Search results for: functional capacity
Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 6870

Search results for: functional capacity

6000 Characterization and Nanostructure Formation of Banana Peels Nanosorbent with Its Application

Authors: Opeyemi Atiba-Oyewo, Maurice S. Onyango, Christian Wolkersdorfer

Abstract:

Characterization and nanostructure formation of banana peels as sorbent material are described in this paper. The transformation of this agricultural waste via mechanical milling to enhance its properties such as changed in microstructure and surface area for water pollution control and other applications were studied. Mechanical milling was employed using planetary continuous milling machine with ethanol as a milling solvent and the samples were taken at time intervals between 10 h to 30 h to examine the structural changes. The samples were characterised by X-ray diffraction (XRD), scanning electron microscopy (SEM), Fourier transform infra-red (FTIR), Transmission electron microscopy (TEM) and Brunauer Emmett and teller (BET). Results revealed three typical structures with different deformation mechanisms and the grain-sizes within the range of (71-12 nm), nanostructure of the particles and fibres. The particle size decreased from 65µm to 15 nm as the milling progressed for a period of 30 h. The morphological properties of the materials indicated that the particle shapes becomes regular and uniform as the milling progresses. Furthermore, particles fracturing resulted in surface area increment from 1.0694-4.5547 m2/g. The functional groups responsible for the banana peels capacity to coordinate and remove metal ions, such as the carboxylic and amine groups were identified at absorption bands of 1730 and 889 cm-1, respectively. However, the choice of this sorbent material for the sorption or any application will depend on the composition of the pollutant to be eradicated.

Keywords: characterization, nanostructure, nanosorbent, eco-friendly, banana peels, mechanical milling, water quality

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5999 'Ebru', the Art of Marbling in Fashion Design between the Functional and Beauty Purpose of the Designs

Authors: Nessreen Elmelegy

Abstract:

Fashion is all about being fun, stylish and looking beautiful in your own way, whether it is with clothes, accessories, hairstyles, and even furniture. There are never ending ways and sources when wanting to seek inspiration. Fashion designers can get inspired by anything and everything that encompasses them in their everyday lives. When getting inspired, there are no boundaries or limits to when it comes to exploring one's originality and fashion sense. All designers focus on being unique, original and trendy when taking inspiration and transforming that into fashionable and wearable garments. Ebru is a Turkish art. The actual word 'Ebru' in Turkish means marbling. Marbling is the art which help designers to create innovative and rich and colorful patterns in fashion designs. By using this technique we will have countless unique designs in fashion because each design can never be repeated. It is a traditional Turkish art which is designated as one of the Intangible Cultural Heritage of Humanity by UNESCO in 2014. Ebru art has spread from the East to the West by way of Silk Road and other trade routes. So this research is focused on studying the history and the techniques of Ebru art in fashion as an amazing trend of fashion, which is still stranger to the Egyptian Fashion industry; also how we can benefit from the incorporation of Ebru art as into the garments designs while still maintaining the functional and beauty purpose of the design.

Keywords: Ebru Art, Ebru techniques, fashion inspiration, fashion trends

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5998 Improvement of Heat Pipe Thermal Performance in H-VAC Systems Using CFD Modeling

Authors: H. Shokouhmand, A. Ghanami

Abstract:

Heat pipe is simple heat transfer device which combines the conduction and phase change phenomena to control the heat transfer without any need for external power source. At hot surface of heat pipe, the liquid phase absorbs heat and changes to vapor phase. The vapor phase flows to condenser region and with the loss of heat changes to liquid phase. Due to gravitational force the liquid phase flows to evaporator section. In HVAC systems the working fluid is chosen based on the operating temperature. The heat pipe has significant capability to reduce the humidity in HVAC systems. Each HVAC system which uses heater, humidifier or dryer is a suitable nominate for the utilization of heat pipes. Generally heat pipes have three main sections: condenser, adiabatic region and evaporator.Performance investigation and optimization of heat pipes operation in order to increase their efficiency is crucial. In present article, a parametric study is performed to improve the heat pipe performance. Therefore, the heat capacity of heat pipe with respect to geometrical and confining parameters is investigated. For the better observation of heat pipe operation in HVAC systems, a CFD simulation in Eulerian- Eulerian multiphase approach is also performed. The results show that heat pipe heat transfer capacity is higher for water as working fluid with the operating temperature of 340 K. It is also showed that the vertical orientation of heat pipe enhances it’s heat transfer capacity used in the abstract.

Keywords: heat pipe, HVAC system, grooved heat pipe, CFD simulation

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5997 Improvement of Heat Pipes Thermal Performance in H-VAC Systems Using CFD Modeling

Authors: H. Shokouhmand, A. Ghanami

Abstract:

Heat pipe is simple heat transfer device which combines the conduction and phase change phenomena to control the heat transfer without any need for external power source. At hot surface of heat pipe, the liquid phase absorbs heat and changes to vapor phase. The vapor phase flows to condenser region and with the loss of heat changes to liquid phase. Due to gravitational force the liquid phase flows to evaporator section.In HVAC systems the working fluid is chosen based on the operating temperature. The heat pipe has significant capability to reduce the humidity in HVAC systems. Each HVAC system which uses heater, humidifier or dryer is a suitable nominate for the utilization of heat pipes. Generally heat pipes have three main sections: condenser, adiabatic region and evaporator.Performance investigation and optimization of heat pipes operation in order to increase their efficiency is crucial. In present article, a parametric study is performed to improve the heat pipe performance. Therefore, the heat capacity of heat pipe with respect to geometrical and confining parameters is investigated. For the better observation of heat pipe operation in HVAC systems, a CFD simulation in Eulerian- Eulerian multiphase approach is also performed. The results show that heat pipe heat transfer capacity is higher for water as working fluid with the operating temperature of 340 K. It is also showed that the vertical orientation of heat pipe enhances it’s heat transfer capacity used in the abstract.

Keywords: heat pipe, HVAC system, grooved heat pipe, heat pipe limits

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5996 Investigating the Process Kinetics and Nitrogen Gas Production in Anammox Hybrid Reactor with Special Emphasis on the Role of Filter Media

Authors: Swati Tomar, Sunil Kumar Gupta

Abstract:

Anammox is a novel and promising technology that has changed the traditional concept of biological nitrogen removal. The process facilitates direct oxidation of ammonical nitrogen under anaerobic conditions with nitrite as an electron acceptor without the addition of external carbon sources. The present study investigated the feasibility of anammox hybrid reactor (AHR) combining the dual advantages of suspended and attached growth media for biodegradation of ammonical nitrogen in wastewater. The experimental unit consisted of 4 nos. of 5L capacity AHR inoculated with mixed seed culture containing anoxic and activated sludge (1:1). The process was established by feeding the reactors with synthetic wastewater containing NH4-H and NO2-N in the ratio 1:1 at HRT (hydraulic retention time) of 1 day. The reactors were gradually acclimated to higher ammonium concentration till it attained pseudo steady state removal at a total nitrogen concentration of 1200 mg/l. During this period, the performance of the AHR was monitored at twelve different HRTs varying from 0.25-3.0 d with increasing NLR from 0.4 to 4.8 kg N/m3d. AHR demonstrated significantly higher nitrogen removal (95.1%) at optimal HRT of 1 day. Filter media in AHR contributed an additional 27.2% ammonium removal in addition to 72% reduction in the sludge washout rate. This may be attributed to the functional mechanism of filter media which acts as a mechanical sieve and reduces the sludge washout rate many folds. This enhances the biomass retention capacity of the reactor by 25%, which is the key parameter for successful operation of high rate bioreactors. The effluent nitrate concentration, which is one of the bottlenecks of anammox process was also minimised significantly (42.3-52.3 mg/L). Process kinetics was evaluated using first order and Grau-second order models. The first-order substrate removal rate constant was found as 13.0 d-1. Model validation revealed that Grau second order model was more precise and predicted effluent nitrogen concentration with least error (1.84±10%). A new mathematical model based on mass balance was developed to predict N2 gas in AHR. The mass balance model derived from total nitrogen dictated significantly higher correlation (R2=0.986) and predicted N2 gas with least error of precision (0.12±8.49%). SEM study of biomass indicated the presence of the heterogeneous population of cocci and rod shaped bacteria of average diameter varying from 1.2-1.5 mm. Owing to enhanced NRE coupled with meagre production of effluent nitrate and its ability to retain high biomass, AHR proved to be the most competitive reactor configuration for dealing with nitrogen laden wastewater.

Keywords: anammox, filter media, kinetics, nitrogen removal

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5995 Economic and Environmental Impact of the Missouri Grazing Schools

Authors: C. A. Roberts, S. L. Mascaro, J. R. Gerrish, J. L. Horner

Abstract:

Management-intensive Grazing (MiG) is a practice that rotates livestock through paddocks in a way that best matches the nutrient requirements of the animal to the yield and quality of the pasture. In the USA, MiG has been taught to livestock producers throughout the state of Missouri in 2- and 3-day workshops called “Missouri Grazing Schools.” The economic impact of these schools was quantified using IMPLAN software. The model included hectares of adoption, animal performance, carrying capacity, and input costs. To date, MiG, as taught in the Missouri Grazing Schools, has been implemented on more than 70,000 hectares in Missouri. The economic impact of these schools is presently $125 million USD per year added to the state economy. This magnitude of impact is the result not only of widespread adoption but also because of increased livestock carrying capacity; in Missouri, a capacity increase of 25 to 30% has been well documented. Additional impacts have been MiG improving forage quality and reducing the cost of feed and fertilizer. The environmental impact of MiG in the state of Missouri is currently being estimated. Environmental impact takes into account the reduction in the application of commercial fertilizers; in MiG systems, nitrogen is supplied by N fixation from legumes, and much of the P and K is recycled naturally by well-distributed manure. The environmental impact also estimates carbon sequestration and methane production; MiG can increase carbon sequestration and reduce methane production in comparison to default grazing practices and feedlot operations in the USA.

Keywords: agricultural education, forage quality, management-intensive grazing, nutrient cycling, stock density, sustainable agriculture

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5994 Capacitated Multiple Allocation P-Hub Median Problem on a Cluster Based Network under Congestion

Authors: Çağrı Özgün Kibiroğlu, Zeynep Turgut

Abstract:

This paper considers a hub location problem where the network service area partitioned into predetermined zones (represented by node clusters is given) and potential hub nodes capacity levels are determined a priori as a selection criteria of hub to investigate congestion effect on network. The objective is to design hub network by determining all required hub locations in the node clusters and also allocate non-hub nodes to hubs such that the total cost including transportation cost, opening cost of hubs and penalty cost for exceed of capacity level at hubs is minimized. A mixed integer linear programming model is developed introducing additional constraints to the traditional model of capacitated multiple allocation hub location problem and empirically tested.

Keywords: hub location problem, p-hub median problem, clustering, congestion

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5993 Evaluating of Design Codes for Circular High Strength Concrete-Filled Steel Tube Columns

Authors: Soner Guler, Eylem Guzel, Mustafa Gülen

Abstract:

Recently, concrete-filled steel tube columns are highly popular in high-rise buildings. The main aim of this study is to evaluate the axial load capacities of circular high strength concrete-filled steel tube columns according to Eurocode 4 (EC4) and American Concrete Institute (ACI) design codes. The axial load capacities of fifteen concrete-filled steel tubes stub columns were compared with design codes EU4 and ACI. The results showed that the EC4 overestimate the axial load capacity for all the specimens.

Keywords: concrete-filled steel tube column, axial load capacity, Eurocode 4, ACI design codes

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5992 Understanding the Lithiation/Delithiation Mechanism of Si₁₋ₓGeₓ Alloys

Authors: Laura C. Loaiza, Elodie Salager, Nicolas Louvain, Athmane Boulaoued, Antonella Iadecola, Patrik Johansson, Lorenzo Stievano, Vincent Seznec, Laure Monconduit

Abstract:

Lithium-ion batteries (LIBs) have an important place among energy storage devices due to their high capacity and good cyclability. However, the advancements in portable and transportation applications have extended the research towards new horizons, and today the development is hampered, e.g., by the capacity of the electrodes employed. Silicon and germanium are among the considered modern anode materials as they can undergo alloying reactions with lithium while delivering high capacities. It has been demonstrated that silicon in its highest lithiated state can deliver up to ten times more capacity than graphite (372 mAh/g): 4200 mAh/g for Li₂₂Si₅ and 3579 mAh/g for Li₁₅Si₄, respectively. On the other hand, germanium presents a capacity of 1384 mAh/g for Li₁₅Ge₄, and a better electronic conductivity and Li ion diffusivity as compared to Si. Nonetheless, the commercialization potential of Ge is limited by its cost. The synergetic effect of Si₁₋ₓGeₓ alloys has been proven, the capacity is increased compared to Ge-rich electrodes and the capacity retention is increased compared to Si-rich electrodes, but the exact performance of this type of electrodes will depend on factors like specific capacity, C-rates, cost, etc. There are several reports on various formulations of Si₁₋ₓGeₓ alloys with promising LIB anode performance with most work performed on complex nanostructures resulting from synthesis efforts implying high cost. In the present work, we studied the electrochemical mechanism of the Si₀.₅Ge₀.₅ alloy as a realistic micron-sized electrode formulation using carboxymethyl cellulose (CMC) as the binder. A combination of a large set of in situ and operando techniques were employed to investigate the structural evolution of Si₀.₅Ge₀.₅ during lithiation and delithiation processes: powder X-ray diffraction (XRD), X-ray absorption spectroscopy (XAS), Raman spectroscopy, and 7Li solid state nuclear magnetic resonance spectroscopy (NMR). The results have presented a whole view of the structural modifications induced by the lithiation/delithiation processes. The Si₀.₅Ge₀.₅ amorphization was observed at the beginning of discharge. Further lithiation induces the formation of a-Liₓ(Si/Ge) intermediates and the crystallization of Li₁₅(Si₀.₅Ge₀.₅)₄ at the end of the discharge. At really low voltages a reversible process of overlithiation and formation of Li₁₅₊δ(Si₀.₅Ge₀.₅)₄ was identified and related with a structural evolution of Li₁₅(Si₀.₅Ge₀.₅)₄. Upon charge, the c-Li₁₅(Si₀.₅Ge₀.₅)₄ was transformed into a-Liₓ(Si/Ge) intermediates. At the end of the process an amorphous phase assigned to a-SiₓGey was recovered. Thereby, it was demonstrated that Si and Ge are collectively active along the cycling process, upon discharge with the formation of a ternary Li₁₅(Si₀.₅Ge₀.₅)₄ phase (with a step of overlithiation) and upon charge with the rebuilding of the a-Si-Ge phase. This process is undoubtedly behind the enhanced performance of Si₀.₅Ge₀.₅ compared to a physical mixture of Si and Ge.

Keywords: lithium ion battery, silicon germanium anode, in situ characterization, X-Ray diffraction

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5991 Unlocking the Potential of Phosphatic Wastes: Sustainable Valorization Pathways for Synthesizing Functional Metal-Organic Frameworks and Zeolites

Authors: Ali Mohammed Yimer, Ayalew H. Assen, Youssef Belmabkhout

Abstract:

This study delves into sustainable approaches for valorizing phosphatic wastes, specifically phosphate mining wastes and phosphogypsum, which are byproducts of phosphate industries and pose significant environmental challenges due to their accumulation. We propose a unified strategic synthesis method aimed at converting these wastes into hetero-functional porous materials. Our approach involves isolating the primary components of phosphatic wastes, such as CaO, SiO2 and Al2O3 to fabricate functional porous materials falling into two distinct classes. Firstly, alumina and silica components are extracted or isolated to produce zeolites (including CAN, GIS, SOD, FAU, and LTA), characterized by a Si/Al ratio of less than 5. Secondly, residual calcium is utilized to synthesize calcium-based metal–organic frameworks (Ca-MOFs) employing various organic linkers like Ca-BDC, Ca-BTC and Ca-TCPB (SBMOF-2), thereby providing flexibility in material design. Characterization techniques including XRD, SEM-EDX, FTIR, and TGA-MS affirm successful material assembly, while sorption analyses using N2, CO2, and H2O demonstrate the porosity of the materials. Particularly noteworthy is the water/alcohol separation potential exhibited by the Ca-BTC MOF, owing to its optimal pore aperture size (∼3.4 Å). To enhance replicability and scalability, detailed protocols for each synthesis step and specific conditions for each process are provided, ensuring that the methodology can be easily reproduced and scaled up for industrial applications. This synthetic transformation approach represents a valorization route for converting phosphatic wastes into extended porous structures, promising significant environmental and economic benefits.

Keywords: calcium-based metal-organic frameworks, low-silica zeolites, porous materials, sustainable synthesis, valorization

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5990 Effects of Selected Plant-Derived Nutraceuticals on the Quality and Shelf-Life Stability of Frankfurter Type Sausages during Storage

Authors: Kazem Alirezalu, Javad Hesari, Zabihollah Nemati, Boukaga Farmani

Abstract:

The application of natural plant extracts which are rich in promising antioxidants and antimicrobial ingredients in the production of frankfurter-type sausages addresses consumer demands for healthier, more functional meat products. The effects of olive leaves, green tea and Urtica dioica L. extracts on physicochemical, microbiological and sensory characteristic of frankfurter-type sausage were investigated during 45 days of storage at 4 °C. The results revealed that pH and phenolic compounds decreased significantly (P < 0.05) in all samples during storage. Sausages containing 500 ppm green tea extract (1.78 mg/kg) showed the lowest TBARS values compared to olive leaves (2.01 mg/kg), Urtica dioica L. (2.26 mg/kg) extracts and control (2.74 mg/kg). Plant extracts significantly (P < 0.05) reduced the count of total mesophilic bacteria, yeast and mold by at least 2 log cycles (CFU/g) than those of control samples. Sensory characteristics of texture showed no difference (P > 0.05) between sausage samples, but sausage containing Urtica dioica L. extract had the highest score regarding flavor, freshness odor, and overall acceptability. Based on the results, sausage containing plant extracts could have a significant impact on antimicrobial activity, antioxidant capacity, sensory score, and shelf life stability of frankfurter-type sausage.

Keywords: antimicrobial, antioxidant, frankfurter-type sausage, green tea, olive oil, shelf life, Urtica dioica L.

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5989 Validity and Reliability of Communication Activities of Daily Living- Second Edition and Assessment of Language-related Functional Activities: Comparative Evidence from Arab Aphasics

Authors: Sadeq Al Yaari, Ayman Al Yaari, Adham Al Yaari, Montaha Al Yaari, Aayah Al Yaari, Sajedah Al Yaari

Abstract:

Background: Validation of communication activities of daily living-second edition (CADL-2) and assessment of language-related functional activities (ALFA) tests is a critical investment decision, and activities related to language impairments often are underestimated. Literature indicates that age factors, and gender differences may affect the performance of the aphasics. Thus, understanding these influential factors is highly important to neuropsycholinguists and speech language pathologists (SLPs). Purpose: The goal of this study is twofold: (1) to in/validate CADL-2 and ALFA tests, and (2) to investigate whether or not the two assessment tests are reliable. Design: A comparative study is made between the results obtained from the analyses of the Arabic versions of CADL-2 and ALFA tests. Participants: The communication activities of daily-living and language-related functional activities were assessed from the obtained results of 100 adult aphasics (50 males, 50 females; ages 16 to 65). Procedures: Firstly, the two translated and standardized Arabic versions of CADL-2 and ALFA tests were introduced to the Arab aphasics under investigation. Armed with the new two versions of the tests, one of the researchers assessed the language-related functional communication and activities. Outcomes drawn from the obtained analysis of the comparative studies were then qualitatively and statistically analyzed. Main outcomes and Results: Regarding the validity of CADL-2 and ALFA, it is found that …. Is more valid in both pre-and posttests. Concerning the reliability of the two tests, it is found that ….is more reliable in both pre-and-posttests which undoubtedly means that …..is more trustable. Nor must we forget to indicate here that the relationship between age and gender was very weak due to that no remarkable gender differences between the two in both CADL-2 and ALFA pre-and-posttests. Conclusions & Implications: CADL-2 and ALFA tests were found to be valid and reliable tests. In contrast to previous studies, age and gender were not significantly associated with the results of validity and reliability of the two assessment tests. In clearer terms, age and gender patterns do not affect the validation of these two tests. Future studies might focus on complex questions including the use of CADL-2 and ALFA functionally; how gender and puberty influence the results in case the sample is large; the effects of each type of aphasia on the final outcomes, and measurements’ results of imaging techniques.

Keywords: CADL-2, ALFA, comparison, language test, arab aphasics, validity, reliability, neuropsycholinguistics, comparison

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5988 Educators’ Perceived Capacity to Create Inclusive Learning Environments: Exploring Individual Competencies and District Policy

Authors: Thuy Phan, Stephanie Luallin

Abstract:

Inclusive education policies have demonstrated benefits for students with and without disabilities in the US. There are several laws that relate to inclusive education, such as 'No Child Left Behind', 'The Individuals with Disabilities Education Act'. However, the application of these inclusive education laws and policies vary per state and school district. Classroom teachers in an inclusive classroom often experience confusion as to how to apply these policies in order to create appropriate inclusive learning environments that meet the abilities and needs of their diverse student population. The study aims to investigate teachers’ perspective of their capacities to create an appropriate learning environment for their diverse student population including students with disabilities. Qualitative method is implemented in this study, using open-end interview questions to investigate teachers’ perspective of their capacities to create an appropriate inclusive learning environment for all students based on current inclusive education laws and district policies in the state of Colorado, USA. These findings may indicate a lack of confidence in teachers’ capacity to create appropriate inclusive learning environments based on laws and district policies; including challenges that classroom teachers may experience in creating inclusive learning environments. The purpose of this study is to examine the adequate preparation of classroom teachers in creating inclusive classrooms with the intent of determining implications for developing policies in inclusive education.

Keywords: educator’s capacity, inclusive education, inclusive learning environment, policy

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5987 Simulating Elevated Rapid Transit System for Performance Analysis

Authors: Ran Etgar, Yuval Cohen, Erel Avineri

Abstract:

One of the major challenges of transportation in medium sized inner-cities (such as Tel-Aviv) is the last-mile solution. Personal rapid transit (PRT) seems like an applicable candidate for this, as it combines the benefits of personal (car) travel with the operational benefits of transit. However, the investment required for large area PRT grid is significant and there is a need to economically justify such investment by correctly evaluating the grid capacity. PRT main elements are small automated vehicles (sometimes referred to as podcars) operating on a network of specially built guideways. The research is looking at a specific concept of elevated PRT system. Literature review has revealed the drawbacks PRT modelling and simulation approaches, mainly due to the lack of consideration of technical and operational features of the system (such as headways, acceleration, safety issues); the detailed design of infrastructure (guideways, stations, and docks); the stochastic and sessional characteristics of demand; and safety regulations – all of them have a strong effect on the system performance. A highly detailed model of the system, developed in this research, is applying a discrete event simulation combined with an agent-based approach, to represent the system elements and the podecars movement logic. Applying a case study approach, the simulation model is used to study the capacity of the system, the expected throughput of the system, the utilization, and the level of service (journey time, waiting time, etc.).

Keywords: capacity, productivity measurement, PRT, simulation, transportation

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5986 Public Participation for an Effective Flood Risk Management: Building Social Capacities in Ribera Alta Del Ebro, Spain

Authors: Alba Ballester Ciuró, Marc Pares Franzi

Abstract:

While coming decades are likely to see a higher flood risk in Europe and greater socio-economic damages, traditional flood risk management has become inefficient. In response to that, new approaches such as capacity building and public participation have recently been incorporated in natural hazards mitigation policy (i.e. Sendai Framework for Action, Intergovernmental Panel on Climate Change reports and EU Floods Directive). By integrating capacity building and public participation, we present a research concerning the promotion of participatory social capacity building actions for flood risk mitigation at the local level. Social capacities have been defined as the resources and abilities available at individual and collective level that can be used to anticipate, respond to, cope with, recover from and adapt to external stressors. Social capacity building is understood as a process of identifying communities’ social capacities and of applying collaborative strategies to improve them. This paper presents a proposal of systematization of participatory social capacity building process for flood risk mitigation, and its implementation in a high risk of flooding area in the Ebro river basin: Ribera Alta del Ebro. To develop this process, we designed and tested a tool that allows measuring and building five types of social capacities: knowledge, motivation, networks, participation and finance. The tool implementation has allowed us to assess social capacities in the area. Upon the results of the assessment we have developed a co-decision process with stakeholders and flood risk management authorities on which participatory activities could be employed to improve social capacities for flood risk mitigation. Based on the results of this process, and focused on the weaker social capacities, we developed a set of participatory actions in the area oriented to general public and stakeholders: informative sessions on flood risk management plan and flood insurances, interpretative river descents on flood risk management (with journalists, teachers, and general public), interpretative visit to the floodplain, workshop on agricultural insurance, deliberative workshop on project funding, deliberative workshops in schools on flood risk management (playing with a flood risk model). The combination of obtaining data through a mixed-methods approach of qualitative inquiry and quantitative surveys, as well as action research through co-decision processes and pilot participatory activities, show us the significant impact of public participation on social capacity building for flood risk mitigation and contributes to the understanding of which main factors intervene in this process.

Keywords: flood risk management, public participation, risk reduction, social capacities, vulnerability assessment

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5985 Improve Heat Pipes Thermal Performance In H-VAC Systems Using CFD Modeling

Authors: A. Ghanami, M.Heydari

Abstract:

Heat pipe is simple heat transfer device which combines the conduction and phase change phenomena to control the heat transfer without any need for external power source. At hot surface of heat pipe, the liquid phase absorbs heat and changes to vapor phase. The vapor phase flows to condenser region and with the loss of heat changes to liquid phase. Due to gravitational force the liquid phase flows to evaporator section. In HVAC systems the working fluid is chosen based on the operating temperature. The heat pipe has significant capability to reduce the humidity in HVAC systems. Each HVAC system which uses heater, humidifier or dryer is a suitable nominate for the utilization of heat pipes. Generally heat pipes have three main sections: condenser, adiabatic region and evaporator. Performance investigation and optimization of heat pipes operation in order to increase their efficiency is crucial. In present article, a parametric study is performed to improve the heat pipe performance. Therefore, the heat capacity of heat pipe with respect to geometrical and confining parameters is investigated. For the better observation of heat pipe operation in HVAC systems, a CFD simulation in Eulerian- Eulerian multiphase approach is also performed. The results show that heat pipe heat transfer capacity is higher for water as working fluid with the operating temperature of 340 K. It is also showed that the vertical orientation of heat pipe enhances it’s heat transfer capacity.used in the abstract.

Keywords: Heat pipe, HVAC system, Grooved Heat pipe, Heat pipe limits.

Procedia PDF Downloads 482
5984 A Novel Environmentally Benign Positive Electrode Material with Improved Energy Density for Lithium Ion Batteries

Authors: Wassima El Mofid, Svetlozar Ivanov, Andreas Bund

Abstract:

The increasing requirements for high power and energy lithium ion batteries have led to the development of several classes of positive electrode materials. Among those one promising material is LiNixMnyCo1−x−yO2 due to its high reversible capacity and remarkable cycling performance. Further structural stabilization and improved electrochemical performance of this class of cathode materials can be achieved by cationic substitution to a transition metal such as Al, Mg, Cr, etc. The current study discusses a novel NMC type material obtained by simultaneous cationic substitution of the cobalt which is a toxic element, with aluminum and iron. A compound with the composition LiNi0.6Mn0.2Co0.15Al0.025Fe0.025O2 (NMCAF) was synthesized by the self-combustion method using sucrose as fuel. The material has a layered α-NaFeO2 type structure with a good hexagonal ordering. Rietveld refinement analysis of the XRD patterns revealed a very low cationic mixing compared to the non-substituted material LiNi0.6Mn0,2Co0.2O2 suggesting a structural stabilization. Galvanostatic cycling measurements indicate improved electrochemical performance after the metal substitution. An initial discharge capacity of about 190 mAh.g−1 at slow rate (C/20), and a good cycling stability even at moderately faster rates (C/5 and C) have been observed. The long term cycling displayed a capacity retention of about 90% after 10 cycles.

Keywords: cationic substitution, lithium ion batteries, positive electrode material, self-combustion synthesis method

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5983 A Stokes Optimal Control Model of Determining Cellular Interaction Forces during Gastrulation

Authors: Yuanhao Gao, Ping Lin, Kees Weijer

Abstract:

An optimal control system model is proposed for the cell flow in the process of chick embryo gastrulation in this paper. The target is to determine the cellular interaction forces which are hard to measure. This paper will take an approach to investigate the forces with the idea of the inverse problem. By choosing the forces as the control variable and regarding the cell flow as Stokes fluid, an objective functional will be established to match the numerical result of cell velocity with the experimental data. So that the forces could be determined by minimizing the objective functional. The Lagrange multiplier method is utilized to derive the state and adjoint equations consisting the optimal control system, which specifies the first-order necessary conditions. Finite element method is used to discretize and approximate equations. A conjugate gradient algorithm is given for solving the minimum solution of the system and determine the forces.

Keywords: optimal control model, Stokes equation, conjugate gradient method, finite element method, chick embryo gastrulation

Procedia PDF Downloads 259
5982 Improvement of the Quality Services of Social Robots by Understanding Requirements of People with Dementia

Authors: Konrad Rejdak, Agnieszka Korchut, Sebastian Szklener, Urszula Skrobas, Justyna Gerlowska, Katarzyna Grabowska-Aleksandrowicz, Dorota Szczesniak-Stanczyk

Abstract:

Introduction: Neurodegenerative diseases are frequently accompanied by loss and unwanted change in functional independence, social relationships, and economic circumstances. Currently, the achievements of social robots to date is being projected to improve multidimensional quality of life among people with cognitive impairment and others. Objectives: Identification of particular human needs in context of the changes occurring in course of neurodegenerative diseases. Methods: Based on the 110 surveys performed in Medical University of Lublin from medical staff, patients, and caregivers we made prioritization of the users' needs as: high, medium, and low. The issues included in the surveys concerned four aspects: user acceptance, functional requirements, design of the robotic assistant and preferred types of human-robot interaction. Results: We received completed questionnaires: 50 from medical staff, 30 from caregivers and 30 from potential users. Above 90% of the respondents from each of the three groups, accepted robotic assistant as a potential caregiver. High priority functional capability of assistive technology was to handle emergencies in a private home like recognizing life-threatening situations and reminding about medication intake. With reference to design of the robotic assistant, the majority of the respondent would like to have an anthropomorphic appearance with positive emotionally expressive face. The most important type of human-robot interaction was voice-operated system and by touchscreen. Conclusion: The results from our study might contribute to a better understanding of the system and users’ requirements for the development of a service robot intended to support patients with dementia.

Keywords: social robot, dementia, requirements, patients needs

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5981 Recent Advances in Research on Carotenoids: From Agrofood Production to Health Outcomes

Authors: Antonio J. Melendez-Martinez

Abstract:

Beyond their role as natural colorants, some carotenoids are provitamins A and may be involved in health-promoting biological actions and contribute to reducing the risk of developing non-communicable diseases, including several types of cancer, cardiovascular disease, eye conditions, skin disorders or metabolic disorders. Given the versatility of carotenoids, the COST-funded European network to advance carotenoid research and applications in agro-food and health (EUROCAROTEN) is aimed at promoting health through the diet and increasing well-being by means. Stakeholders from 38 countries participate in this network, and one of its main objectives is to promote research on little-studied carotenoids. In this contribution, recent advances of our research group and collaborators in the study of two such understudied carotenoids, namely phytoene and phytofluene, the colorless carotenoids, are outlined. The study of these carotenoids is important as they have been largely neglected despite they are present in our diets, fluids, and tissues, and evidence is accumulating that they may be involved in health-promoting actions. More specifically, studies on their levels in diverse tomato and orange varieties were carried out as well as on their potential bioavailability from different dietary sources. Furthermore, the potential effect of these carotenoids on an animal model subjected to oxidative stress was evaluated. The tomatoes were grown in research greenhouses, and some of them were subjected to regulated deficit irrigation, a sustainable agronomic practice. The citrus samples were obtained from an experimental field. The levels of carotenoids were assessed using HPLC according to routine methodologies followed in our lab. Regarding the potential bioavailability (bioaccessibility) studies, different products containing colorless carotenoids, like fruits, juices, were subjected to simulated in vitro digestions, and their incorporation into mixed micelles was assessed. The effect of the carotenoids on oxidative stress was evaluated on the Caenorhabditis elegans model. For that purpose, the worms were subjected to oxidative stress by means of a hydrogen peroxide challenge. In relation to the presence of colorless carotenoids in tomatoes and orange varieties, it was observed that they are widespread in such products and that there are mutants with very high quantities of them, for instance, the Cara Cara or Pinalate mutant oranges. The studies on their bioaccessibility revealed that, in general, phytoene and phytofluene are more bioaccessible than other common dietary carotenoids, probably due to their distinctive chemical structure. About the in vivo antioxidant capacity of phytoene and phytofluene, it was observed that they both exerted antioxidant effects at certain doses. In conclusion, evidence on the importance of phytoene and phytofluene as dietary easily bioavailable and antioxidant carotenoids has been obtained in recent studies from our group, which can be important shortly to innovate in health-promotion through the development of functional foods and related products.

Keywords: carotenoids, health, functional foods, nutrition, phytoene, phytofluene

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5980 Improving Performance of K₂CO₃ Sorbent Using Core/Shell Alumina-Based Supports in a Multicycle CO₂ Capture Process

Authors: S. Toufigh Bararpour, Amir H. Soleimanisalim, Davood Karami, Nader Mahinpey

Abstract:

The continued increase in the atmospheric concentration of CO2 is expected to have great impacts on the climate. In order to reduce CO2 emission to the atmosphere, an efficient and cost-effective technique is required. Using regenerable solid sorbents, especially K2CO3 is a promising method for low-temperature CO2 capture. Pure K2CO3 is a delinquent substance that requires modifications before it can be used for cyclic operations. For this purpose, various types of additives and supports have been used to improve the structure of K2CO3. However, hydrophilicity and reactivity of the support materials with K2CO3 have a negative effect on the CO2 capture capacity of the sorbents. In this research, two kinds of alumina supports (γ-Alumina and Boehmite) were used. In order to decrease the supports' hydrophilicity and reactivity with K2CO3, nonreactive additives such as Titania, Zirconia and Silisium were incorporated into their structures. These materials provide a shell around the alumina to protect it from undesirable reactions and improve its properties. K2CO3-based core/shell-supported sorbents were fabricated using two preparation steps. The sol-gel method was applied for shelling the supports. Then the shelled supports were impregnated on K2CO3. The physicochemical properties of the sorbents were determined using SEM and BET analyses, and their CO2 capture capacity was quantified using a thermogravimetric analyzer. It was shown that type of the shell's material had an important effect on the water adsorption capacity of the sorbents. Supported K2CO3 modified by Titania shell showed the lowest hydrophilicity among the prepared samples. Based on the obtained results, incorporating nonreactive additives in Boehmite had an outstanding impact on the CO2 capture performance of the sorbent. Incorporation of Titania into the Boehmite-supported K2CO3 enhanced its CO2 capture capacity significantly. Therefore, further study of this novel fabrication technique is highly recommended. In the second phase of this research project, the CO2 capture performance of the sorbents in fixed and fluidized bed reactors will be investigated.

Keywords: CO₂ capture, core/shell support, K₂CO₃, post-combustion

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5979 Performance of Rapid Impact Compaction as a Middle-Deep Ground Improvement Technique

Authors: Bashar Tarawneh, Yasser Hakam

Abstract:

Rapid Impact Compaction (RIC) is a modern dynamic compaction device mainly used to compact sandy soils, where silt and clay contents are low. The device uses the piling hammer technology to increase the bearing capacity of soils through controlled impacts. The RIC device uses "controlled impact compaction" of the ground using a 9-ton hammer dropped from the height between 0.3 m to 1.2 m onto a 1.5 m diameter steel patent foot. The delivered energy is about 26,487 to 105,948 Joules per drop. To evaluate the performance of this technique, three project sites in the United Arab Emirates were improved using RIC. In those sites, a loose to very loose fine to medium sand was encountered at a depth ranging from 1.0m to 4.0m below the ground level. To evaluate the performance of the RIC, Cone Penetration Tests (CPT) were carried out before and after improvement. Also, load tests were carried out post-RIC work to assess the settlements and bearing capacity. The soil was improved to a depth of about 5.0m below the ground level depending on the CPT friction ratio (the ratio between sleeve friction and tip resistance). CPT tip resistance was significantly increased post ground improvement work. Load tests showed enhancement in the soil bearing capacity and reduction in the potential settlements. This study demonstrates the successful application of the RIC for middle-deep improvement and compaction of the ground. Foundation design criteria were achieved in all site post-RIC work.

Keywords: compaction, RIC, ground improvement, CPT

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5978 Suburban Large Residential Area Development Strategy with an Example of Liangzhu Culture Village in Hangzhou

Authors: Liang Fang

Abstract:

The development of the large suburban residential area is a product of the leap development during the rapid urbanization process in China. On the process of the large-scale development of large settlements in a short time, various problems arose in the suburban residential area, such as spatial layout being disorder, basic facilities construction lagging behind and being unreasonable, residential neighborhood space and street culture missing. Aimed at the contradictions mentioned above, exploring a way is imminent to construct appropriate residential area. We select a typical Liangzhu Culture Village in Hangzhou and put forward functional composite residential area of fine development strategy, along which business promotes and assists community autonomy and then a good community culture is constructed. All in all, the development and construction mode, contributing to an all-people and full-time participation, is beneficial to create a harmonious community of sustainable development, which gives good implication to a single enterprise development city real estate projects.

Keywords: community autonomy, development and construction mode, functional composite, suburban large residential area

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5977 A Critical Discourse Analysis of Corporate Annual Reports in a Cross-Cultural Perspective: Views from Grammatical Metaphor and Systemic Functional Linguistics

Authors: Antonio Piga

Abstract:

The study of language strategies in financial and corporate discourse has always been vital for understanding how companies manage to communicate effectively with a wider customer base and offers new perspectives on how companies interact with key stakeholders, not only to convey transparency and an image of trustworthiness, but also to create affiliation and attract investment. In the light of Systemic Functional Linguistics, the purpose of this study is to examine and analyse the annual reports of Asian and Western joint-stock companies involved in oil refining and power generation from the point of view of the functions and frequency of grammatical metaphors. More specifically, grammatical metaphor - through the lens of Critical Discourse Analysis (CDA) - is used as a theoretical tool for analysing a synchronic cross-cultural study of the communicative strategies adopted by Asian and Western companies to communicate social and environmental sustainability and showcase their ethical values, performance and competitiveness to local and global communities and key stakeholders. According to Systemic Functional Linguistics, grammatical metaphor can be divided into two broad areas: ideational and interpersonal. This study focuses on the first type, ideational grammatical metaphor (IGM), which includes de-adjectival and de-verbal nominalisation. The dominant and more effective grammatical tropes used by Asian and Western corporations in their annual reports were examined from both a qualitative and quantitative perspective. The aim was to categorise and explain how ideational grammatical metaphor is constructed cross-culturally and presented through structural language patterns involving re-mapping between semantics and lexico-grammatical features. The results show that although there seem to be more differences than similarities in terms of the categorisation of the ideational grammatical metaphors conceptualised in the two case studies analysed, there are more similarities than differences in terms of the occurrence, the congruence of process types and the role and function of IGM. Through the immediacy and essentialism of compacting and condensing information, IGM seems to be an important linguistic strategy adopted in the rhetoric of corporate annual reports, contributing to the ideologies and actions of companies to report and promote efficiency, profit and social and environmental sustainability, thus advocating the engagement and investment of key stakeholders.

Keywords: corporate annual reports, cross-cultural perspective, ideational grammatical metaphor, rhetoric, systemic functional linguistics

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5976 Synthesis and Characterization of Doped Li₄Ti₅O₁₂/TiO2 as Potential Anode Materials for Li-Ion Batteries

Authors: S. Merazga, F. Boudeffar, A. Bouaoua, A. Cheriet, M. Berouaken, M. Mebarki, K. Ayouz, N. Gabouze

Abstract:

Several anode materials as transition metal oxides (Fe3O4, SnO2 a, SnO2, LiCoO2, and Li₄Ti₅O₁₂) has been used. Although titanium oxide has attracted great attention as a; superior electrode for Li-ion batteries due tohis excellent characteristic such as: high capacity, low cost and non-toxicity. In this work, the Synthesis and Characterization of Si Doped Li₄Ti₅O₁₂ with hydrothermal Method was electrochemically evaluated. The SEM images shows that the morphology of LTO powders sizes in the range 70nm.The electrochemical properties of synthesizer nanopowders are investigated for use as an anode active material for lithium-ion batteries by galvanostatic techniques in Li-half cells, obtaining reversible discharge capacity of 173.8 mAh/g at 0.1C even upon 100 cycles.Though the doped powders exhibit an upgrade in The electrical conductivity , This is suitable for use as a high-power cathode material for lithium-ion batteries.

Keywords: LTO, li-ion, battteries, anode

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5975 Polypyrrole as Bifunctional Materials for Advanced Li-S Batteries

Authors: Fang Li, Jiazhao Wang, Jianmin Ma

Abstract:

The practical application of Li-S batteries is hampered due to poor cycling stability caused by electrolyte-dissolved lithium polysulfides. Dual functionalities such as strong chemical adsorption stability and high conductivity are highly desired for an ideal host material for a sulfur-based cathode. Polypyrrole (PPy), as a conductive polymer, was widely studied as matrixes for sulfur cathode due to its high conductivity and strong chemical interaction with soluble polysulfides. Thus, a novel cathode structure consisting of a free-standing sulfur-polypyrrole cathode and a polypyrrole coated separator was designed for flexible Li-S batteries. The PPy materials show strong interaction with dissoluble polysulfides, which could suppress the shuttle effect and improve the cycling stability. In addition, the synthesized PPy film with a rough surface acts as a current collector, which improves the adhesion of sulfur materials and restrain the volume expansion, enhancing the structural stability during the cycling process. For further enhancing the cycling stability, a PPy coated separator was also applied, which could make polysulfides into the cathode side to alleviate the shuttle effect. Moreover, the PPy layer coated on commercial separator is much lighter than other reported interlayers. A soft-packaged flexible Li-S battery has been designed and fabricated for testing the practical application of the designed cathode and separator, which could power a device consisting of 24 light-emitting diode (LED) lights. Moreover, the soft-packaged flexible battery can still show relatively stable cycling performance after repeated bending, indicating the potential application in flexible batteries. A novel vapor phase deposition method was also applied to prepare uniform polypyrrole layer coated sulfur/graphene aerogel composite. The polypyrrole layer simultaneously acts as host and adsorbent for efficient suppression of polysulfides dissolution through strong chemical interaction. The density functional theory (DFT) calculations reveal that the polypyrrole could trap lithium polysulfides through stronger bonding energy. In addition, the deflation of sulfur/graphene hydrogel during the vapor phase deposition process enhances the contact of sulfur with matrixes, resulting in high sulfur utilization and good rate capability. As a result, the synthesized polypyrrole coated sulfur/graphene aerogel composite delivers a specific discharge capacity of 1167 mAh g⁻¹ and 409.1 mAh g⁻¹ at 0.2 C and 5 C respectively. The capacity can maintain at 698 mAh g⁻¹ at 0.5 C after 500 cycles, showing an ultra-slow decay rate of 0.03% per cycle.

Keywords: polypyrrole, strong chemical interaction, long-term stability, Li-S batteries

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5974 The Aspect of the Digital Formation in the Solar Community as One Prototype to Find the Algorithmic Sustainable Conditions in the Global Environment

Authors: Kunihisa Kakumoto

Abstract:

Purpose: The global environmental problem is now raised in the global dimension. The sprawl phenomenon over the natural limitation is to be made a forecast beforehand in an algorithmic way so that the condition of our social life can hopefully be protected under the natural limitation. The sustainable condition in the globe is now to be found to keep the balance between the capacity of nature and the possibility of our social lives. The amount of water on the earth is limited. Therefore, on the reason, sustainable conditions are strongly dependent on the capacity of water. The amount of water can be considered in relation to the area of the green planting because a certain volume of the water can be obtained in the forest, where the green planting can be preserved. We can find the sustainable conditions of the water in relation to the green planting area. The reduction of CO₂ by green planting is also possible. Possible Measure and the Methods: Until now, by the opportunity of many international conferences, the concept of the solar community as one prototype has been introduced by technical papers. The algorithmic trial calculation on the basic concept of the solar community can be taken into consideration. The concept of the solar community is based on the collected data of the solar model house. According to the algorithmic results of the prototype, the simulation work in the globe can be performed as the algorithmic conversion results. This algorithmic study can be simulated by the amount of water, also in relation to the green planting area. Additionally, the submission of CO₂ in the solar community and the reduction of CO₂ by green planting can be calculated. On the base of these calculations in the solar community, the sustainable conditions on the globe can be simulated as the conversion results in an algorithmic way. The digital formation in the solar community can also be taken into consideration by this opportunity. Conclusion: For the finding of sustainable conditions around the globe, the solar community as one prototype has been taken into consideration. The role of the water is very important because the capacity of the water supply is very limited. But, at present, the cycle of the social community is not composed by the point of the natural mechanism. The simulative calculation of this study can be shown by the limitation of the total water supply. According to this process, the total capacity of the water supply and the capable residential number of the population and the areas can be taken into consideration by the algorithmic calculation. For keeping enough water, the green planting areas are very important. The planting area is also very important to keep the balance of CO₂. The simulative calculation can be performed by the relation between the submission and the reduction of CO₂ in the solar community. For the finding of this total balance and the sustainable conditions, the green planting area and the total amount of water can be recognized by the algorithmic simulative calculation. The study for the finding of sustainable conditions can be performed by the simulative calculations on the algorithmic model in the solar community as one prototype. The example of one prototype can be in balance. The activity of the social life must be in the capacity of the natural mechanism. The capable capacity of the natural environment in our world is very limited.

Keywords: the solar community, the sustainable condition, the natural limitation, the algorithmic calculation

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5973 A Performance Study of Fixed, Single-Axis and Dual-Axis Photovoltaic Systems in Kuwait

Authors: A. Al-Rashidi, A. El-Hamalawi

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In this paper, a performance study was conducted to investigate single and dual-axis PV systems to generate electricity in five different sites in Kuwait. Relevant data were obtained by using two sources for validation purposes. A commercial software, PVsyst, was used to analyse the data, such as metrological data and other input parameters, and compute the performance parameters such as capacity factor (CF) and final yield (YF). The results indicated that single and dual-axis PV systems would be very beneficial to electricity generation in Kuwait as an alternative source to conventional power plants, especially with the increased demand over time. The ranges were also found to be competitive in comparison to leading countries using similar systems. A significant increase in CF and YF values around 24% and 28.8% was achieved related to the use of single and dual systems, respectively.

Keywords: single-axis and dual-axis photovoltaic systems, capacity factor, final yield, Kuwait

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5972 Systemic Functional Linguistics in the Rhetorical Strategies of Persuasion: A Longitudinal Study of Transitivity and Ergativity in the Rhetoric of Saras’ Sustainability Reports

Authors: Antonio Piga

Abstract:

This study explores the correlation between Systemic Functional Linguistics (SFL) and Critical Discourse Analysis (CDA) as tools for analysing the evolution of rhetoric in the communicative strategies adopted in a company’s Reports on social and environmental responsibility. In more specific terms, transitivity and ergativity- concepts from Systemic Functional Linguistics (SFL) - through the lenses of CDA, are employed as a theoretical means for the analysis of a longitudinal study in the communicative strategies employed by Saras SpA pre- and during the Covid-19 pandemic crisis. Saras is an Italian joint-stock company operating in oil refining and power generation. The qualitative and quantitative linguistic analysis carried out through the use of Sketch Engine software aims to identify and explain how rhetoric - and ideology - is constructed and presented through language use in Saras SpA Sustainability Reports. Specific focus is given to communication strategies to local and global communities and stakeholders in the years immediately before and during the Covid-19 pandemic. The rationale behind the study lies in the fact that 2020 and 2021 have been among the most difficult years since the end of World War II. Lives were abruptly turned upside down by the pandemic, which had grave negative effects on people’s health and on the economy. The result has been a threefold crisis involving health, the economy and social tension, with the refining sector being one of the hardest hit, since the oil refining industry was one of the most affected industries due to the general reduction in mobility and oil consumption brought about by the virus-fighting measures. Emphasis is placed on the construction of rhetorical strategies pre- and during the pandemic crisis using the representational process of transitivity and ergativity (SFL), thus revealing the close relationship between the use language in terms of Social Actors and semantic roles of syntactic transformation on the one hand, and ideological assumptions on the other. The results show that linguistic decisions regarding transitivity and ergativity choices play a crucial role in how effective writing achieves its rhetorical objectives in terms of spreading and maintaining dominant and implicit ideologies and underlying persuasive actions, and that some ideological motivation is perpetuated – if not actually overtly or subtly strengthened - in social-environmental Reports issued in the midst of the Covid-19 pandemic crisis.

Keywords: systemic functional linguistics, sustainability, critical discourse analysis, transitivity, ergativity

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5971 Prediction of the Regioselectivity of 1,3-Dipolar Cycloaddition Reactions of Nitrile Oxides with 2(5H)-Furanones Using Recent Theoretical Reactivity Indices

Authors: Imad Eddine Charif, Wafaa Benchouk, Sidi Mohamed Mekelleche

Abstract:

The regioselectivity of a series of 16 1,3-dipolar cycloaddition reactions of nitrile oxides with 2(5H)-furanones has been analysed by means of global and local electrophilic and nucleophilic reactivity indices using density functional theory at the B3LYP level together with the 6-31G(d) basis set. The local electrophilicity and nucleophilicity indices, based on Fukui and Parr functions, have been calculated for the terminal sites, namely the C1 and O3 atoms of the 1,3-dipole and the C4 and C5 atoms of the dipolarophile. These local indices were calculated using both Mulliken and natural charges and spin densities. The results obtained show that the C5 atom of the 2(5H)-furanones is the most electrophilic site whereas the O3 atom of the nitrile oxides is the most nucleophilic centre. It turns out that the experimental regioselectivity is correctly reproduced, indicating that both Fukui- and Parr-based indices are efficient tools for the prediction of the regiochemistry of the studied reactions and could be used for the prediction of newly designed reactions of the same kind.

Keywords: 1, 3-dipolar cycloaddition, density functional theory, nitrile oxides, regioselectivity, reactivity indices

Procedia PDF Downloads 166