Search results for: textural properties
5829 Formation of Nanochannels by Heavy Ions in Graphene Oxide Reinforced Carboxymethylcellulose Membranes for Proton Exchange Membrane Fuel Cells Applications
Authors: B. Kurbanova, M. Karibayev, N. Almas, K. Ospanov, K. Aimaganbetov, T. Kuanyshbekov, K. Akatan, S. Kabdrakhmanova
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Proton exchange membranes (PEMs) operating at high temperatures above 100 °C with the excellent mechanical, chemical and thermochemical stability have been received much attention, because of their practical application of proton exchange membrane fuel cells (PEMFCs). Nowadays, a huge number of polymers and polymer-mixed various membranes have been investigated for this application, all of which offer both pros and cons. However, PEMFCs are still lack of ideal membranes with unique properties. In this work, carboxymethylcellulose (CMC) based membranes with dispersive graphene oxide (GO) sheets were fabricated and investigated for PEMFCs application. These membranes and pristine GO were studied by a combination of XRD, XPS, Raman, Brillouin, FTIR, thermo-mechanical analysis (TGA and Dynamic Mechanical Analysis) and SEM microscopy, while substantial studies on the proton transport properties were provided by Electrochemical Impedance Spectroscopy (EIS) measurements. It was revealed that the addition of CMC to the GO boosts proton conductivity of the whole membrane, while GO provides good mechanical and thermomechanical stability to the membrane. Further, the continuous and ordered nanochannels with well-tailored chemical structures were obtained by irradiation of heavy ions Kr⁺¹⁷ with an energy of 1.75 MeV/nucleon on the heavy ion accelerator. The formation of these nanochannels led to the significant increase of proton conductivity at 50% Relative Humidity. Also, FTIR and XPS measurement results show that ion irradiation eliminated the GO’s surface oxygen chemical bonds (C=O, C-O), and led to the formation of C = C, C – C bonds, whereas these changes connected with an increase in conductivity.Keywords: proton exchange membranes, graphene oxide, fuel cells, carboxymethylcellulose, ion irradiation
Procedia PDF Downloads 925828 The Effect of Addition of White Mulberry Fruit on the Sensory Quality of the New Developed Bioactive Bread
Authors: Kmiecik Dominik, Kobus-Cisowska Joanna, Gramza-Michalowska Anna, Marcinkowska Agata, Korczak Józef
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The relationship between the choice of a proper diet, a diet, lifestyle man and his health has been known for a long time. Because of the increase in public awareness of food ingredients and their influence on health status, measures have been taken towards the production of food, which is designed to not only eat, but also to protect against the incidence of lifestyle diseases. For this purpose, the bio active products with healthy properties was developed. Mulberry have a very high nutritional value, rich in chemical composition and many properties used in the prevention of lifestyle diseases. In addition to basic chemical components, nutrients, mulberry fruit contain compounds having a physiological effect. The aim of this study was to assess the effect of white mulberry fruit on the sensory quality of bread to be healthy diet of people suffering from anemia, diabetes, obesity and cardiovascular disease. Sensory analysis was carried out by the profile method. Intra-operative differentiators color, aroma, taste, texture, and overall assessment. Sensory analysis showed that all test trials were characterized by a uniform and concise consistency, similar in color from dark to light beige. The taste and smell of herbal characteristic was designed in an attempt to prevention of diabetes, while the other samples were characterized by a typical taste and smell of bread grain. There were no foreign taste and odor in the test bread. It was found that the addition of white mulberry fruit does not affect the sensory quality of the newly developed bioactive bread.Keywords: mulberry, bread, bioactive, sensory analysis
Procedia PDF Downloads 4625827 Development and Characterization of Ceramic-Filled Composite Filaments and Functional Structures for Fused Deposition Modeling
Authors: B. Khatri, K. Lappe, M. Habedank, T. Müller, C. Megnin, T. Hanemann
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We present a process flow for the development of ceramic-filled polymer composite filaments compatible with the fused deposition modeling (FDM) 3D printing process. Thermoplastic-ceramic composites were developed using acrylonitrile butadiene styrene (ABS) and 10- and 20 vol.% barium titanate (BaTiO3) powder (corresponding to 39.47- and 58.23 wt.% respectively) and characterized for their flow properties. To make them compatible with the existing FDM process, the composites were extruded into filaments. These composite filaments were subsequently structured into tensile stress specimens using a commercially available FDM 3D printer and characterized for their mechanical properties. Rheometric characterization of the material composites revealed non-Newtonian behavior with the viscosity logarithmically decreasing over increasing shear rates, as well as higher viscosities for samples with higher BaTiO3 filler content for a given shear rate (with the ABS+20vol.% BaTiO3 composite being over 50% more viscous compared to pure ABS at a shear rate of 1x〖10〗^3 s^(-1)). Mechanical characterization of the tensile stress specimens exhibited increasingly brittle behavior as well as a linearly decreasing ultimate tensile strength of the material composites with increasing volumetric ratio of BaTiO3 (from σ_max=32.4MPa for pure ABS to σ_max=21.3MPa for ABS+20vol.% BaTiO3). Further studies being undertaken include the development of composites with higher filler concentrations, sintering of the printed composites to yield pure dielectric structures and the determination of the dielectric characteristics of the composites.Keywords: ceramic composites, fused deposition modeling, material characterization, rapid prototyping
Procedia PDF Downloads 3315826 Bioactive Potentials of Peptides and Lipids from Green Mussel (Perna viridis), Horse Mussel (Modiolus philippinarum) and Charru Mussel (Mytella charruana)
Authors: Sharon N. Nuñal, May Flor S. Muegue, Nizzy Hope N. Cartago, Raymund B. Parcon, Sheina B. Logronio
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The antioxidant and anti-inflammatory potentials of Perna Viridis, Modiolus philippinarum, and Mytella charruana found in the Philippines were assessed. Mussel protein samples were hydrolyzed using trypsin, maturase, alcalase and pepsin at 1% and 2% concentrations and then fractionated through membrane filtration (<10 kDa and <30 kDa). Antioxidant assays showed that pepsin hydrolysate at 2% enzyme concentration exhibited the maximum activities for both 2,2-Diphenyl-1-picrylhydrazyl (DPPH) Radical Scavenging Activity (155-176 µM TE/mg protein) and 2,2-azinobis-(3-ethylbenzthiazoline-6-sulfonic acid) (ABTS) radical scavenging (67-68 µM TE/mg protein) assays while trypsin hydrolysate dominated the Ferric Reducing Antioxidant Power (FRAP) for the three mussel species. Lower molecular weight peptide fractions at <10 kDa exhibited better antioxidant activities than the higher molecular weight fractions. The anti-inflammatory activities of M. philippinarum and M. charruana showed comparable protein denaturation inhibition potentials with the highest in P. Viridis samples (98.93%). The 5-Lipoxygenase (5-LOX) inhibitory activities of mussel samples showed no significant difference with inhibition exceeding 70%. P. Viridis demonstrated the highest inhibition against Cyclooxygenase-2 (COX-2) at 56.19%, while the rest showed comparable activities. This study showed that the three mussel species are potential sources of bioactive peptides and lipids with antioxidant and anti-inflammatory properties.Keywords: anti-inflammatory, antioxidant, bioactive properties, mussel
Procedia PDF Downloads 2115825 Determination of the Thermophysical Characteristics of the Composite Material Clay Cement Paper
Authors: A. Ouargui, N. Belouaggadia, M. Ezzine
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In Morocco, the building sector is largely responsible for the evolution of energy consumption. The control of energy in this sector remains a major issue despite the rise of renewable energies. The design of an environmentally friendly building requires mastery and knowledge of energy and bioclimatic aspects. This implies taking into consideration of all the elements making up the building and the way in which energy exchanges take place between these elements. In this context, thermal insulation seems to be an ideal starting point for reducing energy consumption and greenhouse gas emissions. In this context, thermal insulation seems to be an ideal starting point for reducing energy consumption and greenhouse gas emissions. The aim of this work is to provide some solutions to reduce energy consumption while maintaining thermal comfort in the building. The objective of our work is to present an experimental study on the characterization of local materials used in the thermal insulation of buildings. These are paper recycling stabilized with cement and clay. The thermal conductivity of these materials, which were constituted based on sand, clay, cement; water, as well as treated paper, was determined by the guarded-hot-plate method. It involves the design of two materials that will subsequently be subjected to thermal and mechanical tests to determine their thermophysical properties. The results show that the thermal conductivity decreases as well in the case of the paper-cement mixture as that of the paper-clay and seems to stabilize around 40%. Measurements of mechanical properties such as flexural strength have shown that the enrichment of the studied material with paper makes it possible to reduce the flexural strength by 20% while optimizing the conductivity.Keywords: building, composite material, insulation, thermal conductivity, paper residue
Procedia PDF Downloads 1275824 Predictive Modelling of Curcuminoid Bioaccessibility as a Function of Food Formulation and Associated Properties
Authors: Kevin De Castro Cogle, Mirian Kubo, Maria Anastasiadi, Fady Mohareb, Claire Rossi
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Background: The bioaccessibility of bioactive compounds is a critical determinant of the nutritional quality of various food products. Despite its importance, there is a limited number of comprehensive studies aimed at assessing how the composition of a food matrix influences the bioaccessibility of a compound of interest. This knowledge gap has prompted a growing need to investigate the intricate relationship between food matrix formulations and the bioaccessibility of bioactive compounds. One such class of bioactive compounds that has attracted considerable attention is curcuminoids. These naturally occurring phytochemicals, extracted from the roots of Curcuma longa, have gained popularity owing to their purported health benefits and also well known for their poor bioaccessibility Project aim: The primary objective of this research project is to systematically assess the influence of matrix composition on the bioaccessibility of curcuminoids. Additionally, this study aimed to develop a series of predictive models for bioaccessibility, providing valuable insights for optimising the formula for functional foods and provide more descriptive nutritional information to potential consumers. Methods: Food formulations enriched with curcuminoids were subjected to in vitro digestion simulation, and their bioaccessibility was characterized with chromatographic and spectrophotometric techniques. The resulting data served as the foundation for the development of predictive models capable of estimating bioaccessibility based on specific physicochemical properties of the food matrices. Results: One striking finding of this study was the strong correlation observed between the concentration of macronutrients within the food formulations and the bioaccessibility of curcuminoids. In fact, macronutrient content emerged as a very informative explanatory variable of bioaccessibility and was used, alongside other variables, as predictors in a Bayesian hierarchical model that predicted curcuminoid bioaccessibility accurately (optimisation performance of 0.97 R2) for the majority of cross-validated test formulations (LOOCV of 0.92 R2). These preliminary results open the door to further exploration, enabling researchers to investigate a broader spectrum of food matrix types and additional properties that may influence bioaccessibility. Conclusions: This research sheds light on the intricate interplay between food matrix composition and the bioaccessibility of curcuminoids. This study lays a foundation for future investigations, offering a promising avenue for advancing our understanding of bioactive compound bioaccessibility and its implications for the food industry and informed consumer choices.Keywords: bioactive bioaccessibility, food formulation, food matrix, machine learning, probabilistic modelling
Procedia PDF Downloads 685823 Flooring Solution for Sports Courts Such as Ecological Mortar
Authors: Helida T. G. Soares, Antonio J. P. da Silva
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As the society develops, the accumulation of solid waste in landfills, in the environment, and the depletion of the raw material increases. In this way, there is relevance in researching the interaction between the environmental management and civil construction; therefore, this project has for scope the analysis and the effects of the rubber microparticles use as a small aggregate added to the sand, producing an ecological mortar for the pavement constitution, from the mixture of a paste, composed of Portland cement and water, and its application in sports courts. It was used the detailed reutilization of micro rubber in its most primordial, micro form, highlighting the powder pattern as the additional balancing of the mortar, analyzing the evolution of the mechanical properties. Percentages of 5, 10 and 15% rubber were used based on the total mass of the trace, where there is no removal of aggregates or cement, only increment of the rubber. The results obtained through the mechanical test of simple compression showed that the rubber, added to the mortar, presents low mechanical resistance compared to the reference trait, the study of this subject is vast of possibilities to be explored. In this sense, we seek sustainability and innovation from the use of an ecological material, thus adding value and reducing the impact of this material on the environment. The manufacturing process takes place from the direct mixing of cement paste and rubber, whether manually, mechanically or industrially. It results in the production of a low-cost mortar, through the use of recycled rubber, with high efficiency in general properties, such as compressive strength and friction coefficient, allowing its use for the construction of floors for sports courts with high durability. Thus, it is possible to reuse this micro rubber residue in other applications in simple concrete artifacts.Keywords: civil construction, ecological mortar, high efficiency, rubber
Procedia PDF Downloads 1405822 Perspectives and Challenges Functional Bread with Yeast Extract to Improve Human Diet
Authors: Jelena Filipović, Milenko Košutić, Vladimir Filipović
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In the last decades, the urban population has been characterized by sedentary lifestyles, low physical activity, and "fast food". These changes in diet and physical nonactivity have been associated with an increase in chronic diseases. Bread is one of the most popular wheat products consumed worldwide. Spelt wheat has shown potential in various food applications, including bread, pasta, breakfast cereal, and other products of altered nutritional characteristics compared to conventional wheat products. It has very high protein content and even 30 to 60% higher concentration of mineral elements Fe, Zn, Cu, Mg and P compared to Triticum Aestivum. Spelt wheat is growing without the use of pesticides in harsh ecological conditions and it is an old cultivar. So it can be used for organic and health-safe food. Changes in the formulation of bread with the aim of improving its nutritional and functional properties usually lead to changes in the dough's properties, which are related to the quality of the finished product. The aim of this paper is to research the impact of adding yeast extract to bread on sensory characteristics and consumer acceptance of a new product as a key factor for the successful marketing of a distinct product. The sensory analysis of bread with 5% yeast extract is as follows: the technological quality is very good (3.8), and the color of the product is excellent (4.85). Based on data, consumers' survey declared that they liked the taste of bread with 5% yeast extract (74%), consumers marked the product as likable (70%), and 75% of the total number of respondents would buy this new product. This paper is promoting a type of bread with 5% yeast extract (Z score 0.80) to improve diet and a product intended for consumers conscious about their health and diet.Keywords: bread, yeast extract, sensory analysis, consumer survey, score analysis
Procedia PDF Downloads 605821 Geological and Geotechnical Investigation of a Landslide Prone Slope Along Koraput- Rayagada Railway Track Odisha, India: A Case Study
Authors: S. P. Pradhan, Amulya Ratna Roul
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A number of landslides are occurring during the rainy season along Rayagada-Koraput Railway track for past three years. The track was constructed about 20 years ago. However, the protection measures are not able to control the recurring slope failures now. It leads to a loss to Indian Railway and its passengers ultimately leading to wastage of time and money. The slopes along Rayagada-Koraput track include both rock and soil slopes. The rock types include mainly Khondalite and Charnockite whereas soil slopes are mainly composed of laterite ranging from less weathered to highly weathered laterite. The field studies were carried out in one of the critical slope. Field study was followed by the kinematic analysis to assess the type of failure. Slake Durability test, Uniaxial Compression test, specific gravity test and triaxial test were done on rock samples to calculate and assess properties such as weathering index, unconfined compressive strength, density, cohesion, and friction angle. Following all the laboratory tests, rock mass rating was calculated. Further, from Kinematic analysis and Rock Mass Ratingbasic, Slope Mass Rating was proposed for each slope. The properties obtained were used to do the slope stability simulations using finite element method based modelling. After all the results, suitable protection measures, to prevent the loss due to slope failure, were suggested using the relation between Slope Mass Rating and protection measures.Keywords: landslides, slope stability, rock mass rating, slope mass rating, numerical simulation
Procedia PDF Downloads 1845820 Vibration Analysis of Stepped Nanoarches with Defects
Authors: Jaan Lellep, Shahid Mubasshar
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A numerical solution is developed for simply supported nanoarches based on the non-local theory of elasticity. The nanoarch under consideration has a step-wise variable cross-section and is weakened by crack-like defects. It is assumed that the cracks are stationary and the mechanical behaviour of the nanoarch can be modeled by Eringen’s non-local theory of elasticity. The physical and thermal properties are sensitive with respect to changes of dimensions in the nano level. The classical theory of elasticity is unable to describe such changes in material properties. This is because, during the development of the classical theory of elasticity, the speculation of molecular objects was avoided. Therefore, the non-local theory of elasticity is applied to study the vibration of nanostructures and it has been accepted by many researchers. In the non-local theory of elasticity, it is assumed that the stress state of the body at a given point depends on the stress state of each point of the structure. However, within the classical theory of elasticity, the stress state of the body depends only on the given point. The system of main equations consists of equilibrium equations, geometrical relations and constitutive equations with boundary and intermediate conditions. The system of equations is solved by using the method of separation of variables. Consequently, the governing differential equations are converted into a system of algebraic equations whose solution exists if the determinant of the coefficients of the matrix vanishes. The influence of cracks and steps on the natural vibration of the nanoarches is prescribed with the aid of additional local compliance at the weakened cross-section. An algorithm to determine the eigenfrequencies of the nanoarches is developed with the help of computer software. The effects of various physical and geometrical parameters are recorded and drawn graphically.Keywords: crack, nanoarches, natural frequency, step
Procedia PDF Downloads 1285819 Currently Use Pesticides: Fate, Availability, and Effects in Soils
Authors: Lucie Bielská, Lucia Škulcová, Martina Hvězdová, Jakub Hofman, Zdeněk Šimek
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The currently used pesticides represent a broad group of chemicals with various physicochemical and environmental properties which input has reached 2×106 tons/year and is expected to even increases. From that amount, only 1% directly interacts with the target organism while the rest represents a potential risk to the environment and human health. Despite being authorized and approved for field applications, the effects of pesticides in the environment can differ from the model scenarios due to the various pesticide-soil interactions and resulting modified fate and behavior. As such, a direct monitoring of pesticide residues and evaluation of their impact on soil biota, aquatic environment, food contamination, and human health should be performed to prevent environmental and economic damages. The present project focuses on fluvisols as they are intensively used in the agriculture but face to several environmental stressors. Fluvisols develop in the vicinity of rivers by the periodic settling of alluvial sediments and periodic interruptions to pedogenesis by flooding. As a result, fluvisols exhibit very high yields per area unit, are intensively used and loaded by pesticides. Regarding the floods, their regular contacts with surface water arise from serious concerns about the surface water contamination. In order to monitor pesticide residues and assess their environmental and biological impact within this project, 70 fluvisols were sampled over the Czech Republic and analyzed for the total and bioaccessible amounts of 40 various pesticides. For that purpose, methodologies for the pesticide extraction and analysis with liquid chromatography-mass spectrometry technique were developed and optimized. To assess the biological risks, both the earthworm bioaccumulation tests and various types of passive sampling techniques (XAD resin, Chemcatcher, and silicon rubber) were optimized and applied. These data on chemical analysis and bioavailability were combined with the results of soil analysis, including the measurement of basic physicochemical soil properties as well detailed characterization of soil organic matter with the advanced method of diffuse reflectance infrared spectrometry. The results provide unique data on the residual levels of pesticides in the Czech Republic and on the factors responsible for increased pesticide residue levels that should be included in the modeling of pesticide fate and effects.Keywords: currently used pesticides, fluvisoils, bioavailability, Quechers, liquid-chromatography-mass spectrometry, soil properties, DRIFT analysis, pesticides
Procedia PDF Downloads 4635818 Rational Design and Synthesis of 2D/3D Conjugated Porous Polymers via Facile and 'Greener' Direct Arylation Polycondensation
Authors: Hassan Bohra, Mingfeng Wang
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Conjugated porous polymers (CPPs) are amorphous, insoluble and highly robust organic semiconductors that have been largely synthesized by traditional transition-metal catalyzed reactions. The distinguishing feature of CPP materials is that they combine microporosity and high surface areas with extended conjugation, making them ideal for versatile applications such as separation, catalysis and energy storage. By applying a modular approach to synthesis, chemical and electronic properties of CPPs can be tailored for specific applications making these materials economical alternatives to inorganic semiconductors. Direct arylation - an environmentally benign alternative to traditional polymerization reactions – is one such reaction that extensively over the last decade for the synthesis of linear p-conjugated polymers. In this report, we present the synthesis and characterization of a new series of robust conjugated porous polymers synthesized by facile direct arylation polymerization of thiophene-flanked acceptor building blocks with multi-brominated aryls with different geometries. We observed that the porosities and morphologies of the polymers are determined by the chemical structure of the aryl bromide used. Moreover, good control of the optical bandgap in the range 2.53 - 1.3 eV could be obtained by using different building blocks. Structure-property relationships demonstrated in this study suggest that direct arylation polymerization is an attractive synthetic tool for the rational design of porous organic materials with tunable photo-physical properties for applications in photocatalysis, energy storage and conversion.Keywords: direct arylation, conjugated porous polymers, triazine, photocatalysis
Procedia PDF Downloads 2945817 Thermoluminescence Characteristic of Nanocrystalline BaSO4 Doped with Europium
Authors: Kanika S. Raheja, A. Pandey, Shaila Bahl, Pratik Kumar, S. P. Lochab
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The subject of undertaking for this paper is the study of BaSO4 nanophosphor doped with Europium in which mainly the concentration of the rare earth impurity Eu (0.05, 0.1, 0.2, 0.5, and 1 mol %) has been varied. A comparative study of the thermoluminescence(TL) properties of the given nanophosphor has also been done using a well-known standard dosimetry material i.e. TLD-100.Firstly, a number of samples were prepared successfully by the chemical co-precipitation method. The whole lot was then compared to a well established standard material (TLD-100) for its TL sensitivity property. BaSO4:Eu ( 0.2 mol%) showed the highest sensitivity out of the lot. It was also found that when compared to the standard TLD-100, BaSo4:Eu (0.2mol%) showed surprisingly high sensitivity for a large range of doses. The TL response curve for all prepared samples has also been studied over a wide range of doses i.e 10Gy to 2kGy for gamma radiation. Almost all the samples of BaSO4:Eu showed a remarkable linearity for a broad range of doses, which is a characteristic feature of a fine TL dosimeter. The graph remained linear even beyond 1kGy for gamma radiation. Thus, the given nanophosphor has been successfully optimised for the concentration of the dopant material to achieve its highest TL sensitivity. Further, the comparative study with the standard material revealed that the current optimised sample shows an astonishingly better TL sensitivity and a phenomenal linear response curve for an incredibly wide range of doses for gamma radiation (Co-60) as compared to the standard TLD-100, which makes the current optimised BaSo4:Eu quite promising as an efficient gamma radiation dosimeter. Lastly, the present phosphor has been optimised for its annealing temperature to acquire the best results while also studying its fading and reusability properties.Keywords: gamma radiation, nanoparticles, radiation dosimetry, thermoluminescence
Procedia PDF Downloads 4305816 Variant Selection and Pre-transformation Phase Reconstruction for Deformation-Induced Transformation in AISI 304 Austenitic Stainless Steel
Authors: Manendra Singh Parihar, Sandip Ghosh Chowdhury
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Austenitic stainless steels are widely used and give a good combination of properties. When this steel is plastically deformed, a phase transformation of the metastable Face Centred Cubic Austenite to the stable Body Centred Cubic (α’) or to the Hexagonal close packed (ԑ) martensite may occur, leading to the enhancement in the mechanical properties like strength. The work was based on variant selection and corresponding texture analysis for the strain induced martensitic transformation during deformation of the parent austenite FCC phase to form the product HCP and the BCC martensite phases separately, obeying their respective orientation relationships. The automated method for reconstruction of the parent phase orientation using the EBSD data of the product phase orientation is done using the MATLAB and TSL-OIM software. The method of triplets was used which involves the formation of a triplet of neighboring product grains having a common variant and linking them using a misorientation-based criterion. This led to the proper reconstruction of the pre-transformation phase orientation data and thus to its micro structure and texture. The computational speed of current method is better compared to the previously used methods of reconstruction. The reconstruction of austenite from ԑ and α’ martensite was carried out for multiple samples and their IPF images, pole figures, inverse pole figures and ODFs were compared. Similar type of results was observed for all samples. The comparison gives the idea for estimating the correct sequence of the transformation i.e. γ → ε → α’ or γ → α’, during deformation of AISI 304 austenitic stainless steel.Keywords: variant selection, reconstruction, EBSD, austenitic stainless steel, martensitic transformation
Procedia PDF Downloads 4895815 Influence of Confinement on Phase Behavior in Unconventional Gas Condensate Reservoirs
Authors: Szymon Kuczynski
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Poland is characterized by the presence of numerous sedimentary basins and hydrocarbon provinces. Since 2006 exploration for hydrocarbons in Poland become gradually more focus on new unconventional targets, particularly on the shale gas potential of the Upper Ordovician and Lower Silurian in the Baltic-Podlasie-Lublin Basin. The first forecast prepared by US Energy Information Administration in 2011 indicated to 5.3 Tcm of natural gas. In 2012, Polish Geological Institute presented its own forecast which estimated maximum reserves on 1.92 Tcm. The difference in the estimates was caused by problems with calculations of the initial amount of adsorbed, as well as free, gas trapped in shale rocks (GIIP - Gas Initially in Place). This value is dependent from sorption capacity, gas saturation and mutual interactions between gas, water, and rock. Determination of the reservoir type in the initial exploration phase brings essential knowledge, which has an impact on decisions related to the production. The study of porosity impact for phase envelope shift eliminates errors and improves production profitability. Confinement phenomenon affects flow characteristics, fluid properties, and phase equilibrium. The thermodynamic behavior of confined fluids in porous media is subject to the basic considerations for industrial applications such as hydrocarbons production. In particular the knowledge of the phase equilibrium and the critical properties of the contained fluid is essential for the design and optimization of such process. In pores with a small diameter (nanopores), the effect of the wall interaction with the fluid particles becomes significant and occurs in shale formations. Nano pore size is similar to the fluid particles’ diameter and the area of particles which flow without interaction with pore wall is almost equal to the area where this phenomenon occurs. The molecular simulation studies have shown an effect of confinement to the pseudo critical properties. Therefore, the critical parameters pressure and temperature and the flow characteristics of hydrocarbons in terms of nano-scale are under the strong influence of fluid particles with the pore wall. It can be concluded that the impact of a single pore size is crucial when it comes to the nanoscale because there is possible the above-described effect. Nano- porosity makes it difficult to predict the flow of reservoir fluid. Research are conducted to explain the mechanisms of fluid flow in the nanopores and gas extraction from porous media by desorption.Keywords: adsorption, capillary condensation, phase envelope, nanopores, unconventional natural gas
Procedia PDF Downloads 3395814 Spatiotemporal Variation Characteristics of Soil pH around the Balikesir City, Turkey
Authors: Çağan Alevkayali, Şermin Tağil
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Determination of soil pH surface distribution in urban areas is substantial for sustainable development. Changes on soil properties occur due to functions on performed in agriculture, industry and other urban functions. Soil pH is important to effect on soil productivity which based on sensitive and complex relation between plant and soil. Furthermore, the spatial variability of soil reaction is necessary to measure the effects of urbanization. The objective of this study was to explore the spatial variation of soil pH quality and the influence factors of human land use on soil Ph around Balikesir City using data for 2015 and Geographic Information Systems (GIS). For this, soil samples were taken from 40 different locations, and collected with the method of "Systematic Random" from the pits at 0-20 cm depths, because anthropologic sourced pollutants accumulate on upper layers of soil. The study area was divided into a grid system with 750 x 750 m. GPS was used to determine sampling locations, and Inverse Distance Weighting (IDW) interpolation technique was used to analyze the spatial distribution of pH in the study area and to predict the variable values of un-exampled places with the help from the values of exampled places. Natural soil acidity and alkalinity depend on interaction between climate, vegetation, and soil geological properties. However, analyzing soil pH is important to indirectly evaluate soil pollution caused by urbanization and industrialization. The result of this study showed that soil pH around the Balikesir City was neutral, in generally, with values were between 6.5 and 7.0. On the other hand, some slight changes were demonstrated around open dump areas and the small industrial sites. The results obtained from this study can be indicator of important soil problems and this data can be used by ecologists, planners and managers to protect soil supplies around the Balikesir City.Keywords: Balikesir, IDW, GIS, spatial variability, soil pH, urbanization
Procedia PDF Downloads 3225813 Assessing the Potential of a Waste Material for Cement Replacement and the Effect of Its Fineness in Soft Soil Stabilisation
Authors: Hassnen M. Jafer, W. Atherton, F. Ruddock
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This paper represents the results of experimental work to investigate the suitability of a waste material (WM) for soft soil stabilisation. In addition, the effect of particle size distribution (PSD) of the waste material on its performance as a soil stabiliser was investigated. The WM used in this study is produced from the incineration processes in domestic energy power plant and it is available in two different grades of fineness (coarse waste material (CWM) and fine waste material (FWM)). An intermediate plasticity silty clayey soil with medium organic matter content has been used in this study. The suitability of the CWM and FWM to improve the physical and engineering properties of the selected soil was evaluated dependant on the results obtained from the consistency limits, compaction characteristics (optimum moisture content (OMC) and maximum dry density (MDD)); along with the unconfined compressive strength test (UCS). Different percentages of CWM were added to the soft soil (3, 6, 9, 12 and 15%) to produce various admixtures. Then the UCS test was carried out on specimens under different curing periods (zero, 7, 14, and 28 days) to find the optimum percentage of CWM. The optimum and other two percentages (either side of the optimum content) were used for FWM to evaluate the effect of the fineness of the WM on UCS of the stabilised soil. Results indicated that both types of the WM used in this study improved the physical properties of the soft soil where the index of plasticity (IP) was decreased significantly. IP was decreased from 21 to 13.64 and 13.10 with 12% of CWM and 15% of FWM respectively. The results of the unconfined compressive strength test indicated that 12% of CWM was the optimum and this percentage developed the UCS value from 202kPa to 500kPa for 28 days cured samples, which is equal, approximately 2.5 times the UCS value for untreated soil. Moreover, this percentage provided 1.4 times the value of UCS for stabilized soil-CWA by using FWM which recorded just under 700kPa after 28 days curing.Keywords: soft soil stabilisation, waste materials, fineness, unconfined compressive strength
Procedia PDF Downloads 2695812 Bis-Azlactone Based Biodegradable Poly(Ester Amide)s: Design, Synthesis and Study
Authors: Kobauri Sophio, Kantaria Tengiz, Tugushi David, Puiggali Jordi, Katsarava Ramaz
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Biodegradable biomaterials (BB) are of high interest for numerous applications in modern medicine as resorbable surgical materials and drug delivery systems. This kind of materials can be cleared from the body after the fulfillment of their function that excludes a surgical intervention for their removal. One of the most promising BBare amino acids based biodegradable poly(ester amide)s (PEAs) which are composed of naturally occurring (α-amino acids) and non-toxic building blocks such as fatty diols and dicarboxylic acids. Key bis-nucleophilic monomers for synthesizing the PEAs are diamine-diesters-di-p-toluenesulfonic acid salts of bis-(α-amino acid)-alkylenediesters (TAADs) which form the PEAs after step-growth polymerization (polycondensation) with bis-electrophilic counter-partners - activated diesters of dicarboxylic acids. The PEAs combine all advantages of the 'parent polymers' – polyesters (PEs) and polyamides (PAs): Ability of biodegradation (PEs), a high affinity with tissues and a wide range of desired mechanical properties (PAs). The scopes of applications of thePEAs can substantially be expanded by their functionalization, e.g. through the incorporation of hydrophobic fragments into the polymeric backbones. Hydrophobically modified PEAs can form non-covalent adducts with various compounds that make them attractive as drug carriers. For hydrophobic modification of the PEAs, we selected so-called 'Azlactone Method' based on the application of p-phenylene-bis-oxazolinons (bis-azlactones, BALs) as active bis-electrophilic monomers in step-growth polymerization with TAADs. Interaction of BALs with TAADs resulted in the PEAs with low MWs (Mw2,800-19,600 Da) and poor material properties. The high-molecular-weight PEAs (Mw up to 100,000) with desirable material properties were synthesized after replacement of a part of BALs with activated diester - di-p-nitrophenylsebacate, or a part of TAAD with alkylenediamine – 1,6-hexamethylenediamine. The new hydrophobically modified PEAs were characterized by FTIR, NMR, GPC, and DSC. It was shown that after the hydrophobic modification the PEAs retain the biodegradability (in vitro study catalyzed by α-chymptrypsin and lipase), and are of interest for constructing resorbable surgical and pharmaceutical devices including drug delivering containers such as microspheres. The new PEAs are insoluble in hydrophobic organic solvents such as chloroform or dichloromethane (swell only) that allowed elaborating a new technology of fabricating microspheres.Keywords: amino acids, biodegradable polymers, bis-azlactones, microspheres
Procedia PDF Downloads 1755811 Assessment of Functional Properties and Antioxidant Capacity Murta (Ugni molinae T.) Berry Subjected to Different Drying Methods
Authors: Liliana Zura-Brravo, Antonio Vega-Galvez, Roberto Lemus-Mondaca, Jessica Lopez
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Murta (Ugni molinae T.) is an endemic fruit of Southern Chile, possesses qualities exceptional as its high antioxidants content, that make it increasingly more appreciated for marketing. Dehydration has the potential providing safe food products through the decreased activity water while maintaining their functional properties. The objective of this study was to evaluate the effect of different drying methods on the antioxidant capacity (AC), total flavonoid content (TFC), rehydration indexes and texture the dried murta berry. Five drying technologies were used: convective drying, vacuum drying, sun-air drying, infrared drying and freezing-drying. The antioxidant capacity was measured by the ORAC method, CFT was determined by spectrophotometry, rehydration capacity (CR) and water retention (WHC) by gravimetry, texture profile (TPA) by a texture analyzer TA-XT2 and microstructure by SEM. The results showed that the lyophilized murta had smaller losses AC and TFC with values of 2886.27 routine mg rutin/ 100 g dm and 23359.99 μmol ET/100 g dm, respectively. According to the rehydration indexes, these were affected by the drying methods, where the maximum value of WHC was 92.60 g retained water/100 g sample for the vacuum drying, and the lowest value of CR was 1.43 g water absorbed/g dm for the sun-air drying. Furthermore, the microstructure and TPA showed that lyophilized samples had characteristics similar to the fresh sample. Therefore, it is possible to mention that lyophilization achieved greater extent preserving the characteristics of the murta samples, showing that this method can be used in the food industry and encourage the consumption of dried fruit and thus give it greater added value.Keywords: antioxidant, drying method, flavonoid, murta berry, texture
Procedia PDF Downloads 3035810 Impact of Unusual Dust Event on Regional Climate in India
Authors: Kanika Taneja, V. K. Soni, Kafeel Ahmad, Shamshad Ahmad
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A severe dust storm generated from a western disturbance over north Pakistan and adjoining Afghanistan affected the north-west region of India between May 28 and 31, 2014, resulting in significant reductions in air quality and visibility. The air quality of the affected region degraded drastically. PM10 concentration peaked at a very high value of around 1018 μgm-3 during dust storm hours of May 30, 2014 at New Delhi. The present study depicts aerosol optical properties monitored during the dust days using ground based multi-wavelength Sky radiometer over the National Capital Region of India. High Aerosol Optical Depth (AOD) at 500 nm was observed as 1.356 ± 0.19 at New Delhi while Angstrom exponent (Alpha) dropped to 0.287 on May 30, 2014. The variation in the Single Scattering Albedo (SSA) and real n(λ) and imaginary k(λ) parts of the refractive index indicated that the dust event influences the optical state to be more absorbing. The single scattering albedo, refractive index, volume size distribution and asymmetry parameter (ASY) values suggested that dust aerosols were predominant over the anthropogenic aerosols in the urban environment of New Delhi. The large reduction in the radiative flux at the surface level caused significant cooling at the surface. Direct Aerosol Radiative Forcing (DARF) was calculated using a radiative transfer model during the dust period. A consistent increase in surface cooling was evident, ranging from -31 Wm-2 to -82 Wm-2 and an increase in heating of the atmosphere from 15 Wm-2 to 92 Wm-2 and -2 Wm-2 to 10 Wm-2 at top of the atmosphere.Keywords: aerosol optical properties, dust storm, radiative transfer model, sky radiometer
Procedia PDF Downloads 3775809 A Vehicle Detection and Speed Measurement Algorithm Based on Magnetic Sensors
Authors: Panagiotis Gkekas, Christos Sougles, Dionysios Kehagias, Dimitrios Tzovaras
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Cooperative intelligent transport systems (C-ITS) can greatly improve safety and efficiency in road transport by enabling communication, not only between vehicles themselves but also between vehicles and infrastructure. For that reason, traffic surveillance systems on the road are of great importance. This paper focuses on the development of an on-road unit comprising several magnetic sensors for real-time vehicle detection, movement direction, and speed measurement calculations. Magnetic sensors can feel and measure changes in the earth’s magnetic field. Vehicles are composed of many parts with ferromagnetic properties. Depending on sensors’ sensitivity, changes in the earth’s magnetic field caused by passing vehicles can be detected and analyzed in order to extract information on the properties of moving vehicles. In this paper, we present a prototype algorithm for real-time, high-accuracy, vehicle detection, and speed measurement, which can be implemented as a portable, low-cost, and non-invasive to existing infrastructure solution with the potential to replace existing high-cost implementations. The paper describes the algorithm and presents results from its preliminary lab testing in a close to real condition environment. Acknowledgments: Work presented in this paper was co-financed by the European Regional Development Fund of the European Union and Greek national funds through the Operational Program Competitiveness, Entrepreneurship, and Innovation (call RESEARCH–CREATE–INNOVATE) under contract no. Τ1EDK-03081 (project ODOS2020).Keywords: magnetic sensors, vehicle detection, speed measurement, traffic surveillance system
Procedia PDF Downloads 1215808 Development of the New York Misophonia Scale: Implications for Diagnostic Criteria
Authors: Usha Barahmand, Maria Stalias, Abdul Haq, Esther Rotlevi, Ying Xiang
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Misophonia is a condition in which specific repetitive oral, nasal, or other sounds and movements made by humans trigger impulsive aversive reactions of irritation or disgust that instantly become anger. A few measures exist for the assessment of misophonia, but each has some limitations, and evidence for a formal diagnosis is still lacking. The objective of this study was to develop a reliable and valid measure of misophonia for use in the general population. Adopting a purely descriptive approach, this study focused on developing a self-report measure using all triggers and reactions identified in previous studies on misophonia. A measure with two subscales, one assessing the aversive quality of various triggers and the other assessing reactions of individuals, was developed. Data were gathered from a large sample of both men and women ranging in age from 18 to 65 years. Exploratory factor analysis revealed three main triggers: oral/nasal sounds, hand and leg movements, and environmental sounds. Two clusters of reactions also emerged: nonangry attempts to avoid the impact of the aversive stimuli and angry attempts to stop the aversive stimuli. The examination of the psychometric properties of the scale revealed its internal consistency and test-retest reliability to be excellent. The scale was also found to have very good concurrent and convergent validity. Significant annoyance and disgust in response to the triggers were reported by 12% of the sample, although for some specific triggers, rates as high as 31% were also reported. These findings have implications for the delineation of the criteria for identifying misophonia as a clinical condition.Keywords: adults, factor analysis, misophonia, psychometric properties, scale
Procedia PDF Downloads 2075807 Fuzzy Implicative Pseudo-Ideals of Pesudo-BCK Algebras
Authors: Alireza Gilani
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In this paper, we consider the fuzzification of implicative pseudo-ideal in a pseudo-BCK algebra, and then we investigate some of their properties. We prove that the family of fuzzy implicative pseudo-ideal is completely distributive lattice.Keywords: BCK-algebra, pseudo-BCK algebra, pseudo-ideal, implicative pseudo-ideal
Procedia PDF Downloads 4015806 Free Radical Scavenging, Antioxidant Activity, Phenolic, Alkaloids Contents and Inhibited Properties against α-Amylase and Invertase Enzymes of Stem Bark Extracts Coula edulis B
Authors: Eric Beyegue, Boris Azantza, Judith Laure Ngondi, Julius E. Oben
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Background: It is clearly that phytochemical constituents of plants in relation exhibit free radical scavenging, antioxidant and glycosylation properties. This study investigated the in vitro antioxidant and free radical scavenging, inhibited activities against α-amylase and invertase enzymes of stem bark extracts C. edulis (Olacaceae). Methods: Four extracts (hexane, dichloromethane, ethanol and aqueous) from the barks of C. edulis were used in this study. Colorimetric in vitro methods were using for evaluate free radical scavenging activity DPPH, ABTS, NO, OH, antioxidant capacity, glycosylation activity, inhibition of α-amylase and invertase activities, phenolic, flavonoid and alkaloid contents. Results: C. edulis extracts (CEE) had a higher scavenging potential on the 2, 2-diphenyl-1-picrylhydrazyl (DPPH), hydroxyl (OH), nitrite oxide (NO), 2, 2-azinobis (3-ethylbenzthiazoline)-6-sulfonic acid (ABTS) radicals and glucose scavenging with the IC50 varied between 41.95 and 36694.43 µg/ml depending on the solvent of extraction. The ethanol extract of C. edulis stem bark (CE EtOH) showed the highest polyphenolic (289.10 + 30.32), flavonoid (1.12 + 0.09) and alkaloids (18.47 + 0.16) content. All the tested extracts demonstrated a relative high inhibition potential against α-amylase and invertase digestive enzymes activities. Conclusion: This study suggests that CEE exhibited higher antioxidant potential and significant inhibition potential against digestive enzymes.Keywords: Coula edulis, antioxidant, scavenging activity, amylase, invertase
Procedia PDF Downloads 3515805 Screening of Potential Cytotoxic Activities of Some Medicinal Plants of Saudi Arabia
Authors: Syed Farooq Adil, Merajuddinkhan, Mujeeb Khan, Hamad Z. Alkhathlan
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Phytochemicals from plant extracts belong to an important source of natural products which have demonstrated excellent cytotoxic activities. However, plants of different origins exhibit diverse chemical compositions and bioactivities. Therefore, the discovery of plants based new anticancer agents from different parts of the world is always challenging. In this study, methanolic extracts of different parts of 11 plants from Saudi Arabia have been tested in vitro for their anticancer potential on human liver cancer cell line (HepG2). Particularly, for this study, plants from Asteraceae, Resedaceae, and Polygonaceae families were chosen on the basis of locally available ethnobotanical data and their medicinal properties. Among 12 tested extract samples, three samples obtained from Artemisia monosperma stem, Ochradenus baccatus aerial parts, and Pulicaria glutinosa stem have demonstrated interesting cytotoxic activities with a cell viability of 29.3%, 28.4% and 24.2%, respectively. Whereas, four plant extracts including Calendula arvensis aerial parts, Scorzonera musilii whole plant, A. monosperma leaves show moderate anticancer properties bearing a cell viability ranging from 11.9 to 16.7%. The remaining extracts have shown poor cytotoxic activities. Subsequently, GC-MS analysis of methanolic extracts of the four most active plants extracts such as C. comosum, O. baccatus, P. glutinosa and A. monosperma detected the presence of 41 phytomolecules. Among which 3-(4-hydroxyphenyl) propionitrile (1), 8,11-octadecadiynoic acid methyl ester (2), 6,7-dimethoxycoumarin (3), and 1-(2-hydroxyphenyl) ethenone (4) were found to be the lead compounds of C. comosum, O. baccatus P. glutinosa and A. monosperma, respectively.Keywords: medicinal plants, asteraceae, polygonaceae, hepg2
Procedia PDF Downloads 1275804 A Comparative Time-Series Analysis and Deep Learning Projection of Innate Radon Gas Risk in Canadian and Swedish Residential Buildings
Authors: Selim M. Khan, Dustin D. Pearson, Tryggve Rönnqvist, Markus E. Nielsen, Joshua M. Taron, Aaron A. Goodarzi
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Accumulation of radioactive radon gas in indoor air poses a serious risk to human health by increasing the lifetime risk of lung cancer and is classified by IARC as a category one carcinogen. Radon exposure risks are a function of geologic, geographic, design, and human behavioural variables and can change over time. Using time series and deep machine learning modelling, we analyzed long-term radon test outcomes as a function of building metrics from 25,489 Canadian and 38,596 Swedish residential properties constructed between 1945 to 2020. While Canadian and Swedish properties built between 1970 and 1980 are comparable (96–103 Bq/m³), innate radon risks subsequently diverge, rising in Canada and falling in Sweden such that 21st Century Canadian houses show 467% greater average radon (131 Bq/m³) relative to Swedish equivalents (28 Bq/m³). These trends are consistent across housing types and regions within each country. The introduction of energy efficiency measures within Canadian and Swedish building codes coincided with opposing radon level trajectories in each nation. Deep machine learning modelling predicts that, without intervention, average Canadian residential radon levels will increase to 176 Bq/m³ by 2050, emphasizing the importance and urgency of future building code intervention to achieve systemic radon reduction in Canada.Keywords: radon health risk, time-series, deep machine learning, lung cancer, Canada, Sweden
Procedia PDF Downloads 855803 Absorption and Carrier Transport Properties of Doped Hematite
Authors: Adebisi Moruf Ademola
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Hematite (Fe2O3),commonly known as ‘rust’ which usually surfaced on metal when exposed to some climatic materials. This emerges as a promising candidate for photoelectrochemical (PEC) water splitting due to its favorable physiochemical properties of the narrow band gap (2.1–2.2 eV), chemical stability, nontoxicity, abundance, and low cost. However, inherent limitations such as short hole diffusion length (2–4 nm), high charge recombination rate, and slow oxygen evolution reaction kinetics inhibit the PEC performances of a-Fe2O3 photoanodes. As such, given the narrow bandgap enabling excellent optical absorption, increased charge carrier density and accelerated surface oxidation reaction kinetics become the key points for improved photoelectrochemical performances for a-Fe2O3 photoanodes and metal ion doping as an effective way to promote charge transfer by increasing donor density and improving the electronic conductivity of a-Fe2O3. Hematite attracts enormous efforts with a number of metal ions (Ti, Zr, Sn, Pt ,etc.) as dopants. A facile deposition-annealing process showed greatly enhanced PEC performance due to the increased donor density and reduced electron-hole recombination at the time scale beyond a few picoseconds. Zr doping was also found to enhance the PEC performance of a-Fe2O3 nanorod arrays by reducing the rate of electron-hole recombination. Slow water oxidation reaction kinetics, another main factor limiting the PEC water splitting efficiency of aFe2O3 as photoanodes, was previously found to be effectively improved by surface treatment.Keywords: deposition-annealing, hematite, metal ion doping, nanorod
Procedia PDF Downloads 2205802 Saponins vs Anthraquinones: Different Chemicals, Similar Ecological Roles in Marine Symbioses
Authors: Guillaume Caulier, Lola Brasseur, Patrick Flammang, Pascal Gerbaux, Igor Eeckhaut
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Saponins and quinones are two major groups of secondary metabolites widely distributed in the biosphere. More specifically, triterpenoid saponins and anthraquinones are mainly found in a wide variety of plants, bacteria and fungi. In the animal kingdom, these natural organic compounds are rare and only found in small quantities in arthropods, marine sponges and echinoderms. In this last group, triterpenoid saponins are specific to holothuroids (sea cucumbers) while anthraquinones are the chemical signature of crinoids (feather stars). Depending on the species, they present different molecular cocktails. Despite presenting different chemical properties, these molecules share numerous similarities. This study compares the biological distribution, the pharmacological effects and the ecological roles of holothuroid saponins and crinoid anthraquinones. Both of them have been defined as allomones repelling predators and parasites (i.e. chemical defense) and have interesting pharmacological properties (e.g. anti-bacterial, anti-fungal, anti-cancer). Our study investigates the chemical ecology of two symbiotic associations models; between the snapping shrimp Synalpheus stimpsonii associated with crinoids and the Harlequin crab Lissocarcinus orbicularis associated with holothuroids. Using behavioral experiments in olfactometers, chemical extractions and mass spectrometry analyses, we discovered that saponins and anthraquinones present a second ecological role: the attraction of obligatory symbionts towards their hosts. They can, therefore, be defined as kairomones. This highlights a new paradigm in marine chemical ecology: Chemical repellents are attractants to obligatory symbionts because they constitute host specific chemical signatures.Keywords: anthraquinones, kairomones, marine symbiosis, saponins, attractant
Procedia PDF Downloads 1995801 Quantum Chemical Prediction of Standard Formation Enthalpies of Uranyl Nitrates and Its Degradation Products
Authors: Mohamad Saab, Florent Real, Francois Virot, Laurent Cantrel, Valerie Vallet
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All spent nuclear fuel reprocessing plants use the PUREX process (Plutonium Uranium Refining by Extraction), which is a liquid-liquid extraction method. The organic extracting solvent is a mixture of tri-n-butyl phosphate (TBP) and hydrocarbon solvent such as hydrogenated tetra-propylene (TPH). By chemical complexation, uranium and plutonium (from spent fuel dissolved in nitric acid solution), are separated from fission products and minor actinides. During a normal extraction operation, uranium is extracted in the organic phase as the UO₂(NO₃)₂(TBP)₂ complex. The TBP solvent can form an explosive mixture called red oil when it comes in contact with nitric acid. The formation of this unstable organic phase originates from the reaction between TBP and its degradation products on the one hand, and nitric acid, its derivatives and heavy metal nitrate complexes on the other hand. The decomposition of the red oil can lead to violent explosive thermal runaway. These hazards are at the origin of several accidents such as the two in the United States in 1953 and 1975 (Savannah River) and, more recently, the one in Russia in 1993 (Tomsk). This raises the question of the exothermicity of reactions that involve TBP and all other degradation products, and calls for a better knowledge of the underlying chemical phenomena. A simulation tool (Alambic) is currently being developed at IRSN that integrates thermal and kinetic functions related to the deterioration of uranyl nitrates in organic and aqueous phases, but not of the n-butyl phosphate. To include them in the modeling scheme, there is an urgent need to obtain the thermodynamic and kinetic functions governing the deterioration processes in liquid phase. However, little is known about the thermodynamic properties, like standard enthalpies of formation, of the n-butyl phosphate molecules and of the UO₂(NO₃)₂(TBP)₂ UO₂(NO₃)₂(HDBP)(TBP) and UO₂(NO₃)₂(HDBP)₂ complexes. In this work, we propose to estimate the thermodynamic properties with Quantum Methods (QM). Thus, in the first part of our project, we focused on the mono, di, and tri-butyl complexes. Quantum chemical calculations have been performed to study several reactions leading to the formation of mono-(H₂MBP), di-(HDBP), and TBP in gas and liquid phases. In the gas phase, the optimal structures of all species were optimized using the B3LYP density functional. Triple-ζ def2-TZVP basis sets were used for all atoms. All geometries were optimized in the gas-phase, and the corresponding harmonic frequencies were used without scaling to compute the vibrational partition functions at 298.15 K and 0.1 Mpa. Accurate single point energies were calculated using the efficient localized LCCSD(T) method to the complete basis set limit. Whenever species in the liquid phase are considered, solvent effects are included with the COSMO-RS continuum model. The standard enthalpies of formation of TBP, HDBP, and H2MBP are finally predicted with an uncertainty of about 15 kJ mol⁻¹. In the second part of this project, we have investigated the fundamental properties of three organic species that mostly contribute to the thermal runaway: UO₂(NO₃)₂(TBP)₂, UO₂(NO₃)₂(HDBP)(TBP), and UO₂(NO₃)₂(HDBP)₂ using the same quantum chemical methods that were used for TBP and its derivatives in both the gas and the liquid phase. We will discuss the structures and thermodynamic properties of all these species.Keywords: PUREX process, red oils, quantum chemical methods, hydrolysis
Procedia PDF Downloads 1885800 Modified Silicates as Dissolved Oxygen Sensors in Water: Structural and Optical Properties
Authors: Andile Mkhohlakali, Tien-Chien Jen, James Tshilongo, Happy Mabowa
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Among different parameters, oxygen is one of the most important analytes of interest, dissolved oxygen (DO) concentration is very crucial and significant for various areas of physical, chemical, and environmental monitoring. Herein we report oxygen-sensitive luminophores -based lanthanum(III) trifluoromethanesulfonate), [La]³⁺ was encapsulated into SiO₂-based xerogel matrix. The nanosensor is composed of organically modified silica nanoparticles, doped with the luminescent oxygen–sensitive lanthanum(III) trifluoromethanesulfonate complex. The precursor materials used for sensing film were triethyl ethoxy silane (TEOS) and (3-Mercaptopropyltriethoxysilane) (MPTMS- TEOS) used for SiO2-baed matrices. Brunauer–Emmett–Teller (BET), and BJH indicate that the SiO₂ transformed from microporous to mesoporous upon the addition of La³⁺ luminophore with increased surface area (SBET). The typical amorphous SiO₂ based xerogels were revealed with X-Ray diffraction (XRD) and Selected Area Electron Diffraction (SAED) analysis. Scanning electron microscope- (SEM) and transmission electron microscope (TEM) showed the porous morphology and reduced particle for SiO₂ and La-SiO₂ xerogels respectively. The existence of elements, siloxane networks, and thermal stability of xerogel was confirmed by energy dispersive spectroscopy (EDS), Fourier-transform infrared spectroscopy (FTIR), and Thermographic analysis (TGA). UV-Vis spectroscopy and photoluminescence (PL) have been used to characterize the optical properties of xerogels. La-SiO₂ demonstrates promising characteristic features of an active sensing film for dissolved oxygen in the water. Keywords: Sol-gel, ORMOSILs, encapsulation, Luminophores quenching, O₂-sensingKeywords: sol-gel, ORMOSILs, luminophores quenching, O₂-sensing
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