Search results for: water yield

Authors: Sayed M. Ahmed, Sawsan S. Darwish, Nagib A. Elmarzugi, Mohammad A. Al-Dosari, Mahmoud A. Adam, Nadia A. Al-Mouallimi

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Historical stone surfaces and architectural heritage may undergo unwanted changes due to the exposure to many physical and chemical deterioration factors, the innovative properties of the nano - materials can have advantageous application in the restoration and conservation of the cultural heritage with relation to the tailoring of new products for protection and consolidation of stone. The current work evaluates the effectiveness of inorganic compatible treatments; based on nanosized particles of silica (SiO2) dispersed in silicon based product, commonly used as a water-repellent/ consolidation for the construction materials affected by different kinds of decay. The nanocomposites obtained by dispersing the silica nanoparticles in polymeric matrices SILRES® BS OH 100 (solventless mixtures of ethyl silicates), in order to obtain a new nanocomposite, with hydrophobic and consolidation properties, to improve the physical and mechanical properties of the stone material. The nanocomposites obtained and pure SILRES® BS OH 100 were applied by brush Experimental stone blocks. The efficacy of the treatments has been evaluated after consolidation and artificial Thermal aging, through capillary water absorption measurements, Ultraviolet-light exposure to evaluate photo-induced and the hydrophobic effects of the treated surface, Scanning electron microscopy (SEM) examination is performed to evaluate penetration depth, re-aggregating effects of the deposited phase and the surface morphology before and after artificialaging. Sterio microscopy investigation is performed to evaluate the resistant to the effects of the erosion, acids and salts. Improving of stone mechanical properties were evaluated by compressive strength tests, colorimetric measurements were used to evaluate the optical appearance. All the results get together with the apparent effect that, silica/polymer nanocomposite is efficient material for the consolidation of artistic and architectural sandstone monuments, completely compatible, enhanced the durability of sandstone toward thermal and UV aging. In addition, the obtained nanocomposite improved the stone mechanical properties and the resistant to the effects of the erosion, acids and salts compared to the samples treated with pure SILRES® BS OH 100 without silica nanoparticles.

Keywords: colorimetric measurements, compressive strength, nanocomposites, porous stone consolidation, silica nanoparticles, sandstone

Procedia PDF Downloads 243

Authors: Claudia Cabezas-Zabala, Jairo Lindarte-Artunduaga, Carlos Mario Zuluaga-Dominguez

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Amaranth is an emerging pseudocereal rich in such essential nutrients as protein and dietary fiber, which was employed as an ingredient in the formulation of crackers to evaluate the rheological performance and sensory acceptability of the obtained food. A completely randomized factorial design was used with two factors: (A) ratio of wheat and amaranth flour used in the preparation of the dough, in proportion 90:10 and 80:20 (% w/w) and (B) two levels of inulin addition of 8.4% and 16.7 %, having two control doughs made from amaranth and wheat flour, respectively. Initially, the functional properties of the formulations mentioned were measured, showing no significant differences in the water absorption capacity (WAC) and swelling power (SP), having mean values between 1.66 and 1.81 g/g for WAC and between 1.75 and 1.86 g/g for SP, respectively. The amaranth flour had the highest water holding capacity (WHR) of 8.41 ± 0.15 g/g and emulsifying activity (EA) of 74.63 ± 1.89 g/g. Moreover, the rheological behavior, measured through the use of farinograph, extensograph, Mixolab, and falling index, showed that the formulation containing 20% of amaranth flour and 7.16% of inulin had a rheological behavior similar to the control produced exclusively with wheat flour, being the former, the one selected for the preparation of crackers. For this formulation, the farinograph showed a mixing tolerance index of 11 UB, indicating a strong and cohesive dough; likewise, the Mixolab showed dough reaches stability at 6.47 min, indicating a good resistance to mixing. On the other hand, the extensograph exhibited a dough resistance of 637 UB, as well as extensibility of 13.4 mm, which corresponds to a strong dough capable of resisting the laminate. Finally, the falling index was 318 s, which indicates the crumb will retain enough air to enhance the crispness of a characteristic cracker. Finally, a sensory consumer test did not show significant differences in the evaluation of aroma between the control and the selected formulation, while this latter had a significantly lower rating in flavor. However, a purchase intention of 70 % was observed among the population surveyed. The results obtained in this work give perspectives for the industrial use of amaranth in baked goods. Additionally, amaranth has been a product typically linked to indigenous populations in the Andean South American countries; therefore, the search for diversification and alternatives of use for this pseudocereal has an impact on the social and economic conditions of such communities. The technological versatility and nutritional quality of amaranth is an advantage for consumers, favoring the consumption of healthy products with important contributions of dietary fiber and protein.

Keywords: amaranth, crackers, rheology, pseudocereals, kneaded products

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Authors: Yasir Hassan Satti Mohammed

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The wheat cleaner was designed, manufactured, and tested in the workshop of the department of agricultural engineering, faculty of agricultural sciences, university of Dongola, the northern state of Sudan, for the purpose of enhancing productivity for small-scale-farmers who used to plant their saved wheat seeds every season with all risk of weed infestation and low viability. A one-season field experiment was then conducted according to the Randomized Complete Block Design (RCBD) experimental design in the demonstration farm of Dongola research station using clean seeds and unclean seeds of a local wheat variety (Imam); two different planting methods were also adopted in the experiment. One is the traditional seed drilling within the recommended seed rate (50 kg.feddan⁻¹), whereas the other was the precision seeding method using half of the recommended seed rate (25 kg.feddan⁻¹). The effect of seed type and planting method on field parameters were investigated, and the data was then analyzed using a computer application SAS system version 9.3. The results revealed significant (P ≥ 0.05) and highly significant (P ≥ 0.01) differences between treatments. The precision seeding method with clean seeds increased the number of kernels per spike (KS), tillers per plant (TPP), one thousand kernels mass (TKM), the biomass of wheat (BWT), and total yield (TOY), whereas weeds per area (WSM), the biomass of weeds (BWD) and weight of weed seeds were apparently decreased compared to seed drilling with unclean seed. Wheat seed cleaner could be of great benefit for small-scale wheat farmers in Sudan who cannot afford the cleaned seeds commercially provided by the local government.

Keywords: wheat cleaner, precision seeding, seed drilling method, small-scale farmers

Procedia PDF Downloads 82

Authors: Roopchand Tandon, Zaheer Khan Yusufzai, R. Manna, R. K. Mandal

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Present work describes microstructures, mechanical properties, and texture characteristics of the friction stir processed AA7075T7352 aluminum alloy. Phases were analyzed with the help of x-ray diffractometre (XRD), transmission electron microscope (TEM) along with the differential scanning calorimeter (DSC). Depth-wise microstructures and dislocation characteristics from the nugget-zone of the friction stir processed specimens were studied using the bright field (BF) and weak beam dark-field (WBDF) TEM micrographs, and variation in the microstructures as well as dislocation characteristics were the noteworthy features found. XRD analysis display changes in the chemistry as well as size of the phases in the nugget and heat affected zones (Nugget and HAZ). Whereas the base metal (BM) microstructures remain un-affected. High density dislocations were noticed in the nugget regions of the processed specimen, along with the formation of dislocation contours and tangles. .The ɳ’ and ɳ phases, along with the GP-Zones were completely dissolved and trapped by the dislocations. Such an observations got corroborated to the improved mechanical as well as stress corrosion cracking (SCC) performances. Bulk texture and residual stress measurements were done by the Panalytical Empyrean MRD system with Co- kα radiation. Nugget zone (NZ) display compressive residual stress as compared to thermo-mechanically(TM) and heat affected zones (HAZ). Typical f.c.c. deformation texture components (e.g. Copper, Brass, and Goss) were seen. Such a phenomenon is attributed to the enhanced hardening as well as other mechanical performance of the alloy. Mechanical characterizations were done using the tensile test and Anton Paar Instrumented Micro Hardness tester. Enhancement in the yield strength value is reported from the 89MPa to the 170MPa; on the other hand, highest hardness value was reported in the nugget-zone of the processed specimens.

Keywords: aluminum alloy, mechanical characterization, texture characterstics, friction stir processing

Procedia PDF Downloads 87

Authors: Wilko Planje, Remco Pollé, Frank van Buuren

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An increased share of renewable energy sources in the built environment implies the usage of energy buffers to match supply and demand and to prevent overloads of existing grids. Compact heat storage systems based on thermochemical materials (TCM) are promising to be incorporated in future installations as an alternative for regular thermal buffers. This is due to the high energy density (1 – 2 GJ/m3). In order to determine the feasibility of TCM-based systems on building level several installation configurations are simulated and analyzed for different mixes of renewable energy sources (solar thermal, PV, wind, underground, air) for apartments/multistore-buildings for the Dutch situation. Thereby capacity, volume and financial costs are calculated. The simulation consists of options to include the current and future wind power (sea and land) and local roof-attached PV or solar-thermal systems. Thereby, the compact thermal buffer and optionally an electric battery (typically 10 kWhe) form the local storage elements for energy matching and shaving purposes. Besides, electric-driven heat pumps (air / ground) can be included for efficient heat generation in case of power-to-heat. The total local installation provides both space heating, domestic hot water as well as electricity for a specific case with low-energy apartments (annually 9 GJth + 8 GJe) in the year 2025. The energy balance is completed with grid-supplied non-renewable electricity. Taking into account the grid capacities (permanent 1 kWe/household), spatial requirements for the thermal buffer (< 2.5 m3/household) and a desired minimum of 90% share of renewable energy per household on the total consumption the wind-powered scenario results in acceptable sizes of compact thermal buffers with an energy-capacity of 4 - 5 GJth per household. This buffer is combined with a 10 kWhe battery and air source heat pump system. Compact thermal buffers of less than 1 GJ (typically volumes 0.5 - 1 m3) are possible when the installed wind-power is increased with a factor 5. In case of 15-fold of installed wind power compact heat storage devices compete with 1000 L water buffers. The conclusion is that compact heat storage systems can be of interest in the coming decades in combination with well-retrofitted low energy residences based on the current trends of installed renewable energy power.

Keywords: compact thermal storage, thermochemical material, built environment, renewable energy

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Authors: Panupong Lohrattanarungrot, Falan Srisuriyachai

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Polymer flooding is a well-known technique used for controlling mobility ratio in heterogeneous reservoirs, leading to improvement of sweep efficiency as well as wellbore profile. However, low injectivity of viscous polymer solution attenuates oil recovery rate and consecutively adds extra operating cost. An attempt of this study is to improve injectivity of polymer solution while maintaining recovery factor, enhancing effectiveness of polymer flooding method. This study is performed by using reservoir simulation program to modify conventional single polymer slug into sequential polymer flooding, emphasizing on increasing of injectivity and also reduction of polymer amount. Selection of operating conditions for single slug polymer including pre-injected water, polymer concentration and polymer slug size is firstly performed for a layered-heterogeneous reservoir with Lorenz coefficient (Lk) of 0.32. A selected single slug polymer flooding scheme is modified into sequential polymer flooding with reduction of polymer concentration in two different modes: Constant polymer mass and reduction of polymer mass. Effects of Residual Resistance Factor (RRF) is also evaluated. From simulation results, it is observed that first polymer slug with the highest concentration has the main function to buffer between displacing phase and reservoir oil. Moreover, part of polymer from this slug is also sacrificed for adsorption. Reduction of polymer concentration in the following slug prevents bypassing due to unfavorable mobility ratio. At the same time, following slugs with lower viscosity can be injected easily through formation, improving injectivity of the whole process. A sequential polymer flooding with reduction of polymer mass shows great benefit by reducing total production time and amount of polymer consumed up to 10% without any downside effect. The only advantage of using constant polymer mass is slightly increment of recovery factor (up to 1.4%) while total production time is almost the same. Increasing of residual resistance factor of polymer solution yields a benefit on mobility control by reducing effective permeability to water. Nevertheless, higher adsorption results in low injectivity, extending total production time. Modifying single polymer slug into sequence of reduced polymer concentration yields major benefits on reducing production time as well as polymer mass. With certain design of polymer flooding scheme, recovery factor can even be further increased. This study shows that application of sequential polymer flooding can be certainly applied to reservoir with high value of heterogeneity since it requires nothing complex for real implementation but just a proper design of polymer slug size and concentration.

Keywords: polymer flooding, sequential, heterogeneous reservoir, residual resistance factor

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Authors: Homayon Ahmad Panahi, Nika Shakerin, Farahnaz Zolriasatain, Elham Moniri

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In this research, poly-ethylene terephthalate granule was prepared from Tak Corporation. The granule was characterized by fourier transform infra-red spectroscopy. Then the effects of various parameters on brilliant green sorption such as pH, contact time were studied. The optimum pH value for sorption of brilliant green was 6. The sorption capacity of the granule for brilliant green was 4.6 mg g−1. The profile of brilliant green uptake on this sorbent reflects a good accessibility of the chelating sites in the poly-ethylene terephthalate granule. The developed method was utilized for the determination of brilliant green in environmental water samples by UV/Vis spectrophotometry with satisfactory results.

Keywords: poly-ethylene terephthalate granule, brilliant green, environmental sample, removal

Procedia PDF Downloads 417

Authors: Ilona Pavlovska, Aneka Klavina, Agris Auce, Ivars Vanadzins, Alise Silova, Laura Komarovska, Linda Paegle, Baiba Silamikele, Linda Dobkevica

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Freshwater sapropel is a common material formed by complex biological transformations of Holocene sediments in the water basement of the lakes in Latvia that has the potential to be used as medical mud. Sapropel forms over a long period in shallow waters by slowly decomposing organic sediment and has different compositions depending on the location of the source, surroundings, the water regime, etc. Official geological survey of Latvia lakes, from Latvian lake database (ezeri.lv), used in the selection of the area of the exploration. The multifunctional effect of sapropel on the whole organism explained by its complex chemical and biological structure. This unique, organic substance and its ability to maintain heat for a long time ensures deep tissue warming and has a positive effect on the treatment of various joint and skin diseases. Sapropel is a valuable resource with multiple areas of application. Investigation of sapropel sediments and survey of the five sites selected according to the criteria performed in the current study. Also, our study includes sampling at different depths and their initial treatment, evaluation of external signs, and study of physical-chemical parameters, as well as analysis of biochemical parameters and evaluation of microbiological indicators. The main selection criteria were sapropel deposits depth, hydrological regime, the history of agriculture next to the lake, and the potential exposure to industrial waste. One hundred and five sapropel samples obtained from five lakes (Audzelu, Dunakla, Ivusku, Zielu, and Mazars Kivdalova) during the wintertime. The main goal of the study is to carry out detailed and systematic research on the medical properties of sapropel to be obtained in Latvia, to promote its scientifically based use in balneology, to develop new medical procedures and services, and to promote the development of new exportable products. Latvian freshwater sapropel could be used as raw material for getting sapropel extract and use it as a remedy. All mentioned above brings us to the main question for sapropel usage in medicine, balneology, and pharmacy “how to develop quality criteria for raw sapropel and its extracts. The research was co-financed by the project "Analysis of characteristics of medical sapropel and its usage for medical purposes and elaboration of industrial extraction methods" No.1.1.1.1/16/A/165.

Keywords: balneology, extracts, freshwater sapropel, Latvian lakes, medical mud, sapropel

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Authors: Thapelo Aubrey Motsieng

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Fluidized bed combustion (FBC) is a clean coal technology used in the combustion of low-grade coals for power generation. The production of large solid wastes such as bottom ashes from this process is a problem. The bottom ash contains some toxic elements which can leach out soils and contaminate surface and ground water; for this reason, they can neither be disposed of in landfills nor lagoons anymore. The production of geopolymers from bottom ash for structural and concrete applications is an option for their disposal. In this study, the waste bottom ash obtained from the combustion of three low grade South African coals in a bubbling fluidized bed reactor was used to produce geopolymers. The geopolymers were cured in a household microwave. The results showed that the microwave curing enhanced the reactivity and strength of the geopolymers.

Keywords: bottom ash, geopolymers, coal, compressive strength

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Authors: Laura Victoria Vigoya Morales, David Rolando Suarez Mora

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The problem of detecting enterococcus faecalis is receiving considerable attention with the new cases of beachgoers infected with the bacteria, which can be found in fecal matter. The process detection of this kind of bacteria would be taking a long time, which waste time and money as a result of closing recreation place, like beach or pools. Hence, new methods for automating the process of detecting and recognition of this bacteria has become in a challenge. This article describes a novel approach to detect the enterococcus faecalis bacteria in water by using an octave algorithm, which embody a network neural. This document shows result of performance, quality and integrity of the algorithm.

Keywords: Enterococcus faecalis, image treatment, octave and network neuronal

Procedia PDF Downloads 213

Authors: Yuan-Hao Lee, Chia-Wei Lee, Ming-Fang Lin, Tzu-Huei Wu, Chih-Hsiang Ko, Wing P. Chan

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Computed tomography (CT) scan of the head is a good method for investigating cranial lesions. However, radiation-induced oxidative stress can be accumulated in the eyes and promote carcinogenesis and cataract. In this regard, we aimed to protect the eyes with barium sulfate shield(s) during CT scans and investigate the resultant image quality and radiation dose to the eye. Patients who underwent health examinations were selectively enrolled in this study in compliance with the protocol approved by the Ethics Committee of the Joint Institutional Review Board at Taipei Medical University. Participants’ brains were scanned with a water-based marker simultaneously by a multislice CT scanner (SOMATON Definition Flash) under a fixed tube current-time setting or automatic tube current modulation (TCM). The lens dose was measured by Gafchromic films, whose dose response curve was previously fitted using thermoluminescent dosimeters, with or without barium sulfate or bismuth-antimony shield laid above. For the assessment of image quality CT images at slice planes that exhibit the interested regions on the zygomatic, orbital and nasal bones of the head phantom as well as the water-based marker were used for calculating the signal-to-noise and contrast-to-noise ratios. The application of barium sulfate and bismuth-antimony shields decreased 24% and 47% of the lens dose on average, respectively. Under topogram-based TCM, the dose saving power of bismuth-antimony shield was mitigated whereas that of barium sulfate shield was enhanced. On the other hand, the signal-to-noise and contrast-to-noise ratios of DSCT images were decreased separately by barium sulfate and bismuth-antimony shield, resulting in an overall reduction of the CNR. In contrast, the integration of topogram-based TCM elevated signal difference between the ROIs on the zygomatic bones and eyeballs while preferentially decreasing the signal-to-noise ratios upon the use of barium sulfate shield. The results of this study indicate that the balance between eye exposure and image quality can be optimized by combining eye shields with topogram-based TCM on the multislice scanner. Eye shielding could change the photon attenuation characteristics of tissues that are close to the shield. The application of both shields on eye protection hence is not recommended for seeking intraorbital lesions.

Keywords: computed tomography, barium sulfate shield, dose saving, image quality

Procedia PDF Downloads 254

Authors: A. Benhadji, M. Taleb Ahmed

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Among the various methods of treatment, advanced oxidation processes (AOP) are the most promising ones. In this study, Peroxi Electrocoagulation Process (PEP) was investigated for the treatment of detergent wastewater. The process was compared with electrooxidation treatment. The results showed that chemical oxygen demand (COD) was high 7584 mgO₂.L^-1, while the biochemical oxygen demand was low (250 mgO₂.L^-1). This wastewater was hardly biodegradable. Electrochemical process was carried out for the removal of detergent using a glass reactor with a volume of 1 L and fitted with three electrodes. A direct current (DC) supply was used. Samples were taken at various current density (0.0227 A/cm² to 0.0378 A/cm²) and reaction time (1-2-3-4 and 5 hour). Finally, the COD was determined. The results indicated that COD removal efficiency of PEP was observed to increase with current intensity and reached to 77% after 5 h. The highest removal efficiency was observed after 5 h of treatment.

Keywords: AOP, COD, detergent, PEP, wastewater

Procedia PDF Downloads 110

Authors: Francesca Radice

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Domestic and sexual violence provokes, on average in Australia, one female death per week due to intimate violence behaviours. 83% of couples meet online, and intercepting domestic and sexual violence at this level would be beneficial. It has been observed that violent or coercive behaviour has been apparent from initial conversations on dating apps like Tinder. Child pornography, stalking, and coercive control are some criminal offences from dating apps, including women murdered after finding partners through Tinder. Police databases and predictive policing are novel approaches taken to prevent crime before harm is done. This research will investigate how police databases can be used in a privacy-preserving way to characterise users in terms of their potential for violent crime. Using the COPS database of NSW Police, we will explore how the past criminal record can be interpreted to yield a category of potential danger for each dating app user. It is up to the judgement of each subscriber on what degree of the potential danger they are prepared to enter into. Sentiment analysis is an area where research into natural language processing has made great progress over the last decade. This research will investigate how sentiment analysis can be used to interpret interchanges between dating app users to detect manipulative or coercive sentiments. These can be used to alert law enforcement if continued for a defined number of communications. One of the potential problems of this approach is the potential prejudice a categorisation can cause. Another drawback is the possibility of misinterpreting communications and involving law enforcement without reason. The approach will be thoroughly tested with cross-checks by human readers who verify both the level of danger predicted by the interpretation of the criminal record and the sentiment detected from personal messages. Even if only a few violent crimes can be prevented, the approach will have a tangible value for real people.

Keywords: sentiment analysis, data mining, predictive policing, virtual manipulation

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Authors: Engy Shokry, Giancarlo La Marca, Maria Luisa Della Bona

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Newborn screening for Congenital Adrenal Hyperplasia (CAH) relies on quantification of 17α-hydroxyprogesterone using enzyme immunoassays. These assays, in spite of being rapid, readily available and easy to perform, its reliability was found questionable due to lack of selectivity and specificity resulting in large number of false-positives, consequently family anxiety and associated hospitalization costs. To improve specificity of conventional 17α-hydroxyprogesterone screening which may experience false transient elevation in preterm, low birth weight or acutely ill neonates, steroid profiling by LC-MS/MS as a second-tier test was implemented. Unlike the previously applied LC-MS/MS methods, with the disadvantage of requiring a relatively high number of blood drops. Since newborn screening tests are increasing, it is necessary to minimize the sample volume requirement to make the maximum use of blood samples collected on filter paper. The proposed new method requires just one 3.2 mm dried blood spot (DBS) punch. Extraction was done using methanol: water: formic acid (90:10:0.1, v/v/v) containing deuterium labelled internal standards. Extracts were evaporated and reconstituted in 10 % acetone in water. Column switching strategy for on-line sample clean-up was applied to improve the chromatographic run. The first separative step retained the investigated steroids and passed through the majority of high molecular weight impurities. After the valve switching, the investigated steroids are back flushed from the POROS® column onto the analytical column and separated using gradient elution. Found quantitation limits were 5, 10 and 50 nmol/L for 17α-hydroxyprogesterone, androstenedione and cortisol respectively with mean recoveries of between 98.31-103.24 % and intra-/ inter-assay CV% < 10 % except at LLOQ. The method was validated using standard addition calibration and isotope dilution strategies. Reference ranges were determined by analysing samples from 896 infants of various ages at the time of sample collection. The method was also applied on patients with confirmed CAH. Our method represents an attractive combination of low sample volume requirement, minimal sample preparation time without derivatization and quick chromatography (5 min). The three steroid profile and the concentration ratios (17OHP + androstenedione/cortisol) allowed better screening outcomes of CAH reducing false positives, associated costs and anxiety.

Keywords: congenital adrenal hyperplasia (CAH), 17α-hydroxyprogesterone, androstenedione, cortisol, LC-MS/MS

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Authors: Dwi Arisandi Wijaya, Ernawati Arifin Giri-Rachman, Neni Nurainy

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Typhoid fever disease can be prevented by using a polysaccharide-based vaccine Vi which is a virulence factor of S.typhi. To produce high yield Vi polysaccharide from bacteria, it is important to know the biosynthesis of Vi polysaccharide and the regulators involved. In the In vivo condition, S. typhi faces different osmolarity, and the bacterial two-component system OmpR-EnvZ, regulate by up and down Capsular Vi polysaccharide biosynthesis. A high yielded Vi Polysaccharide strain, S. typhi strain C6524 used to study the effect of media osmolarity on Vi polysaccharide biosynthesis and the osmoregulation pattern of S. typhi strain C6524. The methods were performed by grown S. typhi strain C6524 grown on medium with 50 mM, 100 mM, and 150 mM osmolarity with the batch system. Vi polysaccharide concentration was measured by ELISA method. For further investigation of the osmoregulation pattern of strain C6524, the osmoregulator gene, OmpR, has been isolated and sequenced using the specific primer of the OmpR gene. Nucleotide sequence analysis is done with BLAST and Lallign. Amino Acid sequence analysis is done with Prosite and Multiple Sequence Alignment. The results of cultivation showed the average content of polysaccharide Vi for 50 mM, 100 mM, and 150 mM osmolarities 11.49 μg/mL, 12.06 μg/mL, and 14.53 μg/mL respectively. Analysis using Anova stated that the osmolarity treatment of 150 mM significantly affects Vi content. Analysis of nucleotide sequences shows 100% identity between S. typhi strain C6524 and Ty2. Analysis of amino acid sequences shows that the OmpR response regulator protein of the C6524 strain also has a α4-β5-α5 motif which is important for the regulatory activation system when phosphorylation occurs by domain kinase. This indicates that the regulator osmolarity response of S. typhi strain C6524 has no difference with the response regulator owned by S. typhi strain Ty2. A high Vi response rate in the 150 mM osmolarity treatment requires further research for RcsB-RcsC, another two-component system involved in Vi Biosynthesis.

Keywords: osmoregulator, OmpR, Salmonella, Vi polysaccharide

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Authors: Velasco-Rendón María Del Carmen, Cuéllar-Bermúdez Sara Paulina, Parra-Saldívar Roberto

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Phycocyanin is a blue pigment protein with fluorescent activity produced by cyanobacteria. It has been recently studied to determine its anticancer, antioxidant and antiinflamatory potential. Since 2014 it was approved as a Generally Recognized As Safe (GRAS) proteic pigment for the food industry. Therefore, phycocyanin shows potential for the food, nutraceutical, pharmaceutical and diagnostics industry. Conventional phycocyanin extraction includes buffer solutions and ammonium sulphate followed by chromatography or ATPS for protein separation. Therefore, further purification steps are time-requiring, energy intensive and not suitable for scale-up processing. This work presents an alternative to conventional methods that also allows large scale application with commercially available equipment. The extraction was performed by exposing the dry biomass to mechanical cavitation and salting out with NaCl to use an edible reagent. Also, isoelectric point precipitation was used by addition of HCl and neutralization with NaOH. The results were measured and compared in phycocyanin concentration, purity and extraction yield. Results showed that the best extraction condition was the extraction by salting out with 0.20 M NaCl after 30 minutes cavitation, with a concentration in the supernatant of 2.22 mg/ml, a purity of 3.28 and recovery from crude extract of 81.27%. Mechanical cavitation presumably increased the solvent-biomass contact, making the crude extract visibly dark blue after centrifugation. Compared to other systems, our process has less purification steps, similar concentrations in the phycocyanin-rich fraction and higher purity. The contaminants present in our process edible NaCl or low pHs that can be neutralized. It also can be adapted to a semi-continuous process with commercially available equipment. This characteristics make this process an appealing alternative for phycocyanin extraction as a pigment for the food industry.

Keywords: extraction, phycocyanin, precipitation, scale-up

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Authors: Emmanuelle Merat, Arnaud Aubert, Sophie Cambos, Francis Vial, Patrick Beau

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Basically, consumers are sensitive to many stimuli when applying a cream: brand, packaging and indeed formulation compositions. Many studies demonstrated the influence of some stimuli such as brand, packaging, formula color and odor (e.g. in make-up applications). Those parameters influence perceived quality of the product. The objective of this work is to further investigate the relationship between nude skincare basic compositions with different textures and consumer experience. A tentative final step will be to connect the consumer feelings with key ingredients in the compositions. A new approach was developed to better understand touch-related subjective experience in consumers based on a combination of methods: sensory analysis with ten experts, preference mapping on one hundred female consumers and emotional assessments on thirty consumers (verbal and non-verbal through prosody and gesture monitoring). Finally, a methodology based on ‘sensorial trip’ (after olfactory, haptic and musical stimuli) has been experimented on the most interesting textures with 10 consumers. The results showed more or less impact depending on compositions and also on key ingredients. Three types of formulation particularly attracted the consumer: an aqueous gel, an oil-in-water emulsion, and a patented gel-in-oil formulation type. Regarding these three formulas, the preferences were both revealed through sensory and emotion tests. One was recognized as the most innovative in consumer sensory test whereas the two other formulas were discriminated in emotions evaluation. The positive emotions were highlighted especially in prosody criteria. The non-verbal analysis, which corresponds to the physical parameters of the voice, showed high pitch and amplitude values; linked to positive emotions. Verbatim, verbal content of responses (i.e., ideas, concepts, mental images), confirmed the first conclusion. On the formulas selected for their positive emotions generation, the ‘sensorial trip’ provided complementary information to characterize each emotional profile. In the second step, dedicated to better understand ingredients power, two types of ingredients demonstrated an obvious input on consumer preference: rheology modifiers and emollients. As a conclusion, nude cosmetic compositions with well-chosen textures and ingredients can positively stimulate consumer emotions contributing to capture their preference. For a complete achievement of the study, a global approach (Asia, America territories...) should be developed.

Keywords: sensory, emotion, cosmetic formulations, ingredients' influence

Procedia PDF Downloads 167

Authors: Gordana Ćetković, Sanja Podunavac-Kuzmanović, Jasna Čanadanović-Brunet, Vesna Tumbas Šaponjac, Vanja Šeregelj, Jelena Vulić, Slađana Stajčić

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The color of food is one of the decisive factors for consumers. Potential toxicity of artificial food colorants has led to the consumers' preference for natural products over products with artificial colors. Natural pigments have many bioactive functions, such as antioxidant, provitamin and many other. Having this in mind, the acceptability of natural colorants by the consumers is much higher. Being present in all photosynthetic plant tissues carotenoids are probably most widespread pigments in nature. Carrot (Daucus carota) is a good source of functional food components. Carrot is especially rich in carotenoids, mainly α- and β-carotene and lutein. For this study, carrot was extracted using classical extraction with hexane and ethyl acetate, as well as supercritical CO₂ extraction. The extraction efficiency was evaluated by estimation of carotenoid yield determined spectrophotometrically. Classical extraction using hexane (18.27 mg β-carotene/100 g DM) was the most efficient method for isolation of carotenoids, compared to ethyl acetate classical extraction (15.73 mg β-carotene/100 g DM) and supercritical CO₂ extraction (0.19 mg β-carotene/100 g DM). Three carrot extracts were tested in terms of antioxidant activity using DPPH and reducing power assay as well. Surprisingly, ethyl acetate extract had the best antioxidant activity on DPPH radicals (AADPPH=120.07 μmol TE/100 g) while hexane extract showed the best reducing power (RP=1494.97 μmol TE/100 g). Hexane extract was chosen as the most potent source of carotenoids and was encapsulated in whey protein by freeze-drying. Carotenoid encapsulation efficiency was found to be high (89.33%). Based on our results it can be concluded that carotenoids from carrot can be efficiently extracted using hexane and classical extraction method. This extract has the potential to be applied in encapsulated form due to high encapsulation efficiency and coloring capacity. Therefore it can be used for dietary supplements development and food fortification.

Keywords: carotenoids, carrot, extraction, encapsulation

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Authors: Mohammad Asadpour

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Cryptosporidium spp. is zoonotic pathogens transmissible from a variety of animals to humans and is a considerable public health concern. Calves have been identified in numerous reports as a major source of environmental contamination with this pathogen. Parasite has a different species that are the cases of zoonotic disease in immunodeficient people and neonatal calves. Cryptosporidium oocysts are extremely resistant to chlorine and other physical cases that commonly used in drinking water. Reproduction of resistant oocytes is a way for this monoxenous parasite to remain in the environment. Cryptosporidium parvum is the most important species that has human and cattle genotypes. Cryptosporidium is one of the most important causes of diarrhea in neonatal calves and also, one of the four causes of diarrhea symptoms in pre-weaned calves. Because of the incompetent immune system in calves, Cryptosporidium infection is the cause of a lot of problems in raising farms.

Keywords: Cryptosporidium spp, dairy calves, importance, veterinary medicine

Procedia PDF Downloads 569

Authors: Yves Lacroix, Van Van Than, Didier Léandri, Pierre Liardet

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The tombolo of Giens is located in the town of Hyères (France). We recall the history of coastal erosion, and prominent factors affecting the evolution of the western tombolo. We then discuss the possibility of stabilizing the western tombolo. Our argumentation relies on a coupled model integrating swells, currents, water levels and sediment transport. We present the conclusions of the simulations of various scenarios, including pre-existing propositions from coastal engineering offices. We conclude that beach replenishment seems to be necessary but not sufficient for the stabilization of the beach. Breakwaters reveal effective particularly in the most exposed northern area. Some solutions fulfill conditions so as to be elected as satisfactory. We give a comparative analysis of the efficiency of 14 alternatives for the protection of the tombolo.

Keywords: breakwaters, coupled models, replenishment, silting

Procedia PDF Downloads 375

Authors: Jamilah Syafawati Yaacob, Muhammad Aiman Ramli

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Cili padi or Capsicum frutescens is one of capsicum species from nightshade family, Solanaceae. It is famous in Malaysia and is widely used as a food ingredient. Capsicum frutescens also possess vast medicinal properties. The objectives of this study are to determine the most optimum 2,4-D hormone concentration for callus induction from stem explants C. frutescens and the effects of different 2,4-D concentrations on expression of compounds from C. frutescens. Seeds were cultured on MS media without hormones (MS basal media) to yield aseptic seedlings of this species, which were then used to supply explant source for subsequent tissue culture experiments. Stem explants were excised from aseptic seedlings and cultured on MS media supplemented with various concentrations (0.1, 0.3 and 0.5 mg/L) of 2,4-D to induce formation of callus. Fresh weight, dry weight and callus growth percentage in all samples were recorded. The highest mean of dry weight was observed in MS media supplemented with 0.5 mg/L 2,4-D, where 0.4499 ± 0.106 g of callus was produced. The highest percentage of callus growth (16.4%) was also observed in cultures supplemented with 0.5 mg/L 2,4-D. The callus samples were also subjected to HPLC-MS to evaluate the effect of hormone concentration on expression of bio active compounds in different samples. Results showed that caffeoylferuloylquinic acids were present in all samples, but was most abundant in callus cells supplemented with 0.3 & 0.5 mg/L 2,4-D. Interestingly, there was an unknown compound observed to be highly expressed in callus cells supplemented with 0.1 mg/L 2,4-D, but its presence was less significant in callus cells supplemented with 0.3 and 0.5 mg/L 2,4-D. Furthermore, there was also a compound identified as octadecadienoic acid, which was uniquely expressed in callus supplemented with 0.5 mg/L 2,4-D, but absent in callus cells supplemented with 0.1 and 0.3 mg/L 2,4-D. The results obtained in this study indicated that plant growth regulators played a role in expression of secondary metabolites in plants. The increase or decrease of these growth regulators may have triggered a change in the secondary metabolite biosynthesis pathways, thus causing differential expression of compounds in this plant.

Keywords: callus, in vitro, secondary metabolite, 2, 4-Dichlorophenoxyacetic acid

Procedia PDF Downloads 362

Authors: Stefan Peters, Phillip Roetman

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The global loss of biodiversity is threatening the benefits nature provides to human populations and has become a more pressing issue than climate change and requires immediate attention. While there have been successful global agreements for environmental protection, such as the Montreal Protocol, these are rare, and we cannot rely on them solely. Thus, it is crucial to take national and local actions to support biodiversity. Australia is one of the 17 countries in the world with a high level of biodiversity, and its cities are vital habitats for endangered species, with more of them found in urban areas than in non-urban ones. However, the protection of biodiversity in metropolitan Adelaide has been inadequate, with over 130 species disappearing since European colonization in 1836. In this research project we conceptualized, developed and implemented a framework for wildlife Habitat Hotspots and Habitat Corridor modelling in an urban context using geographic data and GIS modelling and analysis. We used detailed topographic and other geographic data provided by a local council, including spatial and attributive properties of trees, parcels, water features, vegetated areas, roads, verges, traffic, and census data. Weighted factors considered in our raster-based Habitat Hotspot model include parcel size, parcel shape, population density, canopy cover, habitat quality and proximity to habitats and water features. Weighted factors considered in our raster-based Habitat Corridor model include habitat potential (resulting from the Habitat Hotspot model), verge size, road hierarchy, road widths, human density, and presence of remnant indigenous vegetation species. We developed a GIS model, using Python scripting and ArcGIS-Pro Model-Builder, to establish an automated reproducible and adjustable geoprocessing workflow, adaptable to any study area of interest. Our habitat hotspot and corridor modelling framework allow to determine and map existing habitat hotspots and wildlife habitat corridors. Our research had been applied to the study case of Burnside, a local council in Adelaide, Australia, which encompass an area of 30 km2. We applied end-user expertise-based category weightings to refine our models and optimize the use of our habitat map outputs towards informing local strategic decision-making.

Keywords: biodiversity, GIS modeling, habitat hotspot, wildlife corridor

Procedia PDF Downloads 97

Authors: Saeed Bagherifam, Trevor Brown, Chris Fellows, Ravi Naidu

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Over the last century, rapid urbanization, industrial emissions, and mining activities have resulted in widespread contamination of the environment by heavy metal(loid)s. Arsenic (As) is a toxic metalloid belonging to group 15 of the periodic table, which occurs naturally at low concentrations in soils and the earth’s crust, although concentrations can be significantly elevated in natural systems as a result of dispersion from anthropogenic sources, e.g., mining activities. Bioavailability is the fraction of a contaminant in soils that is available for uptake by plants, food chains, and humans and therefore presents the greatest risk to terrestrial ecosystems. Numerous attempts have been made to establish in situ and ex-situ technologies of remedial action for remediation of arsenic-contaminated soils. In situ stabilization techniques are based on deactivation or chemical immobilization of metalloid(s) in soil by means of soil amendments, which consequently reduce the bioavailability (for biota) and bioaccessibility (for humans) of metalloids due to the formation of low-solubility products or precipitates. This study investigated the effectiveness of two different types of synthetic manganese and iron oxides (birnessite and goethite) for stabilization of As in a soil spiked with 1000 mg kg⁻¹ of As and treated with 10% dosages of soil amendments. Birnessite was made using HCl and KMnO₄, and goethite was synthesized by the dropwise addition of KOH into Fe(NO₃) solution. The resulting contaminated soils were subjected to a series of chemical extraction studies including sequential extraction (BCR method), single-step extraction with distilled (DI) water, 2M HNO₃ and simplified bioaccessibility extraction tests (SBET) for estimation of bioaccessible fractions of As in two different soil fractions ( < 250 µm and < 2 mm). Concentrations of As in samples were measured using inductively coupled plasma mass spectrometry (ICP-MS). The results showed that soil with birnessite reduced bioaccessibility of As by up to 92% in both soil fractions. Furthermore, the results of single-step extractions revealed that the application of both birnessite and Goethite reduced DI water and HNO₃ extractable amounts of arsenic by 75, 75, 91, and 57%, respectively. Moreover, the results of the sequential extraction studies showed that both birnessite and goethite dramatically reduced the exchangeable fraction of As in soils. However, the amounts of recalcitrant fractions were higher in birnessite, and Goethite amended soils. The results revealed that the application of both birnessite and goethite significantly reduced bioavailability and the exchangeable fraction of As in contaminated soils, and therefore birnessite and Goethite amendments might be considered as promising adsorbents for stabilization and remediation of As contaminated soils.

Keywords: arsenic, bioavailability, in situ stabilisation, metalloid(s) contaminated soils

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Authors: Arvan Prakash Ankitha, Madasamy Arockiasamy

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The increasing demand for adopting pile foundations in bridgeshas pointed towardsthe need to constantly improve the existing analytical techniques for better understanding of the behavior of such foundation systems. This study presents a simplistic approach using the energy-based method to assess the displacement responses of piles subjected to general loading conditions: Axial Load, Lateral Load, and a Bending Moment. The governing differential equations and the boundary conditions for a bridge pile embedded in multi-layered soil strata subjected to the general loading conditions are obtained using the Hamilton’s principle employing variational principles and minimization of energies. The soil non-linearity has been incorporated through simple constitutive relationships that account for degradation of soil moduli with increasing strain values.A simple power law based on published literature is used where the soil is assumed to be nonlinear-elastic and perfectly plastic. A Tresca yield surface is assumed to develop the soil stiffness variation with different strain levels that defines the non-linearity of the soil strata. This numerical technique has been applied to a pile foundation in a two - layered soil strata for a pier supporting the bridge and solved using the software MATLAB R2019a. The analysis yields the bridge pile displacements at any depth along the length of the pile. The results of the analysis are in good agreement with the published field data and the three-dimensional finite element analysis results performed using the software ANSYS 2019R3. The methodology can be extended to study the response of the multi-strata soil supporting group piles underneath the bridge piers.

Keywords: pile foundations, deep foundations, multilayer soil strata, energy based method

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Authors: Mohamed El-Bady

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The Northern Egyptian Lagoons are (from east to west) Bardawil Lagoon, Manzala Lagoon, Burullus Lagoon, Edku Lagoons and Mariute Lagoon. These lagoons have been received the bulk of drainage water from the lands of Delta and from the other coastal areas. Where, the heavy metals can occur in Lagoons environments through a variety of sources, including industries, wastewaters and domestic effluents. The potential ecological risk index (RI) calculation of the bottom sediments of the northern lagoons depends on contamination factor (CF), potential ecological risk factor and proposed toxic response factor (Tr). Each lagoon with special indices according to its conditions.

Keywords: Northern Lagoons, Nile Delta, ecological risk index, contamination factor

Procedia PDF Downloads 329

Authors: Maryam Monazzah, Ronak Samadpour, Mehdi Nasr-esfahani, Fatemeh Qalavand, Marziye Motamedi

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Bipolaris sorokiniana, and Heterodera filipjevi, are important wheat diseases that lead to yield losses worldwide. Identifying novel resistant sources helps us combat these devastating diseases. In this study, we studied the role of Cre3 gene and antioxidant enzymes in the immune responses of wheat genotypes to H. filipjevi and B. sorokiniana. Therefore, real-time PCR analysis using Cre3 gene marker, a resistant gene to cereal cyst nematodes, was conducted on leaves and roots, along with changes ‎in the activity of antioxidant enzymes, peroxidase, and catalase. Enzyme activity assay was performed on roots attacked by nematode and in leaves infected with Bipolaris. Wheat accessions including “Bam” (resistant), “Parsi” (moderately-resistant), “Azar2”, “Ohadi”, “Homa” (highly-susceptible) were previously screened against both stresses under greenhouse and field conditions. Results showed that Cre3 expression against cyst nematodes was significantly higher in resistant cultivars compared to susceptible cultivars. Cre3 was used in marker-assisted selection programs to identify genotypes carrying resistant genes to cyst nematodes. Interestingly, Cre3 was also up-regulated in both tissues of resistant cultivars to B. sorokiniana. Therefore, Cre3 in wheat similarly modulates immunity against B. sorokiniana and might be one of the central components of the induced immune system in wheat. The activity of antioxidant enzymes also indicated the highest increase in resistant genotypes upon both stresses that subsequently neutralize oxidative stress in tissues and decrease damage. Further studies on these resistance components may help us gain insight into the molecular basis of resistance and shed new light on the interaction and overlap between different forms of stress.

Keywords: Bipolaris sorokiniana, Heterodera filipjevi, resistant gene expression, wheat

Procedia PDF Downloads 76

Authors: Nathaporn Areerachakul

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In this study, the adsorption capacity of GAC with metsulfuron methyl was evaluated by using adsorption equilibrium and a fixed bed. Mathematical modelling was also used to simulate the GAC adsorption behavior. Adsorption equilibrium experiment of GAC was conducted using a constant concentration of metsulfuron methyl of 10 mg/L. The purpose of this study was to find the single component equilibrium concentration of herbicide. The adsorption behavior was simulated using the Langmuir, Freundlich, and Sips isotherm. The Sips isotherm fitted the experimental data reasonably well with an error of 6.6 % compared with 15.72 % and 7.07% for the Langmuir isotherm and Freudrich isotherm. Modelling using GAC adsorption theory could not replicate the experimental results in fixed bed column of 10 and 15 cm bed depths after a period more than 10 days of operation. This phenomenon is attributed to the formation of micro-organism (BAC) on the surface of GAC in addition to GAC alone.

Keywords: isotherm, adsorption equilibrium, GAC, metsulfuron methyl

Procedia PDF Downloads 285

Authors: Moriom Akter Mousumi, Spyridon Paparrizos, Fulco Ludwig

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Rice yield reduction due to climate change-induced disease occurrence is becoming a great concern for coastal farmers of Bangladesh. The development of participatory climate information services (CIS) based on farmers’ needs could implicitly facilitate farmers to get disease forecasts and make better decisions to manage diseases. Therefore, this study aimed to investigate how participatory climate information services assist coastal rice farmers to take up rice disease forecasts and better manage rice diseases by improving their informed decision-making. Through participatory approaches, we developed a tailor-made agrometeorological service through the DROP app to forecast rice diseases and manage them in advance. During farmers field schools (FFS) we communicated 7-day disease forecasts during face-to-face weekly meetings using printed paper and, messenger app derived from DROP app. Results show that the majority of the farmers understand disease forecasts through visualization, symbols, and text. The majority of them use disease forecast information directly from the DROP app followed by face-to-face meetings, messenger app, and printed paper. Farmers participation and engagement during capacity building training at FFS also assist them in making more informed decisions and improved management of diseases using both preventive measures and chemical measures throughout the rice cultivation period. We conclude that the development of participatory CIS and the associated capacity-building and training of farmers has increased farmers' understanding and uptake of disease forecasts to better manage of rice diseases. Participatory services such as the DROP app offer great potential as an adaptation option for climate-smart rice production under changing climatic conditions.

Keywords: participatory climate service, disease forecast, disease management, informed decision making, coastal Bangladesg

Procedia PDF Downloads 30

Authors: N. Noori, P. Taherkhani, A. Akhondzadeh Basti, H. Gandomi, M. Alimohammadi

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Research on natural antimicrobial agents, especially of plant origin, highly noticed in recent years and evaluation of antimicrobial effects of native plants such as Bunium persicum Boiss. is especially important. In the present study, sensory characteristics and microbiological properties of Gouda cheese affected by different concentrations of Bunium persicum Boiss. essential oil were investigated. Extraction of the essential oil was performed by hydro distillation. The oil was analyzed by GC using flame ionization (FID) and GC/ MS for detection. The antimicrobial effects were determined against various microbial groups (aerobic mesophilic bacteria, enterococci, mesophilic lactobacilli, enterobacteriaceae, lactococcus and yeasts). Microbial groups were counted during ripening period using plate count on specific culture media. Organoleptic evaluation including teture, flavor, odor, color and total acceptability were determined at the end of aging. According to results, the essential oil yield was 4/1 % ( W/ W). Twenty- six compounds were identified in the oil that concluded 99.7 % of the total oil. The major components of Bunium persicum Boiss. essential oil were γ- terpinene- 7- al (26.9 %) and cuminaldehyde (23.3 %). Generally, the increase of Black Cumin essential oil concentration led to reduction in microbial counts in different groups. The maximum antimicrobial effect was seen in yeast that reduced by 2 log compared to the control group at EO concentration of 4µl/ ml at day 90.The minimum reduction was observed in enterobacteriaceae that showed only 0.75 log decreese compared to the control at the same concentration of EO. Addition of EO improved organoleptic properties of Gouda cheese especially in the case of flavor and odor characteristic. However, no significant differences were observed in texture and color between treatment and control groups. Bunium persicum Boiss. essential oil could be used as preservative material and flavoring agent in some kinds of food such as cheese and also could be provided consumers health.

Keywords: Bunium persicum Boiss. essential oil, Microbiological properties, sensory evaluation, gouda cheese

Procedia PDF Downloads 311

Authors: Rasha Al-Saedi, Anthony Meijer

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The progress of new porous materials has increased rapidly over the past decade for use in applications such as catalysis, gas storage and removal of environmentally unfriendly species due to their high surface area and high thermal stability. In this work, a theoretical study of the zirconium-based metal organic framework (MOFs) were examined in order to determine their potential for gas adsorption of various guest molecules: CO2, N2, CH4 and H2. The zirconium cluster consists of an inner Zr6O4(OH)4 core in which the triangular faces of the Zr6- octahedron are alternatively capped by O and OH groups which bound to nine formate groups and three benzoate groups linkers. General formula is [Zr(μ-O)4(μ-OH)4(HCOO)9((phyO2C)3X))] where X= CH2OH, CH2NH2, CH2CONH2, n(NH2); (n = 1-3). Three types of adsorption sites on the Zr metal center have been studied, named according to capped chemical groups as the ‘−O site’; the H of (μ-OH) site removed and added to (μ-O) site, ‘–OH site’; (μ-OH) site removed, the ‘void site’ where H2O molecule removed; (μ-OH) from one site and H from other (μ-OH) site, in addition to no defect versions. A series of investigations have been performed aiming to address this important issue. First, density functional theory DFT-B3LYP method with 6-311G(d,p) basis set was employed using Gaussian 09 package in order to evaluate the gas adsorption performance of missing-linker defects in zirconium cluster. Next, study the gas adsorption behaviour on different functionalised zirconium clusters. Those functional groups as mentioned above include: amines, alcohol, amide, in comparison with non-substitution clusters. Then, dispersion-corrected density functional theory (DFT-D) calculations were performed to further understand the enhanced gas binding on zirconium clusters. Finally, study the water effect on CO2 and N2 adsorption. The small functionalized Zr clusters were found to result in good CO2 adsorption over N2, CH4, and H2 due to the quadrupole moment of CO2 while N2, CH4 and H2 weakly polar or non-polar. The adsorption efficiency was determined using the dispersion method where the adsorption binding improved as most of the interactions, for example, van der Waals interactions are missing with the conventional DFT method. The calculated gas binding strengths on the no defect site are higher than those on the −O site, −OH site and the void site, this difference is especially notable for CO2. It has been stated that the enhanced affinity of CO2 of no defect versions is most likely due to the electrostatic interactions between the negatively charged O of CO2 and the positively charged H of (μ-OH) metal site. The uptake of the gas molecule does not enhance in presence of water as the latter binds to Zr clusters more strongly than gas species which attributed to the competition on adsorption sites.

Keywords: density functional theory, gas adsorption, metal- organic frameworks, molecular simulation, porous materials, theoretical chemistry

Procedia PDF Downloads 173