Search results for: mineral chemistry

Authors: Kali Prasad Sarma, Sanghita Dutta

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Deepor Beel (DB), the lone Ramsar site and an important wetland of the Brahmaputra valley in the state of Assam. The local people from fourteen peripheral villages traditionally utilize the wetland for harvesting vegetables, flowers, aquatic seeds, medicinal plants, fish, molluscs, fodder for domestic cattle etc. Therefore, it is of great importance to understand the concentration and distribution of trace metals in water-sediment system of the beel in order to protect its ecological environment. DB lies between26°05′26′′N to 26°09′26′′N latitudes and 90°36′39′′E to 91°41′25′′E longitudes. Water samples from the surface layer of water up to 40cm deep and sediment samples from the top 5cm layer of surface sediments were collected. The trace metals in waters and sediments were analysed using ICP-OES. The organic Carbon was analysed using the TOC analyser. The different mineral present in the sediments were confirmed by X-ray diffraction method (XRD). SEM images were recorded for the samples using SEM, attached with energy dispersive X-ray unit, with an accelerating voltage of 20 kv. All the statistical analyses were performed using SPSS20.0 for windows. In the present research, distribution, source apportionment, temporal and spatial variability, extent of pollution and the ecological risk of eight toxic trace metals in sediments and water of DB were investigated. The average concentrations of chromium(Cr) (both the seasons), copper(Cu) and lead(Pb) (pre-monsoon) and zinc(Zn) and cadmium(Cd) (post-monsoon) in sediments were higher than the consensus based threshold concentration(TEC). The persistent exposure of toxic trace metals in sediments pose a potential threat, especially to sediment dwelling organisms. The degree of pollution in DB sediments for Pb, Cobalt (Co) Zn, Cd, Cr, Cu and arsenic (As) was assessed using Enrichment Factor (EF), Geo-accumulation index (Igeo) and Pollution Load Index (PLI). The results indicated that contamination of surface sediments in DB is dominated by Pb and Cd and to a lesser extent by Co, Fe, Cu, Cr, As and Zn. A significant positive correlation among the pairs of element Co/Fe, Zn/As in water, and Cr/Zn, Fe/As in sediments indicates similar source of origin of these metals. The effects of interaction among trace metals between water and sediments shows significant variations (F =94.02, P < 0.001), suggesting maximum mobility of trace metals in DB sediments and water. The source apportionment of the heavy metals was carried out using Principal Component Analysis (PCA). SEM-EDS detects the presence of Cd, Cu, Cr, Zn, Pb, As and Fe in the sediment sample. The average concentration of Cd, Zn, Pb and As in the bed sediments of DB are found to be higher than the crustal abundance. The EF values indicate that Cd and Pb are significantly enriched. From source apportionment studies of the eight metals using PCA revealed that Cd was anthropogenic in origin; Pb, As, Cr, and Zn had mixed sources; whereas Co, Cu and Fe were natural in origin.

Keywords: Deepor Beel, enrichment factor, principal component analysis, trace metals

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Authors: Nihan Nugay, Nur Cicek Kekec, Kalman Toth, Turgut Nugay, Joseph P. Kennedy

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In recent years, polyurethane structures are paving the way for elastomer usage in biology, human medicine, and biomedical application areas. Polyurethanes having a combination of high oxidative and hydrolytic stability and excellent mechanical properties are focused due to enhancing the usage of PUs especially for implantable medical device application such as cardiac-assist. Currently, unique polyurethanes consisting of polyisobutylenes as soft segments and conventional hard segments, named as PIB-based PUs, are developed with precise NCO/OH stoichiometry (∽1.05) for obtaining PIB-based PUs with enhanced properties (i.e., tensile stress increased from ∽11 to ∽26 MPa and elongation from ∽350 to ∽500%). Static and dynamic mechanical properties were optimized by examining stress-strain graphs, self-organization and crystallinity (XRD) traces, rheological (DMA, creep) profiles and thermal (TGA, DSC) responses. Annealing procedure was applied for PIB-based PUs. Annealed PIB-based PU shows ∽26 MPa tensile strength, ∽500% elongation, and ∽77 Microshore hardness with excellent hydrolytic and oxidative stability. The surface characters of them were examined with AFM and contact angle measurements. Annealed PIB-based PU exhibits the higher segregation of individual segments and surface hydrophobicity thus annealing significantly enhances hydrolytic and oxidative stability by shielding carbamate bonds by inert PIB chains. According to improved surface and microstructure characters, greater efforts are focused on analyzing protein adsorption and calcification profiles. In biomedical applications especially for cardiological implantations, protein adsorption inclination on polymeric heart valves is undesirable hence protein adsorption from blood serum is followed by platelet adhesion and subsequent thrombus formation. The protein adsorption character of PIB-based PU examines by applying Bradford assay in fibrinogen and bovine serum albumin solutions. Like protein adsorption, calcium deposition on heart valves is very harmful because vascular calcification has been proposed activation of osteogenic mechanism in the vascular wall, loss of inhibitory factors, enhance bone turnover and irregularities in mineral metabolism. The calcium deposition on films are characterized by incubating samples in simulated body fluid solution and examining SEM images and XPS profiles. PIB-based PUs are significantly more resistant to hydrolytic-oxidative degradation, protein adsorption and calcium deposition than ElastEonTM E2A, a commercially available PDMS-based PU, widely used for biomedical applications.

Keywords: biomedical application, calcification, polyisobutylene, polyurethane, protein adsorption

Procedia PDF Downloads 233

Authors: Rebecca Bach, Evgenia Kanli, Nihat Kiziltoprak, Linda Hildebrand, Ulrich Knaack, Jens Schneider

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The building industry has a high demand for resources and at the same time is responsible for a significant amount of waste created worldwide. Today's building components need to contribute to the protection of natural resources without creating waste. This is defined in the product development phase and impacts the product’s degree of being cycle-oriented. Paper-based materials show advantage due to their renewable origin and their ability to incorporate different functions. Besides the ecological aspects like renewable origin and recyclability the main advantages of paper materials are its light-weight but stiff structure, the optimized production processes and good insulation values. The main deficits from building technology’s perspective are the material's vulnerability to humidity and water as well as inflammability. On material level, those problems can be solved by coatings or through material modification. On construction level intelligent setup and layering of a building component can improve and also solve these issues. The target of the present work is to provide an overview of developed building components and construction typologies mainly made from paper materials. The research is structured in four parts: (1) functions and requirements, (2) preselection of paper-based materials, (3) development of building components and (4) evaluation. As part of the research methodology at first the needs of the building sector are analyzed with the aim to define the main areas of application and consequently the requirements. Various paper materials are tested in order to identify to what extent the requirements are satisfied and determine potential optimizations or modifications, also in combination with other construction materials. By making use of the material’s potentials and solving the deficits on material and on construction level, building components and construction typologies are developed. The evaluation and the calculation of the structural mechanics and structural principals will show that different construction typologies can be derived. Profiles like paper tubes can be used at best for skeleton constructions. Massive structures on the other hand can be formed by plate-shaped elements like solid board or honeycomb. For insulation purposes corrugated cardboard or cellulose flakes have the best properties, while layered solid board can be applied to prevent inner condensation. Enhancing these properties by material combinations for instance with mineral coatings functional constructions mainly out of paper materials were developed. In summary paper materials offer a huge variety of possible applications in the building sector. By these studies a general base of knowledge about how to build with paper was developed and is to be reinforced by further research.

Keywords: construction typologies, cycle-oriented construction, innovative building material, paper materials, renewable resources

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Authors: Anton G. Kalmykov, Andrew Yu. Bychkov, Georgy A. Kalmykov

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Nowadays, most oil reserves in Russia and all over the world are hard to recover. That is the reason oil companies are searching for new sources for hydrocarbon production. One of the sources might be high-carbon formations with unconventional reservoirs. Bazhenov formation is a huge source rock formation located in West Siberia, which contains unconventional reservoirs on some of the areas. These reservoirs are formed by secondary processes with low predicting ratio. Only one of five wells is drilled through unconventional reservoirs, in others kerogen has low thermal maturity, and they are of low petroliferous. Therefore, there was a request for tertiary methods for in-situ cracking of kerogen and production of oil. Laboratory experiments of Bazhenov formation rock hydrous pyrolysis were used to investigate features of the oil generation process. Experiments on Bazhenov rocks with a different mineral composition (silica concentration from 15 to 90 wt.%, clays – 5-50 wt.%, carbonates – 0-30 wt.%, kerogen – 1-25 wt.%) and thermal maturity (from immature to late oil window kerogen) were performed in a retort under reservoir conditions. Rock samples of 50 g weight were placed in retort, covered with water and heated to the different temperature varied from 250 to 400°C with the durability of the experiments from several hours to one week. After the experiments, the retort was cooled to room temperature; generated hydrocarbons were extracted with hexane, then separated from the solvent and weighted. The molecular composition of this synthesized oil was then investigated via GC-MS chromatography Characteristics of rock samples after the heating was measured via the Rock-Eval method. It was found, that the amount of synthesized oil and its composition depending on the experimental conditions and composition of rocks. The highest amount of oil was produced at a temperature of 350°C after 12 hours of heating and was up to 12 wt.% of initial organic matter content in the rocks. At the higher temperatures and within longer heating time secondary cracking of generated hydrocarbons occurs, the mass of produced oil is lowering, and the composition contains more hydrocarbons that need to be recovered by catalytical processes. If the temperature is lower than 300°C, the amount of produced oil is too low for the process to be economically effective. It was also found that silica and clay minerals work as catalysts. Selection of heating conditions allows producing synthesized oil with specified composition. Kerogen investigations after heating have shown that thermal maturity increases, but the yield is only up to 35% of the maximum amount of synthetic oil. This yield is the result of gaseous hydrocarbons formation due to secondary cracking and aromatization and coaling of kerogen. Future investigations will allow the increase in the yield of synthetic oil. The results are in a good agreement with theoretical data on kerogen maturation during oil production. Evaluated trends could be tooled up for in-situ oil generation by shale rocks thermal action.

Keywords: Bazhenov formation, fossil fuels, hydropyrolysis, synthetic oil

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Authors: M. H. A. D. de Silva, R. P. Hewawasam, M. A. G. Iresha

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Macrosomia is common in infants born to not only women diagnosed with gestational diabetes mellitus but also non-diabetic obese women. Maternal Body Mass Index (BMI) correlates with the incidence of large for gestational age infants. Obesity has reached epidemic levels in modern societies. During the past two decades, obesity in children and adolescents has risen significantly in Asian populations including Sri Lanka. There is increasing evidence to believe that infants who are born large for gestational age are more likely to be obese in childhood and adolescence and are at risk of cardiovascular and metabolic complications later in life. It is also established that Asians have lower skeletal muscle mass, low bone mineral content and excess body fat for a given BMI indicating a genetic predisposition in the occurrence of obesity. The objective of this study is to determine the effect of maternal weight, weight gain during pregnancy, c-peptide and insulin concentrations in the cord blood on the birth of appropriate for and large for gestational age infants in a tertiary care center in Southern Sri Lanka. Umbilical cord blood was collected from 90 newborns (Male 40, Female 50; gestational age 35-42 weeks) after double clamping the umbilical cord before separation of the placenta and the concentration of insulin and C-peptide were measured by ELISA technique. Anthropometric parameters of the newborn such as birth weight, length, ponderal index, occipital frontal, chest, hip and calf circumferences were measured, and characteristics of the mother were collected. The relationship between insulin, C-peptide and anthropometrics were assessed by Spearman correlation. The multiple logistic regression analysis examined influences of maternal weight, weight gain during pregnancy, C-peptide and insulin concentrations in cord blood as covariates on the birth of large for gestational age infants. A significant difference (P<0.001) was observed between the insulin levels of infants born large for gestational age (18.73 ± 0.52 µlU/ml) and appropriate for gestational age (13.08 ± 0.56 µlU/ml). Consistently, A significant decrease in concentration (41.68%, P<0.001) was observed between C-peptide levels of infants born large for gestational age and appropriate for gestational age. Cord blood insulin and C-peptide levels had a significant correlation with birth weight (r=0.35, P<0.05) of the newborn at delivery. Maternal weight and BMI which are indicators of maternal nutrition were proven to be directly correlated with birth weight and length. To our knowledge, this relationship was investigated for the first time in a Sri Lankan setting and was also evident in our results. This study confirmed the fact that insulin and C-peptide play a major role in regulating fetal growth. According to the results obtained in this study, we can suggest that the increased BMI of the mother has a direct influence on increased maternal insulin secretion, which may subsequently affect cord insulin and C-peptide levels and also birth weight of the infant.

Keywords: C-peptide, insulin, large for gestational age, maternal weight

Procedia PDF Downloads 132

Authors: Maritza Estela Garay-Rodriguez, Mirella Gutierrez-Arzaluz, Miguel Torres-Rodriguez, Violeta Mugica-Alvarez

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Arsenic is an element present in the earth's crust and is dispersed in the environment through natural processes and some anthropogenic activities. Naturally released into the environment through the weathering and erosion of sulphides mineral, some activities such as mining, the use of pesticides or wood preservatives potentially increase the concentration of arsenic in air, water, and soil. The natural arsenic release of a geological material is a threat to the world's drinking water sources. In aqueous phase is found in inorganic form, as arsenate and arsenite mainly, the contamination of groundwater by salts of this element originates what is known as endemic regional hydroarsenicism. The International Agency for Research on Cancer (IARC) categorizes the inorganic As within group I, as a substance with proven carcinogenic action for humans. It has been found the presence of As in groundwater in several countries such as Argentina, Mexico, Bangladesh, Canada and the United States. Regarding the concentration of arsenic in drinking water according to the World Health Organization (WHO) and the Environmental Protection Agency (EPA) establish maximum concentrations of 10 μg L⁻¹. In Mexico, in some states as Hidalgo, Morelos and Michoacán concentrations of arsenic have been found in bodies of water around 1000 μg L⁻¹, a concentration that is well above what is allowed by Mexican regulations with the NOM-127- SSA1-1994 that establishes a limit of 25 μg L⁻¹. Given this problem in Mexico, this research proposes the use of a natural Mexican zeolite (clinoptilolite type) native to the district of Etla in the central valley region of Oaxaca, as an adsorbent for the removal of arsenic. The zeolite was subjected to a conditioning with iron oxide by the precipitation-impregnation method with 0.5 M iron nitrate solution, in order to increase the natural adsorption capacity of this material. The removal of arsenic was carried out in a column with a fixed bed of conditioned zeolite, since it combines the advantages of a conventional filter with those of a natural adsorbent medium, providing a continuous treatment, of low cost and relatively easy to operate, for its implementation in marginalized areas. The zeolite was characterized by XRD, SEM/EDS, and FTIR before and after the arsenic adsorption tests, the results showed that the modification methods used are adequate to prepare adsorbent materials since it does not modify its structure, the results showed that with a particle size of 1.18 mm, an initial concentration of As (V) ions of 1 ppm, a pH of 7 and at room temperature, a removal of 98.7% was obtained with an adsorption capacity of 260 μg As g⁻¹ zeolite. The results obtained indicated that the conditioned zeolite is favorable for the elimination of arsenate in water containing up to 1000 μg As L⁻¹ and could be suitable for removing arsenate from pits of water.

Keywords: adsorption, arsenic, iron conditioning, natural zeolite

Procedia PDF Downloads 143

Authors: Fouzia Brihmat

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Economic planning models, which are used to build microgrids and distributed energy resources, are the current norm for expressing such confidence (DER). These models often decide both short-term DER dispatch and long-term DER investments. This research investigates the most cost-effective hybrid (photovoltaic-diesel) renewable energy system (HRES) based on Total Net Present Cost (TNPC) in an Algerian Saharan area, which has a high potential for solar irradiation and has a production capacity of 1GW/h. Lead-acid batteries have been around much longer and are easier to understand, but have limited storage capacity. Lithium-ion batteries last longer, are lighter, but generally more expensive. By combining the advantages of each chemistry, we produce cost-effective high-capacity battery banks that operate solely on AC coupling. The financial implications of this research describe the corrosion process that occurs at the interface between the active material and grid material of the positive plate of a lead-acid battery. The best cost study for the HRES is completed with the assistance of the HOMER Pro MATLAB Link. Additionally, during the course of the project's 20 years, the system is simulated for each time step. In this model, which takes into consideration decline in solar efficiency, changes in battery storage levels over time, and rises in fuel prices above the rate of inflation. The trade-off is that the model is more accurate, but it took longer to compute. As a consequence, the model is more precise, but the computation takes longer. We initially utilized the Optimizer to run the model without MultiYear in order to discover the best system architecture. The optimal system for the single-year scenario is the Danvest generator, which has 760 kW, 200 kWh of the necessary quantity of lead-acid storage, and a somewhat lower COE of $0.309/kWh. Different scenarios that account for fluctuations in the gasified biomass generator's production of electricity have been simulated, and various strategies to guarantee the balance between generation and consumption have been investigated. The technological optimization of the same system has been finished and is being reviewed in a recent paper study.

Keywords: battery, corrosion, diesel, economic planning optimization, hybrid energy system, lead-acid battery, multi-year planning, microgrid, price forecast, PV, total net present cost

Procedia PDF Downloads 65

Authors: Gulmira Zhakupova, Tamara Tultabayeva, Aknur Muldasheva, Assem Sagandyk

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The development of technology and production of products with increased biological value based on the use of natural food raw materials are important tasks in the policy of the food market of the Republic of Kazakhstan. For Kazakhstan, livestock farming, in particular sheep farming, is the most ancient and developed industry and way of life. The history of the Kazakh people is largely connected with this type of agricultural production, with established traditions using dairy products from sheep's milk. Therefore, the development of new technologies from sheep’s milk remains relevant. In addition, one of the most promising areas for the development of food technology for therapeutic and prophylactic purposes is sheep milk products as a source of protein, immunoglobulins, minerals, vitamins, and other biologically active compounds. This article presents the results of research on the study of milk processing technology. The objective of the study is to study the possibilities of processing sheep milk and its role in human nutrition, as well as the results of research to improve the technology of sheep milk products. The studies were carried out on the basis of sanitary and hygienic requirements for dairy products in accordance with the following test methods. To perform microbiological analysis, we used the method for identifying Salmonella bacteria (Horizontal method for identifying, counting, and serotyping Salmonella) in a certain mass or volume of product. Nutritional value is a complex of properties of food products that meet human physiological needs for energy and basic nutrients. The protein mass fraction was determined by the Kjeldahl method. This method is based on the mineralization of a milk sample with concentrated sulfuric acid in the presence of an oxidizing agent, an inert salt - potassium sulfate, and a catalyst - copper sulfate. In this case, the amino groups of the protein are converted into ammonium sulfate dissolved in sulfuric acid. The vitamin composition was determined by HPLC. To determine the content of mineral substances in the studied samples, the method of atomic absorption spectrophotometry was used. The study identified the technological parameters of sheep milk products and determined the prospects for researching sheep milk products. Microbiological studies were used to determine the safety of the study product. According to the results of the microbiological analysis, no deviations from the norm were identified. This means high safety of the products under study. In terms of nutritional value, the resulting products are high in protein. Data on the positive content of amino acids were also obtained. The results obtained will be used in the food industry and will serve as recommendations for manufacturers.

Keywords: dairy, milk processing, nutrition, colostrum

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Authors: Ekaterina S. Marchenko, Gulsharat A. Baigonakova, Kirill M. Dubovikov, Igor A. Khlusov

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NiTi alloys combine biomechanical and biochemical properties. This makes them a perfect candidate for medical applications. However, there is a serious problem with these alloys, such as the release of Ni from the matrix. Ni ions are known to be toxic to living tissues and leach from the matrix into the surrounding implant tissues due to corrosion after prolonged use. To prevent the release of Ni ions, corrosive strong coatings are usually used. Titanium nitride-based coatings are perfect corrosion inhibitors and also have good bioactive properties. However, there is an opportunity to improve the biochemical compatibility of the surface by depositing another layer. This layer can consist of elements such as calcium and phosphorus. The Ca and P ions form different calcium phosphate phases, which are present in the mineral part of human bones. We therefore believe that these elements must promote osteogenesis and osteointegration. In view of the above, the aim of this study is to investigate the effect of crystallinity on the biocompatibility of a two-layer coating deposited on NiTi substrate by sputtering. The first step of the research, apart from the NiTi polishing, is the layer-by-layer deposition of Ti-Ni-Ti by magnetron sputtering and the subsequent synthesis of this composite in an N atmosphere at 900 °C. The total thickness of the corrosion resistant layer is 150 nm. Plasma assisted RF sputtering was then used to deposit a bioactive film on the titanium nitride layer. A Ca-P powder target was used to obtain such a film. We deposited three types of Ca-P layers with different crystallinity and compared them in terms of cytotoxicity. One group of samples had no Ca-P coating and was used as a control. We obtained different crystallinity by varying the sputtering parameters such as bias voltage, plasma source current and pressure. XRD analysis showed that all coatings are calcium phosphate, but the sample obtained at maximum bias and plasma source current and minimum pressure has the most intense peaks from the coating phase. SEM and EDS showed that all three coatings have a homogeneous and dense structure without cracks and consist of calcium, phosphorus and oxygen. Cytotoxic tests carried out on three types of samples with Ca-P coatings and a control group showed that the control sample and the sample with Ca-P coating obtained at maximum bias voltage and plasma source current and minimum pressure had the lowest number of dead cells on the surface, around 11 ± 4%. Two other types of samples with Ca-P coating have 40 ± 9% and 21 ± 7% dead cells on the surface. It can therefore be concluded that these two sputtering modes have a negative effect on the corrosion resistance of the whole samples. The third sputtering mode does not affect the corrosion resistance and has the same level of cytotoxicity as the control. It can be concluded that the most suitable sputtering mode is the third with maximum bias voltage and plasma source current and minimum pressure.

Keywords: calcium phosphate coating, cytotoxicity, NiTi alloy, two-layer coating

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Authors: David Taillis, Oussama Becissa, Julien Gabaston, Jean-Michel Merillon, Tristan Richard, Stephanie Cluzet

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Nowadays, there is a strong pressure to reduce the phytosanitary inputs of synthetic chemistry in vineyards. It is, therefore, necessary to find viable alternatives in order to protect the vine against its major diseases. For this purpose, we suggest the use of a plant extract enriched in antimicrobial compounds. Being produced from vine trunks and roots, which are co-products of wine production, the extract produced is part of a circular economy. The antimicrobial molecules present in this plant material are polyphenols and, more particularly, stilbenes, which are derived from a common base, the resveratrol unit, and that are well known vine phytoalexins. The stilbenoids were extracted from trunks and roots (30/70, w/w) by a double extraction with ethyl acetate followed by enrichment by liquid-liquid extraction. The produced extract was characterized by UHPLC-MS, then its antimicrobial activities were tested on Plasmopara viticola and Botrytis cinerea in the laboratory and/or in greenhouse and in vineyard. The major compounds were purified, and their antimicrobial activity was evaluated on B. cinerea. Moreover, after its spraying, the effect of the stilbene extract on the plant defence status was evaluated by analysis of defence gene expression. UHPLC-MS analysis revealed that the extract contains 50% stilbenes with resveratrol, ε-viniferin and r-viniferin as major compounds. The extract showed antimicrobial activities on P. viticola with IC₅₀ and IC₁₀₀ respectively of 90 and 300 mg/L in the laboratory. In addition, it inhibited 40% of downy mildew development in greenhouse. However, probably because of the sensitivity of stilbenes to the environment, such as UV degradation, no activity has been observed in vineyard towards P. viticola development. For B. cinerea, the extract IC50 was 123 mg/L, with resveratrol and ε-viniferin being the most active stilbenes (IC₅₀ of 88 and 142 mg/L, respectively). The analysis of the expression of defence genes revealed that the extract can induce the expression of some defence genes 24, 48, and 72 hours after treatment, meaning that the extract has a defence-stimulating effect at least for the first three days after treatment. In conclusion, we produced a plant extract enriched in stilbenes with antimicrobial properties against two major grapevine pathogenic agents P. viticola and B. cinerea. In addition, we showed that this extract displayed eliciting activity of plant defences. This extract can therefore represent, after formulation development, a viable eco-friendly alternative for vineyard protection. Subsequently, the effect of the stilbenoid extract on primary metabolism will be evaluated by quantitative NMR.

Keywords: antimicrobial, bioprotection, grapevine, Plasmopara viticola, stilbene

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Authors: Nabila Ihaddadene, Razika Ihaddadene, Abdelwahaab Betka

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1973 energy crisis (rising oil prices) pushed the world to consider other alternative energy resources to existing conventional energies consisting predominantly of hydrocarbons. Renewable energies such as solar, the wind and geothermal have received renewed interest, especially to preserve nature ( the low-temperature rise of global environmental problems). Solar energy as an available, cheap and environmental friendly alternative source has various applications such as heating, cooling, drying, power generation, etc. In short, there is no life on earth without this enormous nuclear reactor, called the sun. Among available solar collector designs, flat plate collector (FPC) is low-temperature applications (heating water, space heating, etc.) due to its simple design and ease of manufacturing. Flat plate collectors are permanently fixed in position and do not track the sun (non-concentrating collectors). They operate by converting solar radiation into heat and transferring that heat to a working fluid (usually air, water, water plus antifreeze additive) flowing through them. An FPC generally consists of the main following components: glazing, absorber plate of high absorptivity, fluid tubes welded to or can be an integral part of the absorber plate, insulation and container or casing of the above-mentioned components. Insulation is of prime importance in thermal applications. There are three main families of insulation: mineral insulation; vegetal insulation and synthetic organic insulation. The old houses of the inhabitants of North Africa were built of brick made of composite material that is clay and straw. These homes are characterized by their thermal comfort; i.e. the air inside these houses is cool in summer and warm in winter. So, the material composed from clay and straw act as a thermal insulation. In this research document, the polystyrene used as insulation in the ET200 flat plate solar collector is replaced by the cheapest natural material which is clay and straw. Trials were carried out on a solar energy demonstration system (ET 200). This system contains a solar collector, water storage tank, a high power lamp simulating solar energy and a control and command cabinet. In the experimental device, the polystyrene is placed under the absorber plate and in the edges of the casing containing the components of the solar collector. In this work, we have replaced the polystyrene of the edges by the composite material. The use of the clay and straw as insulation instead of the polystyrene increases temperature difference (T2-T1) between the inlet and the outlet of the absorber by 0.9°C; thus increases the useful power transmitted to water in the solar collector. Tank Water is well heated when using the clay and straw as insulation. However, it is less heated when using the polystyrene as insulation. Clay and straw material improves also the performance of the solar collector by 5.77%. Thus, it is recommended to use this cheapest non-polluting material instead of synthetic insulation to improve the performance of the solar collector.

Keywords: clay, insulation material, polystyrene, solar collector, straw

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Authors: Bunindro Nameirakpam, Sonia Sougrapakam, Shannon B. Olsson, Rajashekar Yallappa

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Natural sources for new pesticidal compounds hold promise in view of their eco-friendly nature, selectivity and mammalian safety. Despite a large number of plants that show insecticidal activity and diversity of natural chemistry with inherent eco-friendly nature, newer classes of insecticides have eluded discovery. Artemisia vulgaris, known as Mugwort, is a universal herb used for folk medicine and religious purposes throughout the ancient world. In India, the essential oils of Artemisia vulgaris are used for its insecticidal, anti parasiticidal and antimicrobial properties. Traditionally, the dried leaves of Artemisia vulgaris are used to repel insects as well as rats in and around the granaries in the North-East India. Artemisia vulgaris collected during November from different ecological sites were studied for the bio-pesticidal utility against the stored grain pests. The insecticidal activities were found in the crude extracts of n-hexane and methanol from the samples collected in Sikkim and Manipur respectively. Using silica gel column chromatography protocol, we have isolated one novel bioactive molecule from the aerial parts of Artemisia vulgaris L based on various physical-chemical and spectroscopic techniques (IR, 1H NMR, 13C NMR and mass). The novel bioactive molecule is highly toxic and very low concentration (4.35 µg/l) is needed to control the stored product insects. In additional experiment results clearly showed the involvement of sodium pumps inhibition in the insecticidal action of purified compound in the Sitophilus oryzae. The knockdown activity of the purified compound is concomitant with the in vivo inhibition of Na+/ K+- ATPase. Further, our study showed insignificant differences in the seed germination of control and the treated grains. The lack of adverse effect of the novel bioactive molecule on the seed germination is highly desirable for seed/grain protectant and showing the potential to be developed as possible natural fumigants for the control of stored grain pests. The novel bioactive molecule is selective insecticide with a high margin of safety to mammals and showed promise as novel biopesticide candidate for grain protection. It is believed that Bio-pesticides can serve as the most important pest management tools as far as global safety is concerned.

Keywords: Indian traditional plant, Artemisia vulgaris, bio-pesticides, Na+/ K+- ATPase, seed germination

Procedia PDF Downloads 166

Authors: Xin Li, Zhenxue Jiang, Zhuo Li

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Generally, shale gas is trapped within shale systems with low porosity and ultralow permeability as free and adsorbing states. Its production is controlled by properties, in terms of occurrence phases, gas contents, and percolation characteristics. These properties are all influenced by porous features. In this paper, porosity differences of marine shales were explored between Lower Cambrian shale and Lower Silurian shale of Sichuan Basin, South China. Both the two shales were marine shales with abundant oil-prone kerogen and rich siliceous minerals. Whereas Lower Cambrian shale (3.56% Ro) possessed a higher thermal degree than that of Lower Silurian shale (2.31% Ro). Samples were measured by a combination of organic-chemistry geology measurement, organic matter (OM) isolation, X-ray diffraction (XRD), N2 adsorption, and focused ion beam milling and scanning electron microscopy (FIB-SEM). Lower Cambrian shale presented relatively low pore properties, with averaging 0.008ml/g pore volume (PV), averaging 7.99m²/g pore surface area (PSA) and averaging 5.94nm average pore diameter (APD). Lower Silurian shale showed as relatively high pore properties, with averaging 0.015ml/g PV, averaging 10.53m²/g PSA and averaging 18.60nm APD. Additionally, fractal analysis indicated that the two shales presented discrepant pore morphologies, mainly caused by differences in the combination of pore types between the two shales. More specifically, OM-hosted pores with pin-hole shape and dissolved pores with dead-end openings were the main types in Lower Cambrian shale, while OM-hosted pore with a cellular structure was the main type in Lower Silurian shale. Moreover, porous characteristics of isolated OM suggested that OM of Lower Silurian shale was more capable than that of Lower Cambrian shale in the aspect of pore contribution. PV of isolated OM in Lower Silurian shale was almost 6.6 times higher than that in Lower Cambrian shale, and PSA of isolated OM in Lower Silurian shale was almost 4.3 times higher than that in Lower Cambrian shale. However, no apparent differences existed among samples with various matrix compositions. At late diagenetic or metamorphic epoch, extensive diagenesis overprints the effects of minerals on pore properties and OM plays the dominant role in pore developments. Hence, differences of porous features between the two marine shales highlight the effect of diagenetic degree on OM-hosted pore development. Consequently, distinctive pore characteristics may be caused by the different degrees of diagenetic evolution, even with similar matrix basics.

Keywords: marine shale, lower Cambrian, lower Silurian, om isolation, pore properties, om-hosted pore

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Authors: Ozlem Uguz, Ali Demirci, Hanzade Haykiri-Acma, Serdar Yaman

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Lignitic coal holds its position as Turkey’s most important indigenous energy source to generate energy in thermal power plants. Hence, efficient and environmental-friendly use of lignite in electricity generation is of great importance. Thus, clean coal technologies have been planned to mitigate emissions and provide more efficient burning in power plants. In this context, oxygen enriched combustion (oxy-combustion) is regarded as one of the clean coal technologies, which based on burning with oxygen concentrations higher than that in air. As it is known that the most of the Turkish coals are low rank with high mineral matter content, unburnt carbon trapped in ash is, unfortunately, high, and it leads significant losses in the overall efficiencies of the thermal plants. Besides, the necessity of burning huge amounts of these low calorific value lignites to get the desired amount of energy also results in the formation of large amounts of ash that is rich in unburnt carbon. Oxygen enriched combustion technology enables to increase the burning efficiency through the complete burning of almost all of the carbon content of the fuel. This also contributes to the protection of air quality and emission levels drop reasonably. The aim of this study is to investigate the unburnt carbon content and the burning reactivities of several different lignite samples under oxygen enriched conditions. For this reason, the combined effects of temperature and oxygen/nitrogen ratios in the burning atmosphere were investigated and interpreted. To do this, Turkish lignite samples from Adıyaman-Gölbaşı and Kütahya-Tunçbilek regions were characterized first by proximate and ultimate analyses and the burning profiles were derived using DTA (Differential Thermal Analysis) curves. Then, these lignites were subjected to slow burning process in a horizontal tube furnace at different temperatures (200ºC, 400ºC, 600ºC for Adıyaman-Gölbaşı lignite and 200ºC, 450ºC, 800ºC for Kütahya-Tunçbilek lignite) under atmospheres having O₂+N₂ proportions of 21%O₂+79%N₂, 30%O₂+70%N₂, 40%O₂+60%N₂, and 50%O₂+50%N₂. These burning temperatures were specified based on the burning profiles derived from the DTA curves. The residues obtained from these burning tests were also analyzed by proximate and ultimate analyses to detect the unburnt carbon content along with the unused energy potential. Reactivity of these lignites was calculated using several methodologies. Burning yield under air condition (21%O₂+79%N₂) was used a benchmark value to compare the effectiveness of oxygen enriched conditions. It was concluded that oxygen enriched combustion method enhanced the combustion efficiency and lowered the unburnt carbon content of ash. Combustion of low-rank coals under oxygen enriched conditions was found to be a promising way to improve the efficiency of the lignite-firing energy systems. However, cost-benefit analysis should be considered for a better justification of this method since the use of more oxygen brings an unignorable additional cost.

Keywords: coal, energy, oxygen enriched combustion, reactivity

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Authors: Dong Zhao

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Abstract—Extensive research on obtaining applicable room temperature superconductors meets the major barrier, and the record Tc of 135 K achieved via cuprate has been idling for decades. Even though, the accomplishment of higher Tc than the cuprate was made through pressurizing certain compounds composed of light elements, such as for the LaH10 and for the metallic hydrogen. Room temperature superconductivity under ambient pressure is still the preferred approach and is believed to be the ultimate solution for many applications. While racing to find the breakthrough method to achieve this room temperature Tc milestone in superconducting research, a report stated a discovery of a possible high-temperature superconductor, i.e., the thorium sulfide ThS. Apparently, ThS’s Tc can be at room temperature or even higher. This is because ThS revealed an unusual property of the ‘coexistence of high electrical conductivity and diamagnetism’. Noticed that this property of coexistence of high electrical conductivity and diamagnetism is in line with superconductors, meaning ThS is also at its superconducting state. Surprisingly, ThS owns the property of superconductivity at least at room temperature and under atmosphere pressure. Further study of the ThS’s electrical and magnetic properties in comparison with thorium di-iodide ThI2 concluded its molecular configuration as [Th4+(e-)2]S. This means the ThS’s cation is composed of a [Th4+(e-)2]2+ cation core. It is noticed that this cation core is built by an oxidation state +4 of thorium atom plus an electron pair on this thorium atom that resulted in an oxidation state +2 of this [Th4+(e-)2]2+ cation core. This special construction of [Th4+(e-)2]2+ cation core may lead to the ThS’s room temperature superconductivity because of this characteristic electron lone pair residing on the thorium atom. Since the study of thorium chemistry was carried out in the period of before 1970s. the exploration about ThS’s possible room temperature superconductivity would require resynthesizing ThS. This re-preparation of ThS will provide the sample and enable professionals to verify the ThS’s room temperature superconductivity. Regrettably, the current regulation prevents almost everyone from getting access to thorium metal or thorium compounds due to the radioactive nature of thorium-232 (Th-232), even though the radioactive level of Th-232 is extremely low with its half-life of 14.05 billion years. Consequently, further confirmation of ThS’s high-temperature superconductivity through experiments will be impossible unless the use of corresponding thorium metal and related thorium compounds can be deregulated. This deregulation would allow researchers to obtain the necessary starting materials for the study of ThS. Hopefully, the confirmation of ThS’s room temperature superconductivity can not only establish a method to obtain applicable superconductors but also to pave the way for fully understanding the mechanism of superconductivity.

Keywords: co-existence of high electrical conductivity and diamagnetism, electron pairing and electron lone pair, room temperature superconductivity, the special molecular configuration of thorium sulfide ThS

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Authors: Y. Mateyshina, A.Ulihin, N.Uvarov

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Electrolytes with different type of charge carrier can find widely application in different using, e.g. sensors, electrochemical equipments, batteries and others. One of important components ensuring stable functioning of the equipment is electrolyte. Electrolyte has to be characterized by high conductivity, thermal stability, and wide electrochemical window. In addition to many advantageous characteristic for liquid electrolytes, the solid state electrolytes have good mechanical stability, wide working range of temperature range. Thus search of new system of solid electrolytes with high conductivity is an actual task of solid state chemistry. Families of alkali perchlorates and nitrates have been investigated by us earlier. In literature data about transport properties of alkali nitrites are absent. Nevertheless, alkali nitrites MeNO2 (Me= Li+, Na+, K+, Rb+ and Cs+), except for the lithium salt, have high-temperature phases with crystal structure of the NaCl-type. High-temperature phases of nitrites are orientationally disordered, i.e. non-spherical anions are reoriented over several equivalents directions in the crystal lattice. Pure lithium nitrite LiNO2 is characterized by ionic conductivity near 10-4 S/cm at 180°C and more stable as compared with lithium nitrate and can be used as a component for synthesis of composite electrolytes. In this work composite solid electrolytes in the binary system LiNO2 - A (A= MgO, -Al2O3, Fe2O3, CeO2, SnO2, SiO2) were synthesized and their structural, thermodynamic and electrical properties investigated. Alkali nitrite was obtained by exchange reaction from water solutions of barium nitrite and alkali sulfate. The synthesized salt was characterized by X-ray powder diffraction technique using D8 Advance X-Ray Diffractometer with Cu K radiation. Using thermal analysis, the temperatures of dehydration and thermal decomposition of salt were determined.. The conductivity was measured using a two electrode scheme in a forevacuum (6.7 Pa) with an HP 4284A (Precision LCR meter) in a frequency range 20 Hz < ν < 1 MHz. Solid composite electrolytes LiNO2 - A A (A= MgO, -Al2O3, Fe2O3, CeO2, SnO2, SiO2) have been synthesized by mixing of preliminary dehydrated components followed by sintering at 250°C. In the series of nitrite of alkaline metals Li+-Cs+, the conductivity varies not monotonically with increasing radius of cation. The minimum conductivity is observed for KNO2; however, with further increase in the radius of cation in the series, the conductivity tends to increase. The work was supported by the Russian Foundation for Basic research, grant #14-03-31442.

Keywords: conductivity, alkali nitrites, composite electrolytes, transport properties

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Authors: Lamzira Ebralidze, Aleksandre Tsertsvadze, Dali Berashvili, Aliosha Bakuridze

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Nowadays, there is an increasing demand for biologically active substances from vegetable, animal, and mineral resources. In terms of the use of natural compounds, pharmaceutical, cosmetic, and nutrition industry has big interest. The biggest drawback of conventional extraction methods is the need to use a large volume of organic extragents. The removal of the organic solvent is a multi-stage process. And their absolute removal cannot be achieved, and they still appear in the final product as impurities. A large amount of waste containing organic solvent damages not only human health but also has the harmful effects of the environment. Accordingly, researchers are focused on improving the extraction methods, which aims to minimize the use of organic solvents and energy sources, using alternate solvents and renewable raw materials. In this context, green extraction principles were formed. Green Extraction is a need of today’s environment. Green Extraction is the concept, and it totally corresponds to the challenges of the 21st century. The extraction of biologically active compounds based on green extraction principles is vital from the view of preservation and maintaining biodiversity. Novel technologies of green extraction are known, such as "cold methods" because during the extraction process, the temperature is relatively lower, and it doesn’t have a negative impact on the stability of plant compounds. Novel technologies provide great opportunities to reduce or replace the use of organic toxic solvents, the efficiency of the process, enhance excretion yield, and improve the quality of the final product. The objective of the research is the development of green technologies of flavonoids containing preparations. Methodology: At the first stage of the research, flavonoids containing preparations (Tincture Herba Leonuri, flamine, rutine) were prepared based on conventional extraction methods: maceration, bismaceration, percolation, repercolation. At the same time, the same preparations were prepared based on green technologies, microwave-assisted, UV extraction methods. Product quality characteristics were evaluated by pharmacopeia methods. At the next stage of the research technological - economic characteristics and cost efficiency of products prepared based on conventional and novel technologies were determined. For the extraction of flavonoids, water is used as extragent. Surface-active substances are used as co-solvent in order to reduce surface tension, which significantly increases the solubility of polyphenols in water. Different concentrations of water-glycerol mixture, cyclodextrin, ionic solvent were used for the extraction process. In vitro antioxidant activity will be studied by the spectrophotometric method, using DPPH (2,2-diphenyl-1- picrylhydrazyl) as an antioxidant assay. The advantage of green extraction methods is also the possibility of obtaining higher yield in case of low temperature, limitation extraction process of undesirable compounds. That is especially important for the extraction of thermosensitive compounds and maintaining their stability.

Keywords: extraction, green technologies, natural resources, flavonoids

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Authors: Shohreh Hashemi

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For the past two years, applications of Generative AI (GenAI) have been generating world-wide interest and concern in almost all aspects life including in business, research, art, and more specifically in education. Students are using GenAI tools such as ChatGPT to produce coursework. McGraw Hill, major publishing company, has reported that according to their survey, 35% of students have used Chat GPT and various chatbots to start or complete their assignments. Furthermore, as of September 2023, Tyton Partners, a consulting firm focusing on global knowledge sector and education, reported the 22% of faculty use AI technologies in classrooms and 75% of students who already use GenAI indicate that they will continue to use it even if the use of technology is prohibited. Moreover, employers are integrating GenAI tools in their daily business activities to improve employee productivity. For example, according to Matt Abbott, Chief Enterprise Transformation Officer at Chemours, a chemistry company, has been training its employees in use of AI tools. While many businesses, faculty and students embrace the use of GenAI tools, the many concerns associated with GenAI tools remain. These concerns include GenAI limitations, plagiarism, copy right, legal issues, to name a few. Despite these concerns, many institutions of higher education realize that the GenAI technologies and tools are here to stay and agree that one way to address these concerns is to educate the students on responsible ways to use the technology by embedding use of GenAI tools in coursework and providing students opportunities to harvest the capabilities of GenAI tools to better prepare for their careers. For example, Dr. Markman, Vice Provost for Academic Affairs at University of Texas in Austin (UT) states that ““UT is focusing on using new tools like ChatGPT to learn and teach most effectively rather than focusing on finding students who are cheating.” The author agrees and proposes that to better prepare workforce of the future, today’s students from all disciplines must understand capabilities and limitations of GenAI tools and know how to use them. Engineering precise prompts, aligning prompts, and drilling down into the tool’s knowledge set, are the key skills for efficient use of the tools and major requirements for GenAI savvy users of these tools. This article discusses ways to include coverage of AI and GenAI tools in curriculum, steps to amplify the transformative power of prompt engineering, coursework to promote students’ critical thinking skills, boost their creativity, and enhance their learning experiences. In addition, this article provides an extensive guide for crafting GenAI prompts that would result in appropriate, unbiased, and hallucination-free responses.

Keywords: artificial intelligence (AI), chatgpt, chatbot, education, generative ai (genai), genai tools, prompts

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Authors: W. S. Mohamed, A. A. Hammam

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Sandy soils under arid and semi-arid conditions are characterized by poor physical and biochemical properties such as low water retention, rapid organic matter decomposition, low nutrients use efficiency, and limited crop productivity. Addition of organic amendments is crucial to develop soil properties and consequently enhance nutrients use efficiency and lessen organic carbon decomposition. Two years field experiments were developed to investigate the feasibility of using poultry manure and its derived biochar integrated with different levels of N fertilizer as a soil amendment for newly reclaimed sandy soils in Western Desert of El-Minia Governorate, Egypt. Results of this research revealed that poultry manure and its derived biochar addition induced pronounced effects on soil moisture content at saturation point, field capacity (FC) and consequently available water. Data showed that application of poultry manure (PM) or PM-derived biochar (PMB) in combination with inorganic N levels had caused significant changes on a range of the investigated sandy soil biochemical properties including pH, EC, mineral N, dissolved organic carbon (DOC), dissolved organic N (DON) and quotient DOC/DON. Overall, the impact of PMB on soil physical properties was detected to be superior than the impact of PM, regardless the inorganic N levels. In addition, the obtained results showed that PM and PM application had the capacity to stimulate vigorous growth, nutritional status, production levels of wheat and sorghum, and to increase soil organic matter content and N uptake and recovery compared to control. By contrast, comparing between PM and PMB at different levels of inorganic N, the obtained results showed higher relative increases in both grain and straw yields of wheat in plots treated with PM than in those treated with PMB. The interesting feature of this research is that the biochar derived from PM increased treated sandy soil organic carbon (SOC) 1.75 times more than soil treated with PM itself at the end of cropping seasons albeit double-applied amount of PM. This was attributed to the higher carbon stability of biochar treated sandy soils increasing soil persistence for carbon decomposition in comparison with PM labile carbon. It could be concluded that organic manures applied to sandy soils under arid and semi-arid conditions are subjected to high decomposition and mineralization rates through crop seasons. Biochar derived from organic wastes considers as a source of stable carbon and could be very hopeful choice for substituting easily decomposable organic manures under arid conditions. Therefore, sustainable agriculture and productivity in newly reclaimed sandy soils desire one high rate addition of biochar derived from organic manures instead of frequent addition of such organic amendments.

Keywords: biochar, dissolved organic carbon, N-uptake, poultry, sandy soil

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Authors: Julia R. Beulig, Stefan Ohla, Detlev Belder

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In contrast to off-line analytical methods, lab-on-a-chip technology delivers direct information about the observed reaction. Therefore, microfluidic devices make an important scientific contribution, e.g. in the field of synthetic chemistry. Herein, the rapid generation of analytical data can be applied for the optimization of chemical reactions. These microfluidic devices enable a fast change of reaction conditions as well as a resource saving method of operation. In the presented work, we focus on the investigation of multiphase regimes, more specifically on a biphasic microfluidic droplet systems. Here, every single droplet is a reaction container with customized conditions. The biggest challenge is the rapid qualitative and quantitative readout of information as most detection techniques for droplet systems are non-specific, time-consuming or too slow. An exception is the electrospray mass spectrometry (ESI-MS). The combination of a reaction screening platform with a rapid and specific detection method is an important step in droplet-based microfluidics. In this work, we present a novel approach for synthesis optimization on the nanoliter scale with direct ESI-MS detection. The development of a droplet-based microfluidic device, which enables the modification of different parameters while simultaneously monitoring the effect on the reaction within a single run, is shown. By common soft- and photolithographic techniques a polydimethylsiloxane (PDMS) microfluidic chip with different functionalities is developed. As an interface for the MS detection, we use a steel capillary for ESI and improve the spray stability with a Teflon siphon tubing, which is inserted underneath the steel capillary. By optimizing the flow rates, it is possible to screen parameters of various reactions, this is exemplarity shown by a Domino Knoevenagel Hetero-Diels-Alder reaction. Different starting materials, catalyst concentrations and solvent compositions are investigated. Due to the high repetition rate of the droplet production, each set of reaction condition is examined hundreds of times. As a result, of the investigation, we receive possible reagents, the ideal water-methanol ratio of the solvent and the most effective catalyst concentration. The developed system can help to determine important information about the optimal parameters of a reaction within a short time. With this novel tool, we make an important step on the field of combining droplet-based microfluidics with organic reaction screening.

Keywords: droplet, mass spectrometry, microfluidics, organic reaction, screening

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Authors: Khodzhaberdi Allaberdiev

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Aromaticity, one of the most important concepts in organic chemistry, has attracted considerable interest from both experimentalists and theoreticians. The geometry optimization of p-substituted o-(N-dialkyl)aminomethylphenols, o-DEAMPH XC₆ H₅CH ₂Y (X=p-OCH₃, CH₃, H, F, Cl, Br, COCH₃, COOCH₃, CHO, CN and NO₂, Y=o-N (C₂H₅)₂, o-DEAMPHs have been performed in the gas phase using the B3LYP/6-311+G(d,p) level. Aromaticities of the considered molecules were investigated using different indices included geometrical (HOMA and Bird), electronic (FLU, PDI and SA) magnetic (NICS(0), NICS(1) and NICS(1)zz indices. The linear dependencies were obtained between some aromaticity indices. The best correlation is observed between the Bird and PDI indices (R² =0.9240). However, not all types of indices or even different indices within the same type correlate well among each other. Surprisingly, for studied molecules in which geometrical and electronic cannot correctly give the aromaticity of ring, the magnetism based index successfully predicts the aromaticity of systems. 1H NMR spectra of compounds were obtained at B3LYP/6–311+G(d,p) level using the GIAO method. Excellent linear correlation (R²= 0.9996) between values the chemical shift of hydrogen atom obtained experimentally of 1H NMR and calculated using B3LYP/6–311+G(d,p) demonstrates a good assignment of the experimental values chemical shift to the calculated structures of o-DEAMPH. It is found that the best linear correlation with the Hammett substituent constants is observed for the NICS(1)zz index in comparison with the other indices: NICS(1)zz =-21.5552+1,1070 σp- (R²=0.9394). The presence intramolecular hydrogen bond in the studied molecules also revealed changes the aromatic character of substituted o-DEAMPHs. The HOMA index predicted for R=NO2 the reduction in the π-electron delocalization of 3.4% was about double that observed for p-nitrophenol. The influence intramolecular H-bonding on aromaticity of benzene ring in the ground state (S0) are described by equations between NICS(1)zz and H-bond energies: experimental, Eₑₓₚ, predicted IR spectroscopical, Eν and topological, EQTAIM with correlation coefficients R² =0.9666, R² =0.9028 and R² =0.8864, respectively. The NICS(1)zz index also correlates with usual descriptors of the hydrogen bond, while the other indices do not give any meaningful results. The influence of the intramolecular H-bonding formation on the aromaticity of some substituted o-DEAMPHs is criteria to consider the multidimensional character of aromaticity. The linear relationships as well as revealed between NICS(1)zz and both pyramidality nitrogen atom, ΣN(C₂H₅)₂ and dihedral angle, φ CAr – CAr -CCH₂ –N, to characterizing out-of-plane properties.These results demonstrated the nonplanar structure of o-DEAMPHs. Finally, when considering dependencies of NICS(1)zz, were excluded data for R=H, because the NICS(1) and NICS(1)zz values are the most negative for unsubstituted DEAMPH, indicating its highest aromaticity; that was not the case for NICS(0) index.

Keywords: aminomethylphenols, DFT, aromaticity, correlations

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Authors: Md. Fazlul Karim, Ashik Sharfaraz, Aysha Ferdoushi

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Background: Computational medicinal chemistry approaches are used for designing and identifying new drug-like molecules, predicting properties and pharmacological activities, and optimizing lead compounds in drug development. SIRT7, a nicotinamide adenine dinucleotide (NAD+)-dependent deacylase which regulates aging, is an emerging target for cancer therapy with mounting evidence that SIRT7 downregulation plays important roles in reversing cancer phenotypes and suppressing tumor growth. Activation or altered expression of SIRT7 is associated with the progression and invasion of various cancers, including liver, breast, gastric, prostate, and non-small cell lung cancer. Objectives: The goal of this work was to identify potent and selective bioactive candidate inhibitors of SIRT7 by in silico screening of small molecule compounds obtained from Nigella sativa (N. sativa). Methods: SIRT7 structure was retrieved from The Research Collaboratory for Structural Bioinformatics Protein Data Bank (RCSB PDB), and its active site was identified using CASTp and metaPocket. Molecular docking simulation was performed with PyRx 0.8 virtual screening software. Drug-likeness properties were tested using SwissADME and pkCSM. In silico toxicity was evaluated by Osiris Property Explorer. Bioactivity was predicted by Molinspiration software. Antitumor activity was screened for Prediction of Activity Spectra for Substances (PASS) using Way2Drug web server. Molecular dynamics (MD) simulation was carried out by Desmond v3.6 package. Results: A total of 159 bioactive compounds from the N. Sativa were screened against the SIRT7 enzyme. Five bioactive compounds: chrysin (CID:5281607), pinocembrin (CID:68071), nigellidine (CID:136828302), nigellicine (CID:11402337), and epicatechin (CID:72276) were identified as potent SIRT7 anti-cancer candidates after docking score evaluation and applying Lipinski's Rule of Five. Finally, MD simulation identified Chrysin as the top SIRT7 anti-cancer candidate molecule. Conclusion: Chrysin, which shows a potential inhibitory effect against SIRT7, can act as a possible anti-cancer drug candidate. This inhibitor warrants further evaluation to check its pharmacokinetics and pharmacodynamics properties both in vitro and in vivo.

Keywords: SIRT7, antitumor, molecular docking, molecular dynamics simulation

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Authors: Andrea Cretu, Calin Cadar, Maria Miclaus, Lucian Barbu-Tudoran, Siegfried Stapf, Ioan Ardelean

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Additives and mineral admixtures have become an integral part of cement-based materials. It is common practice to add silica fume to cement based mixes in order to produce high-performance concrete. There is still a lack of scientific understanding regarding the effects that silica fume has on the microstructure of hydrated cement paste. The aim of the current study is to develop high-performance materials with low permeability and high resistance to flexural stress using silica fume and an organosilane. Organosilane bonds with cement grains and silica fume, influencing both the workability and the final properties of the mix, especially the pore size distributions and pore connectivity. Silica fume is a known pozzolanic agent which reacts with the calcium hydroxide in hydrated cement paste, producing more C-S-H and improving the mechanical properties of the mix. It is believed that particles of silica fume act as capillary pore fillers and nucleation centers for C-S-H and other hydration products. In order to be able to design cement-based materials with added silica fume and organosilane, it is necessary first to understand the formation of the porous network during hydration and to observe the distribution of pores and their connectivity. Nuclear magnetic resonance (NMR) methods in low-fields are non-destructive and allow the study of cement-based materials from the standpoint of their porous structure. Other methods, such as XRD and SEM-EDS, help create a comprehensive picture of the samples, along with the classic mechanical tests (compressive and flexural strength measurements). The transverse relaxation time (T₂) was measured during the hydration of 16 samples prepared with two water/cement ratios (0.3 and 0.4) and different concentrations or organosilane (APTES, up to 2% by mass of cement) and silica fume (up to 6%). After their hydration, the pore size distribution was assessed using the same NMR approach on the samples filled with cyclohexane. The SEM-EDS and XRD measurements were applied on pieces and powders prepared from the samples that were used in mechanical testing, which were kept under water for 28 days. Adding silica fume does not influence the hydration dynamics of cement paste, while the addition of organosilane extends the dormancy stage up to 10 hours. The size distribution of the capillary pores is not influenced by the addition of silica fume or organosilane, while the connectivity of capillary pores is decreased only when there is organosilane in the mix. No filling effect is observed even at the highest concentration of silica fume. There is an apparent increase in flexural strength of samples prepared only with silica fume and a decrease for those prepared with organosilane, with a few exceptions. XRD reveals that the pozzolanic reactivity of silica fume can only be observed when there is no organosilane present and the SEM-EDS method reveals the pore distribution, as well as hydration products and the presence or absence of calcium hydroxide. The current work was funded by the Romanian National Authority for Scientific Research, CNCS – UEFISCDI, through project PN-III-P2-2.1-PED-2016-0719.

Keywords: cement hydration, concrete admixtures, NMR, organosilane, porosity, silica fume

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Authors: Antònio Inês, Davide Silva, Filipa Carvalho, Luís Filipe-Riberiro, Fernando M. Nunes, Luís Abrunhosa, Fernanda Cosme

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The presence of mycotoxins in foodstuff is a matter of concern for food safety. Mycotoxins are toxic secondary metabolites produced by certain molds, being ochratoxin A (OTA) one of the most relevant. Wines can also be contaminated with these toxicants. Several authors have demonstrated the presence of mycotoxins in wine, especially ochratoxin A. Its chemical structure is a dihydro-isocoumarin connected at the 7-carboxy group to a molecule of L-β-phenylalanine via an amide bond. As these toxicants can never be completely removed from the food chain, many countries have defined levels in food in order to attend health concerns. OTA contamination of wines might be a risk to consumer health, thus requiring treatments to achieve acceptable standards for human consumption. The maximum acceptable level of OTA in wines is 2.0 μg/kg according to the Commission regulation No. 1881/2006. Therefore, the aim of this work was to reduce OTA to safer levels using different fining agents, as well as their impact on white wine physicochemical characteristics. To evaluate their efficiency, 11 commercial fining agents (mineral, synthetic, animal and vegetable proteins) were used to get new approaches on OTA removal from white wine. Trials (including a control without addition of a fining agent) were performed in white wine artificially supplemented with OTA (10 µg/L). OTA analyses were performed after wine fining. Wine was centrifuged at 4000 rpm for 10 min and 1 mL of the supernatant was collected and added of an equal volume of acetonitrile/methanol/acetic acid (78:20:2 v/v/v). Also, the solid fractions obtained after fining, were centrifuged (4000 rpm, 15 min), the resulting supernatant discarded, and the pellet extracted with 1 mL of the above solution and 1 mL of H2O. OTA analysis was performed by HPLC with fluorescence detection. The most effective fining agent in removing OTA (80%) from white wine was a commercial formulation that contains gelatin, bentonite and activated carbon. Removals between 10-30% were obtained with potassium caseinate, yeast cell walls and pea protein. With bentonites, carboxymethylcellulose, polyvinylpolypyrrolidone and chitosan no considerable OTA removal was verified. Following, the effectiveness of seven commercial activated carbons was also evaluated and compared with the commercial formulation that contains gelatin, bentonite and activated carbon. The different activated carbons were applied at the concentration recommended by the manufacturer in order to evaluate their efficiency in reducing OTA levels. Trial and OTA analysis were performed as explained previously. The results showed that in white wine all activated carbons except one reduced 100% of OTA. The commercial formulation that contains gelatin, bentonite and activated carbon reduced only 73% of OTA concentration. These results may provide useful information for winemakers, namely for the selection of the most appropriate oenological product for OTA removal, reducing wine toxicity and simultaneously enhancing food safety and wine quality.

Keywords: wine, ota removal, food safety, fining

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Authors: Tugbanur Ozen Balaban, Gultekin Tarcan, Unsal Gemici, Mumtaz Colak, I. Hakki Karamanderesi

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Buyuk Menderes Graben is located in the Western Anatolia (Turkey). The graben has become the largest industrial and agricultural area with a total population exceeding 3.000.000. There are two big cities within the study areas from west to east as Aydın and Denizli. The study area is very rich with regard to cold ground waters and thermal waters. Electrical production using geothermal potential has become very popular in the last decades in this area. Buyuk Menderes Graben is a tectonically active extensional region and is undergoing a north–south extensional tectonic regime which commenced at the latest during Early Middle Miocene period. The basement of the study area consists of Menderes massif rocks that are made up of high-to low-grade metamorphics and they are aquifer for both cold ground waters and thermal waters depending on the location. Neogene terrestrial sediments, which are mainly composed by alluvium fan deposits unconformably cover the basement rocks in different facies have very low permeability and locally may act as cap rocks for the geothermal systems. The youngest unit is Quaternary alluvium which is the shallow regional aquifer consists of Holocene alluvial deposits in the study area. All the waters are of meteoric origin and reflect shallow or deep circulation according to the 8O, 2H and 3H contents. Meteoric waters move to deep zones by fractured system and rise to the surface along the faults. Water samples (drilling well, spring and surface waters) and local seawater were collected between 2010 and 2012 years. Geochemical modeling was calculated distribution of the aqueous species and exchange processes by using PHREEQCi speciation code. Geochemical analyses show that cold ground water types are evolving from Ca–Mg–HCO3 to Na–Cl–SO4 and geothermal aquifer waters reflect the water types of Na-Cl-HCO3 in Aydın. Water types of Denizli are Ca-Mg-HCO3 and Ca-Mg-HCO3-SO4. Thermal water types reflect generally Na-HCO3-SO4. The B versus Cl rates increase from east to west with the proportion of seawater introduced into the fresh water aquifers and geothermal reservoirs. Concentrations of some elements (As, B, Fe and Ni) are higher than the tolerance limit of the drinking water standard of Turkey (TS 266) and international drinking water standards (WHO, FAO etc).

Keywords: Buyuk Menderes, isotope chemistry, geochemical modelling, water quality

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Authors: Jianuo Sun, Jinghan Wang, Sirui Zhang, Chenhan Xu, Hongxia Hao, Hong Zhou

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In recent years, the diversification and industrialization of drug-related crimes have posed significant threats to public health and safety globally. The widespread and increasingly younger demographics of drug users and the persistence of drug-impaired driving incidents underscore the urgency of this issue. Drug detection, a specialized forensic activity, is pivotal in identifying and analyzing substances involved in drug crimes. It relies on pharmacological and chemical knowledge and employs analytical chemistry and modern detection techniques. However, current drug detection methods are limited by their inability to perform semi-quantitative, real-time field analyses. They require extensive, complex laboratory-based preprocessing, expensive equipment, and specialized personnel and are hindered by long processing times. This study introduces an alternative approach using nucleic acid aptamers and Aggregation-Induced Emission (AIE) technology. Nucleic acid aptamers, selected artificially for their specific binding to target molecules and stable spatial structures, represent a new generation of biosensors following antibodies. Rapid advancements in AIE technology, particularly in tetraphenyl ethene-based luminous, offer simplicity in synthesis and versatility in modifications, making them ideal for fluorescence analysis. This work successfully synthesized, isolated, and purified an AIE molecule and constructed a probe comprising the AIE molecule, nucleic acid aptamers, and exonuclease for cocaine detection. The probe demonstrated significant relative fluorescence intensity changes and selectivity towards cocaine over other drugs. Using 4-Butoxytriethylammonium Bromide Tetraphenylethene (TPE-TTA) as the fluorescent probe, the aptamer as the recognition unit, and Exo I as an auxiliary, the system achieved rapid detection of cocaine within 5 mins in aqueous and urine, with detection limits of 1.0 and 5.0 µmol/L respectively. The probe-maintained stability and interference resistance in urine, enabling quantitative cocaine detection within a certain concentration range. This fluorescent sensor significantly reduces sample preprocessing time, offers a basis for rapid onsite cocaine detection, and promises potential for miniaturized testing setups.

Keywords: drug detection, aggregation-induced emission (AIE), nucleic acid aptamer, exonuclease, cocaine

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Authors: M. Nerantzaki, I. Koliakou, D. Bikiaris

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This study evaluates the hypothesis that the incorporation of fibrous hydroxyapatite nanoparticles (nHA) with high crystallinity and high aspect ratio, synthesized by hydrothermal method, into Poly(butylene succinate) (PBSu), improves the bioactivity of the aliphatic polyester and affects new bone growth inhibiting resorption and enhancing bone formation. Hydroxyapatite nanorods were synthesized using a simple hydrothermal procedure. First, the HPO42- -containing solution was added drop-wise into the Ca2+-containing solution, while the molar ratio of Ca/P was adjusted at 1.67. The HA precursor was then treated hydrothermally at 200°C for 72 h. The resulting powder was characterized using XRD, FT-IR, TEM, and EDXA. Afterwards, PBSu nanocomposites containing 2.5wt% (nHA) were prepared by in situ polymerization technique for the first time and were examined as potential scaffolds for bone engineering applications. For comparison purposes composites containing either 2.5wt% micro-Bioglass (mBG) or 2.5wt% mBG-nHA were prepared and studied, too. The composite scaffolds were characterized using SEM, FTIR, and XRD. Mechanical testing (Instron 3344) and Contact Angle measurements were also carried out. Enzymatic degradation was studied in an aqueous solution containing a mixture of R. Oryzae and P. Cepacia lipases at 37°C and pH=7.2. In vitro biomineralization test was performed by immersing all samples in simulated body fluid (SBF) for 21 days. Biocompatibility was assessed using rat Adipose Stem Cells (rASCs), genetically modified by nucleofection with DNA encoding SB100x transposase and pT2-Venus-neo transposon expression plasmids in order to attain fluorescence images. Cell proliferation and viability of cells on the scaffolds were evaluated using fluoresce microscopy and MTT (3-(4,5-dimethylthiazol-2-yl)-2,5 diphenyltetrazolium bromide) assay. Finally, osteogenic differentiation was assessed by staining rASCs with alizarine red using cetylpyridinium chloride (CPC) method. TEM image of the fibrous HAp nanoparticles, synthesized in the present study clearly showed the fibrous morphology of the synthesized powder. The addition of nHA decreased significantly the contact angle of the samples, indicating that the materials become more hydrophilic and hence they absorb more water and subsequently degrade more rapidly. In vitro biomineralization test confirmed that all samples were bioactive as mineral deposits were detected by X-ray diffractometry after incubation in SBF. Metabolic activity of rASCs on all PBSu composites was high and increased from day 1 of culture to day 14. On day 28 metabolic activity of rASCs cultured on samples enriched with bioceramics was significantly decreased due to possible differentiation of rASCs to osteoblasts. Staining rASCs with alizarin red after 28 days in culture confirmed our initial hypothesis as the presence of calcium was detected, suggesting osteogenic differentiation of rACS on PBSu/nHAp/mBG 2.5% and PBSu/mBG 2.5% composite scaffolds.

Keywords: biomaterials, hydroxyapatite nanorods, poly(butylene succinate), scaffolds

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Authors: Yihenew Simegniew Birhan, Hsieh Chih Tsai

Abstract:

The recent advancements in synthetic chemistry and nanotechnology fostered the development of different nanocarriers for enhanced intracellular delivery of pharmaceutical agents to tumor cells. Polymeric micelles (PMs), characterized by small size, appreciable drug loading capacity (DLC), better accumulation in tumor tissue via enhanced permeability and retention (EPR) effect, and the ability to avoid detection and subsequent clearance by the mononuclear phagocyte (MNP) system, are convenient to improve the poor solubility, slow absorption and non-selective biodistribution of payloads embedded in their hydrophobic cores and hence, enhance the therapeutic efficacy of chemotherapeutic agents. Recently, redox-responsive polymeric micelles have gained significant attention for the delivery and controlled release of anticancer drugs in tumor cells. In this study, we synthesized redox-responsive diselenide bond containing amphiphilic polymer, Bi(mPEG-PLGA)-Se₂ from mPEG-PLGA, and 3,3'-diselanediyldipropanoic acid (DSeDPA) using DCC/DMAP as coupling agents. The successful synthesis of the copolymers was verified by different spectroscopic techniques. Above the critical micelle concentration, the amphiphilic copolymer, Bi(mPEG-PLGA)-Se₂, self-assembled into stable micelles. The DLS data indicated that the hydrodynamic diameter of the micelles (123.9 ± 0.85 nm) was suitable for extravasation into the tumor cells through the EPR effect. The drug loading content (DLC) and encapsulation efficiency (EE) of DOX-loaded micelles were found to be 6.61 wt% and 54.9%, respectively. The DOX-loaded micelles showed initial burst release accompanied by sustained release trend where 73.94% and 69.54% of encapsulated DOX was released upon treatment with 6mM GSH and 0.1% H₂O₂, respectively. The biocompatible nature of Bi(mPEG-PLGA)-Se₂ copolymer was confirmed by the cell viability study. In addition, the DOX-loaded micelles exhibited significant inhibition against HeLa cells (44.46%), at a maximum dose of 7.5 µg/mL. The fluorescent microscope images of HeLa cells treated with 3 µg/mL (equivalent DOX concentration) revealed efficient internalization and accumulation of DOX-loaded Bi(mPEG-PLGA)-Se₂ micelles in the cytosol of cancer cells. In conclusion, the intelligent, biocompatible, and the redox stimuli-responsive behavior of Bi(mPEG-PLGA)-Se₂ copolymer marked the potential applications of diselenide-linked mPEG-PLGA micelles for the delivery and on-demand release of chemotherapeutic agents in cancer cells.

Keywords: anticancer drug delivery, diselenide bond, polymeric micelles, redox-responsive

Procedia PDF Downloads 87

Authors: Nicole Virgili, Marco Utili

Abstract:

The design of the Breeding Blanket in Tokamak fusion energy systems has to guarantee sufficient availability in addition to its functions, that are, tritium breeding self-sufficiency, power extraction and shielding (the magnets and the VV). All these function in the presence of extremely harsh operating conditions in terms of heat flux and neutron dose as well as chemical environment of the coolant and breeder that challenge structural materials (structural resistance and corrosion resistance). The movement and activation of fluids from the BB to the Ex-vessel components in a fusion power plant have an important radiological consideration because flowing material can carry radioactivity to safety-critical areas. This includes gamma-ray emission from activated fluid and activated corrosion products, and secondary activation resulting from neutron emission, with implication for the safety of maintenance personnel and damage to electrical and electronic equipment. In addition to the PbLi breeder activation, it is important to evaluate the contribution due to the activated corrosion products (ACPs) dissolved in the lead-lithium eutectic alloy, at different concentration levels. Therefore, the purpose of the study project is to evaluate the PbLi activity utilizing the FISPACT II inventory code. Emphasis is given on how the design of the EU-DEMO WCLL, and potential recycling of the breeder material will be impacted by the activation of PbLi and the associated active corrosion products (ACPs). For this scope the following Computational Tools, Data and Geometry have been considered: • Neutron source: EU-DEMO neutron flux < 1014/cm2/s • Neutron flux distribution in equatorial breeding blanket module (BBM) #13 in the WCLL BB outboard central zone, which is the most activated zone, with the aim to introduce a conservative component utilizing MNCP6. • The recommended geometry model: 2017 EU DEMO CAD model. • Blanket Module Material Specifications (Composition) • Activation calculations for different ACP concentration levels in the PbLi breeder, with a given chemistry in stationary equilibrium conditions, using FISPACT II code. Results suggest that there should be a waiting time of about 10 years from the shut-down (SD) to be able to safely manipulate the PbLi for recycling operations with simple shielding requirements. The dose rate is mainly given by the PbLi and the ACP concentration (x1 or x 100) does not shift the result. In conclusion, the results show that there is no impact on PbLi activation due to ACPs levels.

Keywords: activation, corrosion products, recycling, WCLL BB., PbLi

Procedia PDF Downloads 86

Authors: W. Baumgartner, M. Welti, N. Hild, S. C. Hess, W. J. Stark, G. Meier Bürgisser, P. Giovanoli, J. Buschmann

Abstract:

Perfusion bioreactors are used to solve problems in tissue engineering in terms of sufficient nutrient and oxygen supply. Such problems especially occur in critical size grafts because vascularization is often too slow after implantation ending up in necrotic cores. Biominerizable and biocompatible nanocomposite materials are attractive and suitable scaffold materials for bone tissue engineering because they offer mineral components in organic carriers – mimicking natural bone tissue. In addition, human adipose derived stem cells (ASCs) can potentially be used to increase bone healing as they are capable of differentiating towards osteoblasts or endothelial cells among others. In the present study, electrospun nanocomposite disks of poly-lactic-co-glycolic acid and amorphous calcium phosphate nanoparticles (PLGA/a-CaP) were seeded with human ASCs and eight disks were stacked in a bioreactor running with normal culture medium (no differentiation supplements). Under continuous perfusion and uniaxial cyclic compression, load-displacement curves as a function of time were assessed. Stiffness and energy dissipation were recorded. Moreover, stem cell densities in the layers of the piled scaffold were determined as well as their morphologies and differentiation status (endothelial cell differentiation, chondrogenesis and osteogenesis). While the stiffness of the cell free constructs increased over time caused by the transformation of the a-CaP nanoparticles into flake-like apatite, ASC-seeded constructs showed a constant stiffness. Stem cell density gradients were histologically determined with a linear increase in the flow direction from the bottom to the top of the 3.5 mm high pile (r2 > 0.95). Cell morphology was influenced by the flow rate, with stem cells getting more roundish at higher flow rates. Less than 1 % osteogenesis was found upon osteopontin immunostaining at the end of the experiment (9 days), while no endothelial cell differentiation and no chondrogenesis was triggered under these conditions. All ASCs had mainly remained in their original pluripotent status within this time frame. In summary, we have fabricated a critical size bone graft based on a biominerizable bone-biomimetic nanocomposite with preserved stiffness when seeded with human ASCs. The special feature of this bone graft was that ASC densities inside the piled construct varied with a linear gradient, which is a good starting point for tissue engineering interfaces such as bone-cartilage where the bone tissue is cell rich while the cartilage exhibits low cell densities. As such, this tissue-engineered graft may act as a bone-cartilage interface after the corresponding differentiation of the ASCs.

Keywords: bioreactor, bone, cartilage, nanocomposite, stem cell gradient

Procedia PDF Downloads 285