Search results for: seasonal evolution
Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 2270

Search results for: seasonal evolution

710 Algebraic Coupled Level Set-Volume of Fluid Method with Capillary Pressure Treatment for Surface Tension Dominant Two-Phase Flows

Authors: Majid Haghshenas, James Wilson, Ranganathan Kumar

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In this study, an Algebraic Coupled Level Set-Volume of Fluid (A-CLSVOF) method with capillary pressure treatment is proposed for the modeling of two-phase capillary flows. The Volume of Fluid (VOF) method is utilized to incorporate one-way coupling with the Level Set (LS) function in order to further improve the accuracy of the interface curvature calculation and resulting surface tension force. The capillary pressure is determined and treated independently of the hydrodynamic pressure in the momentum balance in order to maintain consistency between cell centered and interpolated values, resulting in a reduction in parasitic currents. In this method, both VOF and LS functions are transported where the new volume fraction determines the interface seed position used to reinitialize the LS field. The Hamilton-Godunov function is used with a second order (in space and time) discretization scheme to produce a signed distance function. The performance of the current methodology has been tested against some common test cases in order to assess the reduction in non-physical velocities and improvements in the interfacial pressure jump. The cases of a static drop, non-linear Rayleigh-Taylor instability and finally a droplets impact on a liquid pool were simulated to compare the performance of the present method to other well-known methods in the area of parasitic current reduction, interface location evolution and overall agreement with experimental results.

Keywords: two-phase flow, capillary flow, surface tension force, coupled LS with VOF

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709 The Teaching and Learning Process and Information and Communication Technologies from the Remote Perspective

Authors: Rosiris Maturo Domingues, Patricia Luissa Masmo, Cibele Cavalheiro Neves, Juliana Dalla Martha Rodriguez

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This article reports the experience of the pedagogical consultants responsible for the curriculum development of Senac São Paulo courses when facing the emergency need to maintain the pedagogical process in their schools in the face of the Covid-19 pandemic. The urgent adjustment to distance education resulted in the improvement of the process and the adoption of new teaching and learning strategies mediated by technologies. The processes for preparing and providing guidelines for professional education courses were also readjusted. Thus, a bank of teaching-learning strategies linked to digital resources was developed, categorized, and identified by their didactic-pedagogical potential, having as an intersection didactic planning based on learning objectives based on Bloom's taxonomy (revised), given its convergence with the competency approach adopted by Senac. Methodologically, a relationship was established between connectivity and digital networks and digital evolution in school environments, culminating in new paradigms and processes of educational communication and new trends in teaching and learning. As a result, teachers adhered to the use of digital tools in their practices, transposing face-to-face classroom methodologies and practices to online media, whose criticism was the use of ICTs in an instrumental way, reducing methodologies and practices to teaching only transmissive. There was recognition of the insertion of technology as a facilitator of the educational process in a non-palliative way and the development of a web curriculum, now and fully, carried out in contexts of ubiquity.

Keywords: technologies, education, teaching-learning strategies, Bloom taxonomy

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708 Preliminary Analysis for Oil and Gas Geological Characteristics and Exploration Prospects of Doseo Basin in Central Africa

Authors: Haiqiang Song, Huiqing Liu

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The Doseo basin in Chad, Central Africa is one of the most important oil and gas blocks in the world. However, the low degree of oil and gas exploration and the lack of relevant geological data restrict the understanding and resource evaluation of the basin. To further develop the Doseo basin efficiently, it is urgent to deeply analyze the source rock characteristics and hydrocarbon generation potential of the Doseo basin. Based on seismic and drilling data in recent years, this paper systematically evaluates the geochemical characteristics of source rocks and their generated oils in Doseo Basin, explores the development, distribution, and evolution characteristics of source rocks, and evaluates the exploration potential of Doseo Basin according to the hydrocarbon enrichment law. The results show that the Lower Cretaceous Baliemian and Apudian source rocks in Doseo Basin are well developed, with high organic matter abundance (average TOC≥3%) and good organic matter types (type I~II), which are the main development layers of source rocks, but the organic matter maturity is generally low (Ro of the drilled source rocks is mainly between 0.4%~0.8%). The planar structure also shows that the main hydrocarbon accumulation mode in Doseo sag is the forward tectonic reservoirs such as near source anticlines and faulted noses. Finally, it is estimated that the accumulative resources of the main source rocks in the Doseo Basin are about 4.33× 108T in Apudite and Balim terrace layers. The results of this study will help guide the next step of oil and gas exploration, which is expected to drive the next step of oil and gas development.

Keywords: Doseo basin, lower cretaceous, source rock characteristics, developmental characteristics, hydrocarbon generation potential

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707 Modelling Phase Transformations in Zircaloy-4 Fuel Cladding under Transient Heating Rates

Authors: Jefri Draup, Antoine Ambard, Chi-Toan Nguyen

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Zirconium alloys exhibit solid-state phase transformations under thermal loading. These can lead to a significant evolution of the microstructure and associated mechanical properties of materials used in nuclear fuel cladding structures. Therefore, the ability to capture effects of phase transformation on the material constitutive behavior is of interest during conditions of severe transient thermal loading. Whilst typical Avrami, or Johnson-Mehl-Avrami-Kolmogorov (JMAK), type models for phase transformations have been shown to have a good correlation with the behavior of Zircaloy-4 under constant heating rates, the effects of variable and fast heating rates are not fully explored. The present study utilises the results of in-situ high energy synchrotron X-ray diffraction (SXRD) measurements in order to validate the phase transformation models for Zircaloy-4 under fast variable heating rates. These models are used to assess the performance of fuel cladding structures under loss of coolant accident (LOCA) scenarios. The results indicate that simple Avrami type models can provide a reasonable indication of the phase distribution in experimental test specimens under variable fast thermal loading. However, the accuracy of these models deteriorates under the faster heating regimes, i.e., 100Cs⁻¹. The studies highlight areas for improvement of simple Avrami type models, such as the inclusion of temperature rate dependence of the JMAK n-exponent.

Keywords: accident, fuel, modelling, zirconium

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706 Implementation of Ecological and Energy-Efficient Building Concepts

Authors: Robert Wimmer, Soeren Eikemeier, Michael Berger, Anita Preisler

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A relatively large percentage of energy and resource consumption occurs in the building sector. This concerns the production of building materials, the construction of buildings and also the energy consumption during the use phase. Therefore, the overall objective of this EU LIFE project “LIFE Cycle Habitation” (LIFE13 ENV/AT/000741) is to demonstrate innovative building concepts that significantly reduce CO₂emissions, mitigate climate change and contain a minimum of grey energy over their entire life cycle. The project is being realised with the contribution of the LIFE financial instrument of the European Union. The ultimate goal is to design and build prototypes for carbon-neutral and “LIFE cycle”-oriented residential buildings and make energy-efficient settlements the standard of tomorrow in line with the EU 2020 objectives. To this end, a resource and energy-efficient building compound is being built in Böheimkirchen, Lower Austria, which includes 6 living units and a community area as well as 2 single family houses with a total usable floor surface of approximately 740 m². Different innovative straw bale construction types (load bearing and pre-fabricated non loadbearing modules) together with a highly innovative energy-supply system, which is based on the maximum use of thermal energy for thermal energy services, are going to be implemented. Therefore only renewable resources and alternative energies are used to generate thermal as well as electrical energy. This includes the use of solar energy for space heating, hot water and household appliances like dishwasher or washing machine, but also a cooking place for the community area operated with thermal oil as heat transfer medium on a higher temperature level. Solar collectors in combination with a biomass cogeneration unit and photovoltaic panels are used to provide thermal and electric energy for the living units according to the seasonal demand. The building concepts are optimised by support of dynamic simulations. A particular focus is on the production and use of modular prefabricated components and building parts made of regionally available, highly energy-efficient, CO₂-storing renewable materials like straw bales. The building components will be produced in collaboration by local SMEs that are organised in an efficient way. The whole building process and results are monitored and prepared for knowledge transfer and dissemination including a trial living in the residential units to test and monitor the energy supply system and to involve stakeholders into evaluation and dissemination of the applied technologies and building concepts. The realised building concepts should then be used as templates for a further modular extension of the settlement in a second phase.

Keywords: energy-efficiency, green architecture, renewable resources, sustainable building

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705 Determination of Fatigue Limit in Post Impacted Carbon Fiber Reinforced Epoxy Polymer (CFRP) Specimens Using Self Heating Methodology

Authors: Deepika Sudevan, Patrick Rozycki, Laurent Gornet

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This paper presents the experimental identification of the fatigue limit for pristine and impacted Carbon Fiber Reinforced Epoxy polymer (CFRP) woven composites based on the relatively new self-heating methodology for composites. CFRP composites of [0/90]8 and quasi isotropic configurations prepared using hand-layup technique are subjected to low energy impacts (20 J energy) simulating a barely visible impact damage (BVID). Runway debris strike, tool drop or hailstone impact can cause a BVID on an aircraft fuselage made of carbon composites and hence understanding the post-impact fatigue response of CFRP laminates is of immense importance to the aerospace community. The BVID zone on the specimens is characterized using X-ray Tomography technique. Both pristine and impacted specimens are subjected to several blocks of constant amplitude (CA) fatigue loading keeping R-ratio a constant but with increments in the mean loading stress after each block. The number of loading cycles in each block is a subjective parameter and it varies for pristine and impacted CFRP specimens. To monitor the temperature evolution during fatigue loading, thermocouples are pasted on the CFRP specimens at specific locations. The fatigue limit is determined by two strategies, first is by considering the stabilized temperature in every block and second is by considering the change in the temperature slope per block. The results show that both strategies can be adopted to determine the fatigue limit in both pristine and impacted CFRP composites.

Keywords: CFRP, fatigue limit, low energy impact, self-heating, WRM

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704 Evaluation of Liquid Fermentation Strategies to Obtain a Biofertilizer Based on Rhizobium sp.

Authors: Andres Diaz Garcia, Ana Maria Ceballos Rojas, Duvan Albeiro Millan Montano

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This paper describes the initial technological development stages in the area of liquid fermentation required to reach the quantities of biomass of the biofertilizer microorganism Rhizobium sp. strain B02, for the application of the unitary stages downstream at laboratory scale. In the first stage, the adjustment and standardization of the fermentation process in conventional batch mode were carried out. In the second stage, various fed-batch and continuous fermentation strategies were evaluated in 10L-bioreactor in order to optimize the yields in concentration (Colony Forming Units/ml•h) and biomass (g/l•h), to make feasible the application of unit operations downstream of process. The growth kinetics, the evolution of dissolved oxygen and the pH profile generated in each of the strategies were monitored and used to make sequential adjustments. Once the fermentation was finished, the final concentration and viability of the obtained biomass were determined and performance parameters were calculated with the purpose of select the optimal operating conditions that significantly improved the baseline results. Under the conditions adjusted and standardized in batch mode, concentrations of 6.67E9 CFU/ml were reached after 27 hours of fermentation and a subsequent noticeable decrease was observed associated with a basification of the culture medium. By applying fed-batch and continuous strategies, significant increases in yields were achieved, but with similar concentration levels, which involved the design of several production scenarios based on the availability of equipment usage time and volume of required batch.

Keywords: biofertilizer, liquid fermentation, Rhizobium sp., standardization of processes

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703 Aerobic Capacity Outcomes after an Aerobic Exercise Program with an Upper Body Ergometer in Diabetic Amputees

Authors: Cecilia Estela Jiménez Pérez Campos

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Introduction: Amputation comes from a series of complications in diabetic persons; at that point, of the illness evolution they have a deplored aerobic capacity. Adding to that, cardiac rehabs programs are almost base in several activities in a standing position. The cardiac rehabilitation programs have to improve for them, based on scientific advice. Objective: Evaluation of aerobic capacity of diabetic amputee after an aerobic exercise program, with upper limb ergometer. Methodology: The design is longitudinal, prospective, comparative and no randomized. We include all diabetic pelvic limb amputees, who assist to the cardiac rehabilitation. We made 2 groups: an experimental and a control group. The patients did the exercise testing, with the author’s design protocol. The experimental group completed 24 exercise sessions (3 sessions/week), with an intensity determined with the training heart rate. At the end of 8 weeks period, the subjects did a second exercise test. Results: Both groups were a homogeneous sample in age (experimental n=15) 57.6+12.5 years old and (control n=8) 52.5+8.0 years old, sex, occupation, education and economic features. (square chi) (p=0.28). The initial aerobic capacity was similar in both groups. And the aerobic capacity accomplishes after the program was statistically greater in the experimental group than in the control one. The final media VO2peak (mlO2/kg/min) was experimental (17.1+3.8), control (10.5+3.8), p=0.001. (t student). Conclusions: The aerobic capacity improved after an arm ergometer exercise program and the quality of life improve too, in diabetic amputees. So this program is fundamental in diabetic amputee’s rehabilitation management.

Keywords: aerobic fitness, metabolic equivalent (MET), oxygen output, upper limb ergometer

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702 Field Evaluation of Fusarium Head Blight in Durum Wheat Caused by Fusarium culmorum in Algeria

Authors: Salah Hadjout, Mohamed Zouidi

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In Algeria, several works carried out in recent years have shown the importance of fusarium head blight in durum wheat. Indeed, this disease is caused by a complex of Fusarium genus pathogens. The research carried out reports that F. culmorum is the main species infecting cereals. These informations motivated our interest in the field evaluation of the behavior of some durum wheat genotypes (parental varieties and lines) with regard to fusarium head blight, mainly caused by four F. culmorum isolates. Our research work focused on following the evolution of symptom development throughout the grain filling, after artificial inoculation of ears by Fusarium isolates in order to establish a first image on the differences in genotype behavior to fusarium haed blight. Field disease assessment criteria are: disease assessment using a grading scale, thousand grain weight measurement and AUDPC. The results obtained revealed that the varieties and lines resulting from crosses had a quite different level of sensitivity to F. culmorum species and no genotype showed complete resistance in our culture conditions. Among the material tested, some lines showed higher resistance than their parents. The results also show a slight behavioral variability also linked to the aggressiveness of the Fusarium species studied in this work. Our results open very important research perspectives on fusarium head blight, in particular the search for toxins produced by Fusarium species.

Keywords: fusarium head blight, durum wheat, Fusarium culmorum, field disease assessment criteria, Algeria

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701 A Molecular Dynamics Study on Intermittent Plasticity and Dislocation Avalanche Emissions in FCC and BCC Crystals

Authors: Javier Varillas, Jorge Alcalá

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We investigate dislocation avalanche phenomena in face-centered cubic (FCC) and body-centered cubic (BCC) crystals using massive, large-scale molecular dynamics (MD) simulations. The analysis is focused on the intermittent development of dense dislocation arrangements subjected to uniaxial tensile straining under displacement control. We employ a novel computational scheme that allows us to inject an entangled dislocation structure in periodic MD domains. We assess the emission of plastic bursts (or dislocation avalanches) in terms of the sharp stress drops detected in the stress-strain curve. The plastic activity corresponds to the sporadic operation of specific dislocation glide processes exhibiting quiescent periods between successive avalanche events. We find that the plastic intermittences in our simulations do not overlap in time under sufficiently low strain rates as dissipation operates faster than driving, where the dense dislocation networks evolve through the emission of dislocation avalanche events whose carried slip adheres to self-organized power-law distributions. These findings enable the extension of the slip distributions obtained from strict displacement-controlled micropillar compression experiments towards smaller values of slip size. Our results furnish further understanding upon the development of entangled dislocation networks in metal plasticity, including specific mechanisms of dislocation propagation and annihilation, along with the evolution of specific dislocation populations through dislocation density analyses.

Keywords: dislocations, intermittent plasticity, molecular dynamics, slip distributions

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700 Mechanical Properties and Crack Extension Mechanism of Rock Contained Blocks Under Uniaxial Compression

Authors: Ruiyang Bi

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Natural rock masses are cut into rock blocks of different shapes and sizes by intersecting joints. These rock blocks often determine the mechanical properties of the rock mass. In this study, fine sandstone cube specimens were produced, and three intersecting joint cracks were cut inside the specimen. Uniaxial compression tests were conducted using mechanical tests and numerical simulation methods to study the mechanical properties and crack propagation mechanism of triangular blocks within the rock. During the test, the mechanical strength, acoustic emission characteristics and strain field evolution of the specimen were analyzed. Discrete element software was used to study the expansion of microcracks during the specimen failure process, and the crack types were divided. The simulation results show that as the inclination angles of the three joints increase simultaneously, the mechanical strength of the specimen first decreases and then increases, and the crack type is mainly shear. As the inclination angle of a single joint increases, the strength of the specimen gradually decreases. When the inclination angles of the two joints increase at the same time, the strength of the specimen gradually decreases. The research results show that the stability of the rock mass is affected by the joint inclination angle and the size of the cut blocks. The greater the joint dip and block size, the more significant the development of micro-cracks in the rock mass, and the worse the stability.

Keywords: rock joints, uniaxial compression, crack extension, discrete element simulation

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699 Mobulid Ray Fishery Characteristics and Trends in East Java to Inform Management Decisions

Authors: Muhammad G. Salim, Betty J.L. Laglbauer, Sila K. Sari, Irianes C. Gozali, Fahmi, Didik Rudianto, Selvia Oktaviyani, Isabel Ender

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Muncar, East Java, is one of the largest artisanal fisheries in Indonesia. Sharks and rays are caught as both target and bycatch, for local meat consumption and with some derived products exported. Of the seven mobulid ray species occurring in Indonesia, five have been recorded as retained bycatch at Muncar fishing port: the spinetail devil ray (Mobula mobular), the bentfin devil ray (Mobula thurstoni), the sicklefin devil ray (Mobula tarapacana), the oceanic manta ray (Mobula birostris) and the reef manta ray (Mobula alfredi). Both manta ray species are listed as Vulnerable by the International Union for the Conservation of Nature and are protected in Indonesia despite still being captured as bycatch, while all the three devil ray species mentioned here are listed as Endangered and do not currently benefit from any protection in Indonesian waters. Mobulid landings in East Java are caused primarily by small-scale drift gillnets but they also occasionally occur on longlines and in purse-seines operating off the coast of East Java and occasionally in fishing grounds located as far as the Makassar and Sumba Straits. Landing trends from 2015-2019 (non-continuous surveys) revealed that the highest abundance of mobulid rays at Muncar fishing port occurs during the upwelling season from June-October. During El-Nino or above-average temperature years, this may extend until November (such as in 2015 and 2019). The strong seasonal upwelling along the East Java coast is linked to higher zooplankton abundance (inferred from chlorophyll-a sea-surface concentrations), on which mobulids forage, along with teleost fishes constituting the primary target of gillnet fisheries in the Bali Strait. Mobulid ray landings in Muncar were dominated by Mobula mobular, followed by M. thurstoni, M. tarapacana, M. birostris and M. alfredi, however, the catch varied across years and seasons. A majority of immature individuals were recorded in M. mobular and M. thurstoni, and slight decreases in landings, despite no known changes in fishing effort, were observed across the upwelling seasons of 2015-2018 for M. mobular. While all mobulids are listed on Appendix II of the Convention on International Trade in Endangered Species, which regulates international trade in gill plates sought after in the Chinese Medicine Trade, local and national-level management measures are required to sustain mobulid populations. The findings presented here provide important baseline data, from which potential management approaches can be identified.

Keywords: devil ray, mobulid, manta ray, Indonesia

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698 Self-Organized TiO₂–Nb₂O₅–ZrO₂ Nanotubes on β-Ti Alloy by Anodization

Authors: Muhammad Qadir, Yuncang Li, Cuie Wen

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Surface properties such as topography and physicochemistry of metallic implants determine the cell behavior. The surface of titanium (Ti)-based implant can be modified to enhance the bioactivity and biocompatibility. In this study, a self-organized titania–niobium pentoxide–zirconia (TiO₂–Nb₂O₅–ZrO₂) nanotubular layer on β phase Ti35Zr28Nb alloy was fabricated via electrochemical anodization. Energy-dispersive X-ray spectroscopy (EDX), scanning electron microscopy (SEM), X-ray photoelectron spectroscopy (XPS) and water contact angle measurement techniques were used to investigate the nanotubes dimensions (i.e., the inner and outer diameters, and wall thicknesses), microstructural features and evolution of the hydrophilic properties. The in vitro biocompatibility of the TiO₂–Nb₂O₅–ZrO₂ nanotubes (NTs) was assessed by using osteoblast cells (SaOS2). Influence of anodization parameters on the morphology of TiO₂–Nb₂O₅–ZrO₂ NTs has been studied. The results indicated that the average inner diameter, outer diameter and the wall thickness of the TiO₂–Nb₂O₅–ZrO₂ NTs were ranged from 25–70 nm, 45–90 nm and 5–13 nm, respectively, and were directly influenced by the applied voltage during anodization. The average inner and outer diameters of NTs increased with increasing applied voltage, and the length of NTs increased with increasing anodization time and water content of the electrolyte. In addition, the size distribution of the NTs noticeably affected the hydrophilic properties and enhanced the biocompatibility as compared with the uncoated substrate. The results of this study could be considered for developing nano-scale coatings for a wide range of biomedical applications.

Keywords: Titanium alloy, TiO₂–Nb₂O₅–ZrO₂ nanotubes, anodization, surface wettability, biocompatibility

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697 Influence of Age on Some Testicular and Spermatic Parameters in Kids and Bucks in Local Breed Arbia in Algeria

Authors: Boukhalfa Djemouai, Belkadi Souhila, Safsaf Boubakeur

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To increase the profitability of the national herd so that it can meet the needs of the population, Algeria has proceeded to the introduction of new reproductive biotechnologies, including artificial insemination on natural heat, by induction and heat synchronization. This biotechnology uses the male way for the creation and dissemination of genetic progress. The study has focused on 30 goat kids and bucks local breed aged between 03 and 24 months, divided into 03 groups 03-06 months[Grp 1; n=9], 07-10 months [Grp 2; n=13] and 11-24 months [Grp 3; n=8], in order to determine the influence of age on testicular evolution by measurements of testis and scrotum, and the epididymis sperm parameters evaluation. These parameters are influenced by age variations (sperm and spermocytogram). The examined parameters have focused on testicular weight (grams), the scrotal circumference (cm), mass mobility (%), vitality rate (%), sperm concentration (x 109), and percentage of abnormal spermatozoa (%). The ANOVA reveals a significance effect of age on parameters: testis weight, scrotal circumference, sperm concentration, motility varying between high (p < 0.01) to very high significance (p < 0.001), while in viability and abnormalities no significance was observed between all groups. The value of these parameters increased significantly until the age of 02 years, while that of sperm abnormalities has increased in Grp2. The histological study of testicular development shows that the genetic spermatozoa function characterized by cell proliferation, which is more and more intense starting from the age of 05 months and can be considered as an age of puberty in the local breed goat Arbia and increases with animal age.

Keywords: kids and bucks, epididymis sperm, testicular measurements, Arbia breed

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696 Shallow Water Lidar System in Measuring Erosion Rate of Coarse-Grained Materials

Authors: Ghada S. Ellithy, John. W. Murphy, Maureen K. Corcoran

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Erosion rate of soils during a levee or dam overtopping event is a major component in risk assessment evaluation of breach time and downstream consequences. The mechanism and evolution of dam or levee breach caused by overtopping erosion is a complicated process and difficult to measure during overflow due to accessibility and quickly changing conditions. In this paper, the results of a flume erosion tests are presented and discussed. The tests are conducted on a coarse-grained material with a median grain size D50 of 5 mm in a 1-m (3-ft) wide flume under varying flow rates. Each test is performed by compacting the soil mix r to its near optimum moisture and dry density as determined from standard Proctor test in a box embedded in the flume floor. The box measures 0.45 m wide x 1.2 m long x 0.25 m deep. The material is tested several times at varying hydraulic loading to determine the erosion rate after equal time intervals. The water depth, velocity are measured at each hydraulic loading, and the acting bed shear is calculated. A shallow water lidar (SWL) system was utilized to record the progress of soil erodibility and water depth along the scanned profiles of the tested box. SWL is a non-contact system that transmits laser pulses from above the water and records the time-delay between top and bottom reflections. Results from the SWL scans are compared with before and after manual measurements to determine the erosion rate of the soil mix and other erosion parameters.

Keywords: coarse-grained materials, erosion rate, LIDAR system, soil erosion

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695 Secularization of Europe and the Rise of Nationalism

Authors: Sterling C. DeVerter

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In recent decades, there has been continually growing concern amongst scholars and political leaders towards the global resurgence of nationalism, particularly in Europe, the United States, and China. However, very few studies have attempted to empirically examine the relationship between religion and nationalism at the level of the individual, and none are known to have done so quantitatively. Building on Tajfel's and Turner's (1978) Social Identity Theory (SIT), and Anderson (1991) and Marx (2003), this study will employ SIT and regression analysis to compare the sources and patterns of nationalistic sentiment among European respondents in eight countries to the average levels of self-reported religiosity, religious participation, age, education, and income levels. Survey reports from the International Social Survey Programme were the primary quantitative data sources. It was hypothesized that the increase in nationalism across Europe follows this same evolution as first identified by Anderson, and is positively correlated to the reduction in reported religiosity. However, this study failed to reject the null, there was no substantial ( < .035) correlation between nationalistic sentiment and any of the measures of religiosity, nor were there any substantial correlations between nationalistic sentiment and either of the three control variables ( < .008). Across all countries examined, it was discovered that inclusionary nationalism has slightly declined (-5.08%), while exclusionary nationalism had increased substantially (+17.25%). The combined trend reflected an overall rise in nationalism across the time period and a forecast that suggests the current levels are also elevated. The primary implications include the demand to readdress the notion of religion and nationalism, and the correlation between the two, as well as the current nationalism trends in terms of support or non-support for future political and social movements.

Keywords: European Union, secularization, nationalism, social identity theory

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694 An Exploration of Nursing Assistants' Continuing Professional Development (CPD) Engagement in a Acute Healthcare Setting: A Qualitative Case Study Pilot in England

Authors: Ana Fouto

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Background: Continuing Personal Development (CPD) enables professionals to keep up to date with the professional requirements, broadening their knowledge and expertise. However, much of the research explores the registered professionals’ experiences and the factors that influence their choice of engaging, despite the unregistered staff providing the majority of the direct patient care. Aim: To explore the Nursing/Midwifery Assistants’ (NAs) perception of the concept of CPD, as well as explore the factors that influence the NAs to engage (or not) with CPD experiences. Methodology: This pilot study used a qualitative approach through a case study, where a semi-structured interview was applied to three NAs to explore the factors that influence the decision-making of process of CPD engagement. Thematic analysis was used to analyse their answers and interpret patterns and associations. Findings: All the participants agreed that CPD is important and relevant to their practice and personal lives. Five main categories were identified: NAs’ scope of practice, the impact of CPD; decision-making process; challenges; changes required. Although similar findings to the registered nurses were identified, the lack of CPD regulation for NAs and the rapid evolution of their role make the CPD engagement more problematic. Conclusion: Engagement with CPD is influenced by a wide range of professional (organisational and national) and personal factors. NAs perceive lack of management support at different stages of the CPD activities as a main influence. Organisations should be more flexible in the recruitment, offer of CPD choices, content, delivery, and contractual arrangements of NAs, which may increase engagement.

Keywords: nursing assistants, engagement, factors, pilot, continuing professional development (CPD)

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693 Marketing in the Fashion Industry and Its Critical Success Factors: The Case of Fashion Dealers in Ghana

Authors: Kumalbeo Paul Kamani

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Marketing plays a very important role in the success of any firm since it represents the means through which a firm can reach its customers and also promotes its products and services. In fact, marketing aids the firm in identifying customers who the business can competitively serve, and tailoring product offerings, prices, distribution, promotional efforts, and services towards those customers. Unfortunately, in many firms, marketing has been reduced to merely advertisement. For effective marketing, firms must go beyond this often-limited function of advertisement. In the fashion industry in particular, marketing faces challenges due to its peculiar characteristics. Previous research for instance affirms the idiosyncrasy and peculiarities that differentiate the fashion industry from other industrial areas. It has been documented that the fashion industry is characterized seasonal intensity, short product life cycles, the difficulty of competitive differentiation, and long time for companies to reach financial stability. These factors are noted to pose obstacles to the fashion entrepreneur’s endeavours and can be the reasons that explain their low survival rates. In recent times, the fashion industry has been described as a market that is accessible market, has low entry barriers, both in terms of needed capital and skills which have all accounted for the burgeoning nature of startups. Yet as already stated, marketing is particularly challenging in the industry. In particular, areas such as marketing, branding, growth, project planning, financial and relationship management might represent challenges for the fashion entrepreneur but that have not been properly addressed by previous research. It is therefore important to assess marketing strategies of fashion firms and the factors influencing their success. This study generally sought to examine marketing strategies of fashion dealers in Ghana and their critical success factors. The study employed the quantitative survey research approach. A total of 120 fashion dealers were sampled. Questionnaires were used as instrument of data collection. Data collected was analysed using quantitative techniques including descriptive statistics and Relative Importance Index. The study revealed that the marketing strategies used by fashion apparels are text messages using mobile phones, referrals, social media marketing, and direct marketing. Results again show that the factors influencing fashion marketing effectiveness are strategic management, marketing mix (product, price, promotion etc), branding and business development. Policy implications are finally outlined. The study recommends among others that there is a need for the top management executive to craft and adopt marketing strategies that enable that are compatible with the fashion trends and the needs of the customers. This will improve customer satisfaction and hence boost market penetration. The study further recommends that the fashion industry in Ghana should seek to ensure that fashion apparels accommodate the diversity and the cultural setting of different customers to meet their unique needs.

Keywords: marketing, fashion, industry, success factors

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692 Thermo-Economic Evaluation of Sustainable Biogas Upgrading via Solid-Oxide Electrolysis

Authors: Ligang Wang, Theodoros Damartzis, Stefan Diethelm, Jan Van Herle, François Marechal

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Biogas production from anaerobic digestion of organic sludge from wastewater treatment as well as various urban and agricultural organic wastes is of great significance to achieve a sustainable society. Two upgrading approaches for cleaned biogas can be considered: (1) direct H₂ injection for catalytic CO₂ methanation and (2) CO₂ separation from biogas. The first approach usually employs electrolysis technologies to generate hydrogen and increases the biogas production rate; while the second one usually applies commercially-available highly-selective membrane technologies to efficiently extract CO₂ from the biogas with the latter being then sent afterward for compression and storage for further use. A straightforward way of utilizing the captured CO₂ is on-site catalytic CO₂ methanation. From the perspective of system complexity, the second approach may be questioned, since it introduces an additional expensive membrane component for producing the same amount of methane. However, given the circumstance that the sustainability of the produced biogas should be retained after biogas upgrading, renewable electricity should be supplied to drive the electrolyzer. Therefore, considering the intermittent nature and seasonal variation of renewable electricity supply, the second approach offers high operational flexibility. This indicates that these two approaches should be compared based on the availability and scale of the local renewable power supply and not only the technical systems themselves. Solid-oxide electrolysis generally offers high overall system efficiency, and more importantly, it can achieve simultaneous electrolysis of CO₂ and H₂O (namely, co-electrolysis), which may bring significant benefits for the case of CO₂ separation from the produced biogas. When taking co-electrolysis into account, two additional upgrading approaches can be proposed: (1) direct steam injection into the biogas with the mixture going through the SOE, and (2) CO₂ separation from biogas which can be used later for co-electrolysis. The case study of integrating SOE to a wastewater treatment plant is investigated with wind power as the renewable power. The dynamic production of biogas is provided on an hourly basis with the corresponding oxygen and heating requirements. All four approaches mentioned above are investigated and compared thermo-economically: (a) steam-electrolysis with grid power, as the base case for steam electrolysis, (b) CO₂ separation and co-electrolysis with grid power, as the base case for co-electrolysis, (c) steam-electrolysis and CO₂ separation (and storage) with wind power, and (d) co-electrolysis and CO₂ separation (and storage) with wind power. The influence of the scale of wind power supply is investigated by a sensitivity analysis. The results derived provide general understanding on the economic competitiveness of SOE for sustainable biogas upgrading, thus assisting the decision making for biogas production sites. The research leading to the presented work is funded by European Union’s Horizon 2020 under grant agreements n° 699892 (ECo, topic H2020-JTI-FCH-2015-1) and SCCER BIOSWEET.

Keywords: biogas upgrading, solid-oxide electrolyzer, co-electrolysis, CO₂ utilization, energy storage

Procedia PDF Downloads 138
691 Performance Evaluation and Comparison between the Empirical Mode Decomposition, Wavelet Analysis, and Singular Spectrum Analysis Applied to the Time Series Analysis in Atmospheric Science

Authors: Olivier Delage, Hassan Bencherif, Alain Bourdier

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Signal decomposition approaches represent an important step in time series analysis, providing useful knowledge and insight into the data and underlying dynamics characteristics while also facilitating tasks such as noise removal and feature extraction. As most of observational time series are nonlinear and nonstationary, resulting of several physical processes interaction at different time scales, experimental time series have fluctuations at all time scales and requires the development of specific signal decomposition techniques. Most commonly used techniques are data driven, enabling to obtain well-behaved signal components without making any prior-assumptions on input data. Among the most popular time series decomposition techniques, most cited in the literature, are the empirical mode decomposition and its variants, the empirical wavelet transform and singular spectrum analysis. With increasing popularity and utility of these methods in wide ranging applications, it is imperative to gain a good understanding and insight into the operation of these algorithms. In this work, we describe all of the techniques mentioned above as well as their ability to denoise signals, to capture trends, to identify components corresponding to the physical processes involved in the evolution of the observed system and deduce the dimensionality of the underlying dynamics. Results obtained with all of these methods on experimental total ozone columns and rainfall time series will be discussed and compared

Keywords: denoising, empirical mode decomposition, singular spectrum analysis, time series, underlying dynamics, wavelet analysis

Procedia PDF Downloads 89
690 Experimental Characterization of the AA7075 Aluminum Alloy Using Hot Shear Tensile Test

Authors: Trunal Bhujangrao, Catherine Froustey, Fernando Veiga, Philippe Darnis, Franck Girot Mata

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The understanding of the material behavior under shear loading has great importance for a researcher in manufacturing processes like cutting, machining, milling, turning, friction stir welding, etc. where the material experiences large deformation at high temperature. For such material behavior analysis, hot shear tests provide a useful means to investigate the evolution of the microstructure at a wide range of temperature and to improve the material behavior model. Shear tests can be performed by direct shear loading (e.g. torsion of thin-walled tubular samples), or appropriate specimen design to convert a tensile or compressive load into shear (e.g. simple shear tests). The simple shear tests are straightforward and designed to obtained very large deformation. However, many of these shear tests are concerned only with the elastic response of the material. It is becoming increasingly important to capture a plastic response of the material. Plastic deformation is significantly more complex and is known to depend more heavily on the strain rate, temperature, deformation, etc. Besides, there is not enough work is done on high-temperature shear loading, because of geometrical instability occurred during the plastic deformation. The aim of this study is to design a new shear tensile specimen geometry to convert the tensile load into dominant shear loading under plastic deformation. Design of the specimen geometry is based on FEM. The material used in this paper is AA7075 alloy, tested quasi statically under elevated temperature. Finally, the microstructural changes taking place during

Keywords: AA7075 alloy, dynamic recrystallization, edge effect, large strain, shear tensile test

Procedia PDF Downloads 128
689 Geospatial Techniques and VHR Imagery Use for Identification and Classification of Slums in Gujrat City, Pakistan

Authors: Muhammad Ameer Nawaz Akram

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The 21st century has been revealed that many individuals around the world are living in urban settlements than in rural zones. The evolution of numerous cities in emerging and newly developed countries is accompanied by the rise of slums. The precise definition of a slum varies countries to countries, but the universal harmony is that slums are dilapidated settlements facing severe poverty and have lacked access to sanitation, water, electricity, good living styles, and land tenure. The slum settlements always vary in unique patterns within and among the countries and cities. The core objective of this study is the spatial identification and classification of slums in Gujrat city Pakistan from very high-resolution GeoEye-1 (0.41m) satellite imagery. Slums were first identified using GPS for sample site identification and ground-truthing; through this process, 425 slums were identified. Then Object-Oriented Analysis (OOA) was applied to classify slums on digital image. Spatial analysis softwares, e.g., ArcGIS 10.3, Erdas Imagine 9.3, and Envi 5.1, were used for processing data and performing the analysis. Results show that OOA provides up to 90% accuracy for the identification of slums. Jalal Cheema and Allah Ho colonies are severely affected by slum settlements. The ratio of criminal activities is also higher here than in other areas. Slums are increasing with the passage of time in urban areas, and they will be like a hazardous problem in coming future. So now, the executive bodies need to make effective policies and move towards the amelioration process of the city.

Keywords: slums, GPS, satellite imagery, object oriented analysis, zonal change detection

Procedia PDF Downloads 114
688 An Investigation into the Current Implementation of Design-Build Contracts in the Kingdom of Saudi Arabia

Authors: Ibrahim A. Alhammad, Suleiman A. Al-Otaibi, Khalid S. Al-Gahtani, Naïf Al-Otaibi, Abdulaziz A. Bubshait

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In the last decade, the use of project delivery system of design build engineering contracts is increasing in North America due to the reasons of reducing the project duration and minimizing costs. The shift from traditional approach of Design-Bid-Build to Design-Build contracts have been attributed to many factors such as evolution of the regulatory and legal frameworks governing the engineering contracts and improvement in integrating design and construction. The aforementioned practice of contracting is more appropriate in North America; yet, it may not be the case in Saudi Arabia where the traditional approach of construction contracting remains dominant. The authors believe there are number of factors related to the gaps in the level of sophistication of the engineering and management of the construction projects in both countries. A step towards improving the Saudi construction practice by adopting the new trend of construction contracting, this paper identifies the reasons why Design/Build form of contracting are not frequently utilized. A field survey, which includes the questionnaire addressing the research problem, is distributed to three main parties of the construction contracts: clients, consultants, and contractors. The analyzed collected data were statistically sufficient to finding the reasons of not adopting the new trend of good practice of deign build approach in Saudi Arabia. In addition, the reasons are: (1) lack of regulation and legal framework; (2) absence of clear criteria of the owner for the trade-off between competing contractors, (3) and lack of experience, knowledge and skill.

Keywords: design built projects, Saudi Arabia, GCC, mega projects

Procedia PDF Downloads 206
687 Smart Campus Digital Twin: Basic Framework - Current State, Trends and Challenges

Authors: Enido Fabiano de Ramos, Ieda Kanashiro Makiya, Francisco I. Giocondo Cesar

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This study presents an analysis of the Digital Twin concept applied to the academic environment, focusing on the development of a Digital Twin Smart Campus Framework. Using bibliometric analysis methodologies and literature review, the research investigates the evolution and applications of the Digital Twin in educational contexts, comparing these findings with the advances of Industry 4.0. It was identified gaps in the existing literature and highlighted the need to adapt Digital Twin principles to meet the specific demands of a smart campus. By integrating Industry 4.0 concepts such as automation, Internet of Things, and real-time data analytics, we propose an innovative framework for the successful implementation of the Digital Twin in academic settings. The results of this study provide valuable insights for university campus managers, allowing for a better understanding of the potential applications of the Digital Twin for operations, security, and user experience optimization. In addition, our framework offers practical guidance for transitioning from a digital campus to a digital twin smart campus, promoting innovation and efficiency in the educational environment. This work contributes to the growing literature on Digital Twins and Industry 4.0, while offering a specific and tailored approach to transforming university campuses into smart and connected spaces, high demanded by Society 5.0 trends. It is hoped that this framework will serve as a basis for future research and practical implementations in the field of higher education and educational technology.

Keywords: smart campus, digital twin, industry 4.0, education trends, society 5.0

Procedia PDF Downloads 33
686 Characterizing Surface Machining-Induced Local Deformation Using Electron Backscatter Diffraction

Authors: Wenqian Zhang, Xuelin Wang, Yujin Hu, Siyang Wang

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The subsurface layer of a component plays a significant role in its service performance. Any surface mechanical process during fabrication can introduce a deformed layer near the surface, which can be related to the microstructure alteration and strain hardening, and affects the mechanical properties and corrosion resistance of the material. However, there exists a great difficulty in determining the subsurface deformation induced by surface machining. In this study, electron backscatter diffraction (EBSD) was used to study the deformed layer of surface milled 316 stainless steel. The microstructure change was displayed by the EBSD maps and characterized by misorientation variation. The results revealed that the surface milling resulted in heavily nonuniform deformations in the subsurface layer and even in individual grains. The direction of the predominant grain deformation was about 30-60 deg to the machined surface. Moreover, a local deformation rate (LDR) was proposed to quantitatively evaluate the local deformation degree. Both of the average and maximum LDRs were utilized to characterize the deformation trend along the depth direction. It was revealed that the LDR had a strong correlation with the development of grain and sub-grain boundaries. In this work, a scan step size of 1.2 μm was chosen for the EBSD measurement. A LDR higher than 18 deg/μm indicated a newly developed grain boundary, while a LDR ranged from 2.4 to 18 deg/μm implied the generation of a sub-grain boundary. And a lower LDR than 2.4 deg/μm could only introduce a slighter deformation and no sub-grain boundary was produced. According to the LDR analysis with the evolution of grain or sub grain boundaries, the deformed layer could be classified into four zones: grain broken layer, seriously deformed layer, slightly deformed layer and non-deformed layer.

Keywords: surface machining, EBSD, subsurface layer, local deformation

Procedia PDF Downloads 318
685 Global Analysis of Modern Economic Sanctions

Authors: I. L. Yakushev

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Economic sanctions are an integral part of the foreign policy repertoire of States. Increasingly, States and international organizations are resorting to sanctions to address a variety of issues -from fighting corruption to preventing the use of nuclear weapons. Over time, the ways in which economic sanctions have been used have changed, especially over the past two decades. In the late 1990s, the recognition of the humanitarian harm of economic sanctions and the "War on Terrorism" after the events of September 11, 2001, led to serious changes in the structure and mechanisms of their application. Questions about how these coercive tools work, when they are applied, what consequences they have, and when they are successful are still being determined by research conducted in the second half of the 20th century. The conclusions drawn from past cases of sanctions may not be fully applicable to the current sanctions policy. In the second half of the 20th century, most cases of sanctions were related to the United States, and it covered restrictions on international trade. However, over the past two decades, the European Union, the United Nations, and China have also been the main initiators of sanctions. Modern sanctions include targeted and financial restrictions and are applied against individuals, organizations, and companies. Changing the senders, targets, stakeholders, and economic instruments used in the sanctions policy has serious implications for effectiveness and results. The regulatory and bureaucratic infrastructure necessary to implement and comply with modern economic sanctions has become more reliable. This evolution of sanctions has provided the scientific community with an opportunity to study new issues of coercion and return to the old ones. The economic sanctions research program should be developed to be relevant for understanding the application of modern sanctions and their consequences.

Keywords: global analysis, economic sanctions, targeted sanctions, foreign policy, domestic policy, United Nations, European Union, USA, economic pressure

Procedia PDF Downloads 45
684 A 7 Dimensional-Quantitative Structure-Activity Relationship Approach Combining Quantum Mechanics Based Grid and Solvation Models to Predict Hotspots and Kinetic Properties of Mutated Enzymes: An Enzyme Engineering Perspective

Authors: R. Pravin Kumar, L. Roopa

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Enzymes are molecular machines used in various industries such as pharmaceuticals, cosmetics, food and animal feed, paper and leather processing, biofuel, and etc. Nevertheless, this has been possible only by the breath-taking efforts of the chemists and biologists to evolve/engineer these mysterious biomolecules to work the needful. Main agenda of this enzyme engineering project is to derive screening and selection tools to obtain focused libraries of enzyme variants with desired qualities. The methodologies for this research include the well-established directed evolution, rational redesign and relatively less established yet much faster and accurate insilico methods. This concept was initiated as a Receptor Rependent-4Dimensional Quantitative Structure Activity Relationship (RD-4D-QSAR) to predict kinetic properties of enzymes and extended here to study transaminase by a 7D QSAR approach. Induced-fit scenarios were explored using Quantum Mechanics/Molecular Mechanics (QM/MM) simulations which were then placed in a grid that stores interactions energies derived from QM parameters (QMgrid). In this study, the mutated enzymes were immersed completely inside the QMgrid and this was combined with solvation models to predict descriptors. After statistical screening of descriptors, QSAR models showed > 90% specificity and > 85% sensitivity towards the experimental activity. Mapping descriptors on the enzyme structure revealed hotspots important to enhance the enantioselectivity of the enzyme.

Keywords: QMgrid, QM/MM simulations, RD-4D-QSAR, transaminase

Procedia PDF Downloads 120
683 Monitoring of Indoor Air Quality in Museums

Authors: Olympia Nisiforou

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The cultural heritage of each country represents a unique and irreplaceable witness of the past. Nevertheless, on many occasions, such heritage is extremely vulnerable to natural disasters and reckless behaviors. Even if such exhibits are now located in Museums, they still receive insufficient protection due to improper environmental conditions. These external changes can negatively affect the conditions of the exhibits and contribute to inefficient maintenance in time. Hence, it is imperative to develop an innovative, low-cost system, to monitor indoor air quality systematically, since conventional methods are quite expensive and time-consuming. The present study gives an insight into the indoor air quality of the National Byzantine Museum of Cyprus. In particular, systematic measurements of particulate matter, bio-aerosols, the concentration of targeted chemical pollutants (including Volatile organic compounds (VOCs), temperature, relative humidity, and lighting conditions as well as microbial counts have been performed using conventional techniques. Measurements showed that most of the monitored physiochemical parameters did not vary significantly within the various sampling locations. Seasonal fluctuations of ammonia were observed, showing higher concentrations in the summer and lower in winter. It was found that the outdoor environment does not significantly affect indoor air quality in terms of VOC and Nitrogen oxides (NOX). A cutting-edge portable Gas Chromatography-Mass Spectrometry (GC-MS) system (TORION T-9) was used to identify and measure the concentrations of specific Volatile and Semi-volatile Organic Compounds. A large number of different VOCs and SVOCs found such as Benzene, Toluene, Xylene, Ethanol, Hexadecane, and Acetic acid, as well as some more complex compounds such as 3-ethyl-2,4-dimethyl-Isopropyl alcohol, 4,4'-biphenylene-bis-(3-aminobenzoate) and trifluoro-2,2-dimethylpropyl ester. Apart from the permanent indoor/outdoor sources (i.e., wooden frames, painted exhibits, carpets, ventilation system and outdoor air) of the above organic compounds, the concentration of some of them within the areas of the museum were found to increase when large groups of visitors were simultaneously present at a specific place within the museum. The high presence of Particulate Matter (PM), fungi and bacteria were found in the museum’s areas where carpets were present but low colonial counts were found in rooms where artworks are exhibited. Measurements mentioned above were used to validate an innovative low-cost air-quality monitoring system that has been developed within the present work. The developed system is able to monitor the average concentrations (on a bidaily basis) of several pollutants and presents several innovative features, including the prompt alerting in case of increased average concentrations of monitored pollutants, i.e., exceeding the limit values defined by the user.

Keywords: exibitions, indoor air quality , VOCs, pollution

Procedia PDF Downloads 108
682 A Study on the Effect of Cod to Sulphate Ratio on Performance of Lab Scale Upflow Anaerobic Sludge Blanket Reactor

Authors: Neeraj Sahu, Ahmad Saadiq

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Anaerobic sulphate reduction has the potential for being effective and economically viable over conventional treatment methods for the treatment of sulphate-rich wastewater. However, a major challenge in anaerobic sulphate reduction is the diversion of a fraction of organic carbon towards methane production and some minor problem such as odour problems, corrosion, and increase of effluent chemical oxygen demand. A high-rate anaerobic technology has encouraged researchers to extend its application to the treatment of complex wastewaters with relatively low cost and energy consumption compared to physicochemical methods. Therefore, the aim of this study was to investigate the effects of COD/SO₄²⁻ ratio on the performance of lab scale UASB reactor. A lab-scale upflow anaerobic sludge blanket (UASB) reactor was operated for 170 days. In which first 60 days, for successful start-up with acclimation under methanogenesis and sulphidogenesis at COD/SO₄²⁻ of 18 and were operated at COD/SO₄²⁻ ratios of 12, 8, 4 and 1 to evaluate the effects of the presence of sulfate on the reactor performance. The reactor achieved maximum COD removal efficiency and biogas evolution at the end of acclimation (control). This phase lasted 53 days with 89.5% efficiency. The biogas was 0.6 L/d at (OLR) of 1.0 kg COD/m³d when it was treating synthetic wastewater with effective volume of reactor as 2.8 L. When COD/SO₄²⁻ ratio changed from 12 to 1, slight decrease in COD removal efficiencies (76.8–87.4%) was observed, biogas production decreased from 0.58 to 0.32 L/d, while the sulfate removal efficiency increased from 42.5% to 72.7%.

Keywords: anaerobic, chemical oxygen demand, organic loading rate, sulphate, up-flow anaerobic sludge blanket reactor

Procedia PDF Downloads 204
681 Molecular Electron Density Theory Study on the Mechanism and Selectivity of the 1,3 Dipolar Cycloaddition Reaction of N-Methyl-C-(2-Furyl) Nitrone with Activated Alkenes

Authors: Moulay Driss Mellaoui, Abdallah Imjjad, Rachid Boutiddar, Haydar Mohammad-Salim, Nivedita Acharjee, Hassan Bourzi, Souad El Issami, Khalid Abbiche, Hanane Zejli

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We have investigated the underlying molecular processes involved in the [3+2] cycloaddition (32CA) reactions between N-methyl-C-(2-furyl) nitrone and three acetylene derivatives: 4b, 5b, and 6b. For this investigation, we utilized molecular electron density theory (MEDT) and density functional theory (DFT) methods at the B3LYP-D3/6 31G (d) computational level. These 32CA reactions, which exhibit a zwitterionic (zw-type) nature, proceed through a one-step mechanism with activation enthalpies ranging from 8.80 to 14.37 kcal mol−1 in acetonitrile and ethanol solvents. When the nitrone reacts with phenyl methyl propiolate (4b), two regioisomeric pathways lead to the formation of two products: P1,5-4b and P1,4-4b. On the other hand, when the nitrone reacts with dimethyl acetylene dicarboxylate (5b) and acetylene dicarboxylic acid (but-2-ynedioic acid) (6b), it results in the formation of a single product. Through topological analysis, we can categorize the nitrone as a zwitterionic three-atom component (TAC). Furthermore, the analysis of conceptual density functional theory (CDFT) indices classifies the 32CA reactions of the nitrone with 4b, 5b, and 6b as forward electron density flux (FEDF) reactions. The study of bond evolution theory (BET) reveals that the formation of new C-C and C-O covalent bonds does not initiate in the transition states, as the intermediate stages of these reactions display pseudoradical centers of the atoms already involved in bonding.

Keywords: 4-isoxazoline, DFT/B3LYP-D3, regioselectivity, cycloaddition reaction, MEDT, ELF

Procedia PDF Downloads 153