched by the Algerian government in the last decades. In this context, this work is a part of the approach to provide answers to concerns about the lack of aggregates for concrete. It also aims to develop the inert fraction of demolition materials and mainly concrete construction demolition waste(C&D) as a source of aggregates for the manufacture of new hydraulic concretes based on recycled aggregates. This experimental study presents the results of physical and mechanical characterizations of natural and recycled aggregates, as well as their influence on the properties of fresh and hardened concrete. The characterization of the materials used has shown that the recycled aggregates have heterogeneity, a high water absorption capacity, and a medium quality hardness. However, the limits prescribed by the standards in force do not disqualify these materials of use for application as recycled aggregate concrete type (RAC). The results obtained from the present study show that acceptable mechanical, compressive, and flexural strengths of RACs are obtained using Superplasticizer SP 45 and 5% replacement of cement with silica fume based on recycled aggregates, compared to those of natural concretes. These mechanical performances demonstrate a characteristic resistance at 28 days in compression within the limits of 30 to 40 MPa without any particular suitable technology .to be adapted in the case.

Keywords: recycled aggregates, concrete(RAC), superplasticizer, silica fume, compressive strength

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Authors: David Ruiz, Carlos Nava, Roberto Carbajal

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The psychological profile has become one of the most important sources of information when it comes to individual selection and the hiring process in any organization. Psychological instruments are used to collect data about variables that are considered critically important for performance in work. However, because of conceptual chaos in organizational psychology, most of the information provided by psychological testing is not directly useful for Mexican human resources professionals to take hiring decisions. The aims of this paper are 1) to underline the lack of conceptual precision in theoretical testing foundations in Mexico and 2) presenting a reliability and validity analysis of a frustration tolerance instrument created as an alternative to a heuristically conduct individual assessment in organizations. First, a description of assessment conditions in Mexico is made. Second, an instrument and a theoretical framework is presented as an alternative to the assessment practices in the country. A total of 65 Psychology Iztacala Superior Studies Faculty students were assessed. Cronbach´s alpha coefficient was calculated and an exploratory factor analysis was carried out to prove the scale unidimensionality. Reliability analysis revealed good internal consistency of the scale (Cronbach’s α = 0.825). Factor analysis produced 4 factors for the scale. However, factor loadings and explained variation give proof to the scale unidimensionality. It is concluded that the instrument has good psychometric properties that will allow human resources professionals to collect useful data. Different possibilities to conduct psychological assessment are suggested for future development.

Keywords: psychological assessment, frustration tolerance, human resources, organizational psychology

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Authors: Fatma Dridi, Mouna Marrakchi, Mohammed Gargouri, Alvaro Garcia Cruz, Sergei V. Dzyadevych, Francis Vocanson, Joëlle Saulnier, Nicole Jaffrezic-Renault, Florence Lagarde

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An original method has been successfully developed for the immobilization of thermolysin onto gold interdigitated electrodes for the detection of ochratoxin A (OTA) in olive oil samples. A mix of polyvinyl alcohol (PVA), polyethylenimine (PEI) and gold nanoparticles (AuNPs) was used. Cross-linking sensors chip was made by using a saturated glutaraldehyde (GA) vapor atmosphere in order to render the two polymers water stable. Performance of AuNPs/ (PVA/PEI) modified electrode was compared to a traditional immobilized enzymatic method using bovine serum albumin (BSA). Atomic force microscopy (AFM) experiments were employed to provide a useful insight into the structure and morphology of the immobilized thermolysin composite membranes. The enzyme immobilization method influence the topography and the texture of the deposited layer. Biosensors optimization and analytical characteristics properties were studied. Under optimal conditions AuNPs/ (PVA/PEI) modified electrode showed a higher increment in sensitivity. A 700 enhancement factor could be achieved with a detection limit of 1 nM. The newly designed OTA biosensors showed a long-term stability and good reproducibility. The relevance of the method was evaluated using commercial doped olive oil samples. No pretreatment of the sample was needed for testing and no matrix effect was observed. Recovery values were close to 100% demonstrating the suitability of the proposed method for OTA screening in olive oil.

Keywords: thermolysin, A. ochratoxin , polyvinyl alcohol, polyethylenimine, gold nanoparticles, olive oil

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Authors: Maliheh Raji, Hossein Abolghasemi, Jaber Safdari, Ali Kargari

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Dysprosium is a rare earth element which is essential for many growing high-technology applications. Dysprosium along with neodymium plays a significant role in different applications such as metal halide lamps, permanent magnets, and nuclear reactor control rods preparation. The purification and separation of rare earth elements are challenging because of their similar chemical and physical properties. Among the various methods, membrane processes provide many advantages over the conventional separation processes such as ion exchange and solvent extraction. In this work, selective extraction and separation of dysprosium from aqueous solutions containing an equimolar mixture of dysprosium and neodymium by emulsion liquid membrane (ELM) was investigated. The organic membrane phase of the ELM was a nanofluid consisting of multiwalled carbon nanotubes (MWCNT), Span80 as surfactant, Cyanex 272 as carrier, kerosene as base fluid, and nitric acid solution as internal aqueous phase. Factors affecting separation of dysprosium such as carrier concentration, MWCNT concentration, feed phase pH and stripping phase concentration were analyzed using Taguchi method. Optimal experimental condition was obtained using analysis of variance (ANOVA) after 10 min extraction. Based on the results, using MWCNT nanofluid in ELM process leads to increase the extraction due to higher stability of membrane and mass transfer enhancement and separation factor of 6 for dysprosium over neodymium can be achieved under the optimum conditions. Additionally, demulsification process was successfully performed and the membrane phase reused effectively in the optimum condition.

Keywords: emulsion liquid membrane, MWCNT nanofluid, separation, Taguchi method

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Authors: Ivan D. Ortega, Juan D. Castro, Alberto Pertuz, Manuel Martinez

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One of the problems considered when scientists talk about climate change is the necessity of utilizing renewable sources of energy, on this category there are many approaches to the problem, one of them is wind energy and wind turbines whose designs have frequently changed along many years trying to achieve a better overall performance on different conditions. From that situation, we get the two main types known today: Vertical and Horizontal axis wind turbines, which have acronyms VAWT and HAWT, respectively. This research aims to understand how well suited a composite material, which is still in development, made with natural origin fibers is for its implementation on vertical axis wind turbines blades under certain wind loads. The study consisted on acquiring the mechanical properties of the materials to be used which where bactris guineenis, also known as pama de lata in Colombia, and adhesive that acts as the matrix which had not been previously studied to the point required for this project. Then, a simplified 3D model of the airfoil was developed and tested under some preliminary loads using finite element analysis (FEA), these loads were acquired in the Colombian Chicamocha Canyon. Afterwards, a more realistic pressure profile was obtained using computational fluid dynamics which took into account the 3D shape of the complete blade and its rotation. Finally, the blade model was subjected to the wind loads using what is known as one way fluidstructure interaction (FSI) and its behavior analyzed to draw conclusions. The observed overall results were positive since the material behaved fairly as expected. Data suggests the material would be really useful in this kind of applications in small to medium size turbines if it is given more attention and time to develop.

Keywords: CFD, FEA, FSI, natural fiber, VAWT

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Authors: Guram Adamashvili

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Surface plasmon polariton is a surface optical wave which undergoes a strong enhancement and spatial confinement of its wave amplitude near an interface of two-dimensional layered structures. Phosphorene (single-layer black phosphorus) and other two-dimensional anisotropic phosphorene-like materials are recognized as promising materials for potential future applications of surface plasmon polariton. A theory of an optical breather of self-induced transparency for surface plasmon polariton propagating in monolayer or few-layer phosphorene is developed. A theory of an optical soliton of self-induced transparency for surface plasmon polariton propagating in monolayer or few-layer phosphorene have been investigated earlier Starting from the optical nonlinear wave equation for surface TM-modes interacting with a two-dimensional layer of atomic systems or semiconductor quantum dots and a phosphorene monolayer (or other two-dimensional anisotropic material), we have obtained the evolution equations for the electric field of the breather. In this case, one finds that the evolution of these pulses become described by the damped Bloch-Maxwell equations. For surface plasmon polariton fields, breathers are found to occur. Explicit relations of the dependence of breathers on the local media, phosphorene anisotropic conductivity, transition layer properties and transverse structures of the SPP, are obtained and will be given. It is shown that the phosphorene conductivity reduces exponentially the amplitude of the surface breather of SIT in the process of propagation. The direction of propagation corresponding to the maximum and minimum damping of the amplitude are assigned along the armchair and zigzag directions of black phosphorus nano-film, respectively. The most rapid damping of the intensity occurs when the polarization of breather is along the armchair direction.

Keywords: breathers, nonlinear waves, solitons, surface plasmon polaritons

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Authors: Oya A. Urucu, Aslı B. Çiğil, Hatice Birtane, Ece K. Yetimoğlu, Memet Vezir Kahraman

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Chlorpyrifos is an organophosphorus pesticide which can be found in environmental water samples. The efficiency and reuse of a molecularly imprinted polymer (chlorpyrifos - MIP) were investigated for the selective removal of chlorpyrifos residues. MIP was prepared with UV curing thiol-ene polymerization technology by using multifunctional thiol and ene monomers. The thiol-ene curing reaction is a radical induced process, however unlike other photoinitiated polymerization processes, this polymerization process is a free-radical reaction that proceeds by a step-growth mechanism, involving two main steps; a free-radical addition followed by a chain transfer reaction. It assures a very rapidly formation of a uniform crosslinked network with low shrinkage, reduced oxygen inhibition during curing and excellent adhesion. In this study, thiol-ene based UV-curable polymeric materials were prepared by mixing pentaerythritol tetrakis(3-mercaptopropionate), glyoxal bis diallyl acetal, polyethylene glycol diacrylate (PEGDA) and photoinitiator. Chlorpyrifos was added at a definite ratio to the prepared formulation. Chemical structure and thermal properties were characterized by FTIR and thermogravimetric analysis (TGA), respectively. The pesticide analysis was performed by gas chromatography-mass spectrometry (GC-MS). The influences of some analytical parameters such as pH, sample volume, amounts of analyte concentration were studied for the quantitative recoveries of the analyte. The proposed MIP method was applied to the determination of chlorpyrifos in river and tap water samples. The use of the MIP provided a selective and easy solution for removing chlorpyrifos from the water.

Keywords: molecularly imprinted polymers, selective removal, thilol-ene, uv-curable polymer

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Authors: R. Hocine, A. Boudjemai, A. Amrani, K. Belkacemi

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Temperature rising is a negative factor in almost all systems. It could cause by self heating or ambient temperature. In solar photovoltaic cells this temperature rising affects on the behavior of cells. The ability of a PV module to withstand the effects of periodic hot-spot heating that occurs when cells are operated under reverse biased conditions is closely related to the properties of the cell semi-conductor material. In addition, the thermal effect also influences the estimation of the maximum power point (MPP) and electrical parameters for the PV modules, such as maximum output power, maximum conversion efficiency, internal efficiency, reliability, and lifetime. The cells junction temperature is a critical parameter that significantly affects the electrical characteristics of PV modules. For practical applications of PV modules, it is very important to accurately estimate the junction temperature of PV modules and analyze the thermal characteristics of the PV modules. Once the temperature variation is taken into account, we can then acquire a more accurate MPP for the PV modules, and the maximum utilization efficiency of the PV modules can also be further achieved. In this paper, the three-Dimensional Transmission Line Matrix (3D-TLM) method was used to map the surface temperature distribution of solar cells while in the reverse bias mode. It was observed that some cells exhibited an inhomogeneity of the surface temperature resulting in localized heating (hot-spot). This hot-spot heating causes irreversible destruction of the solar cell structure. Hot spots can have a deleterious impact on the total solar modules if individual solar cells are heated. So, the results show clearly that the solar cells are capable of self-generating considerable amounts of heat that should be dissipated very quickly to increase PV module's lifetime.

Keywords: thermal effect, conduction, heat dissipation, thermal conductivity, solar cell, PV module, nodes, 3D-TLM

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Authors: Tomas Drevinskas, Ruta Mickiene, Audrius Maruska, Nicola Tiso, Algirdas Salomskas, Raimundas Lelesius, Agneta Karpovaite, Ona Ragazinskiene, Loreta Kubiliene

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Antiviral effect of substances accumulated by plants and natural products is known to ethno-pharmacy and modern day medicine. Antiviral properties are usually assigned to volatile compounds and polyphenols. This research work is divided into several parts and the task of this part was to investigate potential plants, potential substances and potential preparation conditions that can be used for the preparation of antiviral agents. Sixteen different medicinal plants, their parts and two types of propolis were selected for screening. Firstly, extraction conditions of non-volatile compounds were investigated: 3 pre-selected plants were extracted with 5 different ethanol – water mixtures (96%, 75%, 60%, 40%, 20 %, vol.) and bidistilled water. Total phenolic content, total flavonoid content and radical scavenging activity was determined. The results indicated that optimal extrahent is 40%, vol. of ethanol – water mixture. Further investigations were performed with the extrahent of 40%, vol. ethanol – water mixture. All 16 of selected plants, their parts and two types of propolis were extracted using selected extrahent. Determined total phenolic content, total flavonoid content and radical scavenging activity indicated that extracts of Origanum Vulgare L., Mentha piperita L., Geranium macrorrhizum L., Melissa officinalis L. and Desmodium canadence L. contains highest amount of extractable phenolic compounds (7.31, 5.48, 7.88, 8.02 and 7.16 rutin equivalents (mg/ ml) respectively), flavonoid content (2.14, 2.23, 2.49, 0.79 and 1.51 rutin equivalents (mg/ml) respectively) and radical scavenging activity (11.98, 8.72, 13.47, 13.22 and 12.22 rutin equivalents (mg/ml) respectively). Composition of the extracts is analyzed using HPLC.

Keywords: antiviral effect, plants, propolis, phenols

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Authors: Paula Pascoal-Faria, Rúben Pereira, Elodie Pinto, Miguel Belbut, Ana Rosa, Inês Sousa, Nuno Alves

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Apple bruise damage from harvesting, handling, transporting and sorting is considered to be the major source of reduced fruit quality, resulting in loss of profits for the entire fruit industry. The three factors which can physically cause fruit bruising are vibration, compression load and impact, the latter being the most common source of bruise damage. Therefore, prediction of the level of damage, stress distribution and deformation of the fruits under external force has become a very important challenge. In this study, experimental and numerical methods were used to better understand the impact caused when an apple is dropped from different heights onto a plastic surface and a conveyor belt. Results showed that the extent of fruit damage is significantly higher for plastic surface, being dependent on the height. In order to support the development of a biomimetic electronic device for the determination of fruit damage, the mechanical properties of the apple fruit were determined using mechanical tests. Preliminary results showed different values for the Young’s modulus according to the zone of the apple tested. Along with the mechanical characterization of the apple fruit, the development of the first two prototypes is discussed and the integration of the results obtained to construct the final element model of the apple is presented. This work will help to reduce significantly the bruise damage of fruits or vegetables during the entire processing which will allow the introduction of exportation destines and consequently an increase in the economic profits in this sector.

Keywords: apple, fruit damage, impact during crop and post-crop, mechanical characterization of the apple, numerical evaluation of fruit damage, electronic device

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Authors: Wajih Abbassi, Zouhaier Ben Khelifa

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The present research points towards the empirical validation of three options valuation models, the ad-hoc Black-Scholes model as proposed by Berkowitz (2001), the constant elasticity of variance model of Cox and Ross (1976) and the Kou jump-diffusion model (2002). Our empirical analysis has been conducted on a sample of 26,974 options written on three indexes, the S&P 500, Nasdaq 100 and the Russell 2000 that were negotiated during the year 2007 just before the sub-prime crisis. We start by presenting the theoretical foundations of the models of interest. Then we use the technique of trust-region-reflective algorithm to estimate the structural parameters of these models from cross-section of option prices. The empirical analysis shows the superiority of the Kou jump-diffusion model. This superiority arises from the ability of this model to portray the behavior of market participants and to be closest to the true distribution that characterizes the evolution of these indices. Indeed the double-exponential distribution covers three interesting properties that are: the leptokurtic feature, the memory less property and the psychological aspect of market participants. Numerous empirical studies have shown that markets tend to have both overreaction and under reaction over good and bad news respectively. Despite of these advantages there are not many empirical studies based on this model partly because probability distribution and option valuation formula are rather complicated. This paper is the first to have used the technique of nonlinear curve-fitting through the trust-region-reflective algorithm and cross-section options to estimate the structural parameters of the Kou jump-diffusion model.

Keywords: jump-diffusion process, Kou model, Leptokurtic feature, trust-region-reflective algorithm, US index options

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