Search results for: BIM application

Authors: Peter M. Schneider, Batyr Garlyyev, Sebastian A. Watzele, Aliaksandr S. Bandarenka

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Functional nanostructures such as nanoparticles are a promising class of materials for energy applications due to their unique properties. Bottom-up synthetic routes for nanostructured materials often involve multiple synthesis steps and the use of surfactants, reducing agents, or stabilizers. This results in complex and extensive synthesis protocols. In recent years, a novel top-down synthesis approach to form metal nanoparticles has been established, in which bulk metal wires are immersed in an electrolyte (primarily alkali earth metal based) and subsequently subjected to a high alternating potential. This leads to the generation of nanoparticles dispersed in the electrolyte. The main advantage of this facile top-down approach is that there are no reducing agents, surfactants, or precursor solutions. The complete synthesis can be performed in one pot involving one main step with consequent washing and drying of the nanoparticles. More recent studies investigated the effect of synthesis parameters such as potential amplitude, frequency, electrolyte composition, and concentration on the size and shape of the nanoparticles. Here, we investigate the electrochemical erosion of various metal wires such as Ti, Pt, Pd, and Sn in various electrolyte compositions via this facile top-down technique and its experimental optimization to successfully synthesize nanostructured materials for various energy applications. As an example, for Pt and Pd, homogeneously distributed nanoparticles on carbon support can be obtained. These materials can be used as electrocatalyst materials for the oxygen reduction reaction (ORR) and hydrogen evolution reaction (HER), respectively. In comparison, the top-down erosion of Sn wires leads to the formation of nanoparticles, which have great potential as oxygen evolution reaction (OER) support materials. The application of the technique on Ti wires surprisingly leads to the formation of nanowires, which show a high surface area and demonstrate great potential as an alternative support material to carbon.

Keywords: ORR, electrochemistry, electrocatalyst, synthesis

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Authors: Yuan Long, Fabrizio Ceschin, David Harrison

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Environmental sustainability is under the threat of excessive single-use plastic packaging waste, and current waste management fails to address this issue. Therefore, it has led to a reidentification of the alternative, which can curb the packaging waste without reducing social needs. Reusable packaging represents a circular approach to close the loop of consumption in which packaging can stay longer in the system to satisfy social needs. However, the implementation of reusable packaging is fragmented and lacks systematic approaches. The product-service system (PSS) is widely regarded as a sustainable business model innovation for embracing circular consumption. As a result, applying PSS to reusable packaging solutions will be promising to address the packaging waste issue. This paper aims at filling the knowledge gap relating to apply PSS to reusable packaging solutions and provide a strategic design tool that could support packaging professionals to design reusable packaging solutions. The methodology of this paper is case studies and workshops to provide a design tool. The respondents are packaging professionals who are packaging consultants, NGO professionals, and entrepreneurs. 57 cases collected show that 15 archetypal models operate in the market. Subsequently, a polarity diagram is developed to embrace those 15 archetypal models, and a total number of 24 experts were invited for the workshop to evaluate the design tool. This research finally provides a strategic design tool to support packaging professionals to design reusable packaging solutions. The application of the tool is to support the understanding of the reusable packaging solutions, analyzing the markets, identifying new opportunities, and generate new business models. The implication of this research is to provide insights for academics and businesses in terms of tackling single-use packaging waste and build a foundation for further development of the reusable packaging solution tool.

Keywords: environmental sustainability, product-service system, reusable packaging, design tool

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Authors: Safieh Javadinejad

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In order to make well-informed decisions respecting long-term system planning, resource managers and policy creators necessitate to comprehend the interconnections among energy and water utilization and manufacture—and also the energy-water nexus. Planning and assessment issues contain the enhancement of strategies for declining the water and energy system’s vulnerabilities to climate alteration with also emissions of decreasing greenhouse gas. In order to deliver beneficial decision support for climate adjustment policy and planning, understanding the regionally-specific features of the energy-water nexus, and the history-future of the water and energy source systems serving is essential. It will be helpful for decision makers understand the nature of current water-energy system conditions and capacity for adaptation plans for future. This research shows an integrated hydrology/energy modeling platform which is able to extend water-energy examines based on a detailed illustration of local circumstances. The modeling links the Water Evaluation and Planning (WEAP) and the Long Range Energy Alternatives Planning (LEAP) system to create full picture of water-energy processes. This will allow water managers and policy-decision makers to simply understand links between energy system improvements and hydrological processing and realize how future climate change will effect on water-energy systems. The Zayandeh Rud river basin in Iran is selected as a case study to show the results and application of the analysis. This region is known as an area with large integration of both the electric power and water sectors. The linkages between water, energy and climate change and possible adaptation strategies are described along with early insights from applications of the integration modeling system.

Keywords: climate impacts, hydrology, water systems, adaptation planning, electricity, integrated modeling

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Authors: Rui He, Seung-Eun Baik, Min-Jae Lee, Myong-Hoon Lee

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The polarizer is one of the most essential optical elements in LCDs. Currently, the most widely used polarizers for LCD is the derivatives of the H-sheet polarizer. There is a need for coatable polarizers which are much thinner and more stable than H-sheet polarizers. One possible approach to obtain thin, stable, and coatable polarizers is based on the use of highly ordered guest-host system. In our research, we aimed to fabricate coatable polarizer based on highly ordered liquid crystalline monomer and dichroic dye ‘guest-host’ system, in which the anisotropic absorption of light could be achieved by aligning a dichroic dye (guest) in the cooperative motion of the ordered liquid crystal (host) molecules. Firstly, we designed and synthesized a new reactive liquid crystalline monomer containing polymerizable acrylate groups as the ‘host’ material. The structure was confirmed by 1H-NMR and IR spectroscopy. The liquid crystalline behavior was studied by differential scanning calorimetry (DSC) and polarized optical microscopy (POM). It was confirmed that the monomers possess highly ordered smectic phase at relatively low temperature. Then, the photocurable ‘guest-host’ system was prepared by mixing the liquid crystalline monomer, dichroic dye and photoinitiator. Coatable polarizers were fabricated by spin-coating above mixture on a substrate with alignment layer. The in-situ photopolymerization was carried out at room temperature by irradiating UV light, resulting in the formation of crosslinked structure that stabilized the aligned dichroic dye molecules. Finally, the dichroic ratio (DR), order parameter (S) and polarization efficiency (PE) were determined by polarized UV/Vis spectroscopy. We prepared the coatable polarizers by using different type of dichroic dyes to meet the requirement of display application. The results reveal that the coatable polarizers at a thickness of 8μm exhibited DR=12~17 and relatively high PE (>96%) with the highest PE=99.3%, which possess potential for the LCD or flexible display applications.

Keywords: coatable polarizer, display, guest-host, liquid crystal

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Authors: Carla Pérez-Chirinos Buxadé, Bruno Fernández-Valdés, Mónica Morral-Yepes, Sílvia Tuyà Viñas, Josep Maria Padullés Riu, Gerard Moras Feliu

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There is a long way to explore all the possible applications inertial measurement units (IMUs) have in the sports field. The aim of this study was to evaluate the validity of a new application on the use of these wearable sensors, specifically it was to evaluate a magnet-based timing system (M-BTS) for timing gate-to-gate in an alpine ski slalom using the magnetometer embedded in an IMU. This was a validation study. The criterion validity of time measured by the M-BTS was assessed using the 95% error range against actual time obtained from photocells. The experiment was carried out with first-and second-year junior skiers performing a ski slalom on a ski training slope. Eight alpine skiers (17.4 ± 0.8 years, 176.4 ± 4.9 cm, 67.7 ± 2.0 kg, 128.8 ± 26.6 slalom FIS-Points) participated in the study. An IMU device was attached to the skier’s lower back. Skiers performed a 40-gate slalom from which four gates were assessed. The M-BTS consisted of placing four bar magnets buried into the snow surface on the inner side of each gate’s turning pole; the magnetometer built into the IMU detected the peak-shaped magnetic field when passing near the magnets at a certain speed. Four magnetic peaks were detected. The time compressed between peaks was calculated. Three inter-gate times were obtained for each system: photocells and M-BTS. The total time was defined as the time sum of the inter-gate times. The 95% error interval for the total time was 0.050 s for the ski slalom. The M-BTS is valid for timing gate-to-gate in an alpine ski slalom. Inter-gate times can provide additional data for analyzing a skier’s performance, such as asymmetries between left and right foot.

Keywords: gate crossing time, inertial measurement unit, timing system, wearable sensor

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Authors: Chitra Rajagopal, Indra Deo Kumar, Ruchi Joshi, Binoy Bhargavan

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Role of fighter planes in modern network centric military warfare scenarios has changed significantly in the recent past. New generation fighter planes have multirole capability of engaging both air and ground targets with high precision. Multirole aircraft undertakes missions such as Air to Air combat, Air defense, Air to Surface role (including Air interdiction, Close air support, Maritime attack, Suppression and Destruction of enemy air defense), Reconnaissance, Electronic warfare missions, etc. Designers have primarily focused on development of technologies to enhance the combat performance of the fighter planes and very little attention is given to human factor aspects of technologies. Unique physical and psychological challenges are imposed on the pilots to meet operational requirements during these missions. Newly evolved technologies have enhanced aircraft performance in terms of its speed, firepower, stealth, electronic warfare, situational awareness, and vulnerability reduction capabilities. This paper highlights the impact of emerging technologies on human factors for various military operations and missions. Technologies such as ‘cooperative knowledge-based systems’ to aid pilot’s decision making in military conflict scenarios as well as simulation technologies to enhance human performance is also studied as a part of research work. Current and emerging pilot protection technologies and systems which form part of the integrated life support systems in new generation fighter planes is discussed. System safety analysis application to quantify the human reliability in military operations is also studied.

Keywords: combat effectiveness, emerging technologies, human factors, systems safety analysis

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Authors: Hannah K. M. Tang, Muhammad Ateeq, Mark J. Lake, Badr Abdullah, Frederic A. Bezombes

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There is little research applying virtual reality (VR) to the treatment of musculoskeletal injury in athletes. This is despite their prevalence, and the implications for physical and psychological health. Nevertheless, developments of wireless VR headsets better facilitate dynamic movement in VR environments (VREs), and more research is expected in this emerging field. This systematic review identified publications that used VR interventions for the analysis or treatment of lower-limb musculoskeletal injury of athletes. It established a search protocol, and through narrative discussion, identified existing trends. Database searches encompassed four term sets: 1) VR systems; 2) musculoskeletal injuries; 3) sporting population; 4) movement outcome analysis. Overall, a total of 126 publications were identified through database searching, and twelve were included in the final analysis and discussion. Many of the studies were pilot and proof of concept work. Seven of the twelve publications were observational studies. However, this may provide preliminary data from which clinical trials will branch. If specified, the focus of the literature was very narrow, with very similar population demographics and injuries. The trends in the literature findings emphasised the role of VR and attentional focus, the strategic manipulation of movement outcomes, and the transfer of skill to the real-world. Causal inferences may have been undermined by flaws, as most studies were limited by the practicality of conducting a two-factor clinical-VR-based study. In conclusion, by assessing the exploratory studies, and combining this with the use of numerous developments, techniques, and tools, a novel application could be established to utilise VR with dynamic movement, for the effective treatment of specific musculoskeletal injuries of athletes.

Keywords: athletes, lower-limb musculoskeletal injury, rehabilitation, return-to-sport, virtual reality

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Authors: Irina Bondarenko, Olga Vandina

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The theory of evolutionary economics is the basis for preparation and application of methods forming the stock market infrastructure development concept. The authors believe that the basis for the process of formation and development of the stock market model infrastructure in Russia is the theory of large systems. This theory considers the financial market infrastructure as a whole on the basis of macroeconomic approach with the further definition of its aims and objectives. Evaluation of the prospects for interaction of securities market institutions will enable identifying the problems associated with the development of this system. The interaction of elements of the stock market infrastructure allows to reduce the costs and time of transactions, thereby freeing up resources of market participants for more efficient operation. Thus, methodology of the transaction analysis allows to determine the financial infrastructure as a set of specialized institutions that form a modern quasi-stable system. The financial infrastructure, based on international standards, should include trading systems, regulatory and supervisory bodies, rating agencies, settlement, clearing and depository organizations. Distribution of financial assets, reducing the magnitude of transaction costs, increased transparency of the market are promising tasks in the solution for questions of services level and quality increase provided by institutions of the securities market financial infrastructure. In order to improve the efficiency of the regulatory system, it is necessary to provide "standards" for all market participants. The development of a clear regulation for the barrier to the stock market entry and exit, provision of conditions for the development and implementation of new laws regulating the activities of participants in the securities market, as well as formulation of proposals aimed at minimizing risks and costs, will enable the achievement of positive results. The latter will be manifested in increasing the level of market participant security and, accordingly, the attractiveness of this market for investors and issuers.

Keywords: institutional infrastructure, financial assets, regulatory system, stock market, transparency of the market

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Authors: Muhammad Hardyan Prastyanto, Aisah Azhari Marwangi, Yulinda Rizky Pratiwi

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Globalization has become a driving force for the current technological developments. The presence of the Virtual Space provides opportunities for people to self-actualization through access to a wider world, quickly and easily. Cities that are part of the existence of life, witness the history of civilization over time, also has been the major object to upgrading on technological sector. A smart city is one where the government and citizenry are using the best available means, including ICT, to achieve their shared goals. This often includes economic development, environmental sustainability, and improved quality of life for citizens. Thus theory is the basis for research of this study. This study aimed to know the implementation of the Urban Retrofitting at Malioboro area based on Information and Communication Technologies. The method of this study is by reviewing the effectiveness of the E-commerce uses as a major system to identification the Malioboro Smart Central Business District. By using a significance level of 5 %, it can be concluded that addresses have a significant influence on the ratings obtained, namely regarding the location of the hotel establishment. But despite the use of the website does not have a significant influence on the rating of the hotel, using the website still has influence significantly on the rating, because the p -value (Sig.) of the variable website is not so much different from the significance level determined by the researcher. In the interpretation, if a hotel is located on the Pasar Kembang streets and not to use the website, so the hotel is likely to have a rating of the constant value which is 3.183. However, if a hotel located on the Sosrowijayan streets, so the hotel rating will be increased by 0,302. Then if a hotel has been using a website, so the hotel rating will increase by 0,264. It is possible to conclude the effectiveness of ICT’s (Website) uses and location to identification the urban retrofitting through increasing of building rating in Malioboro Central Business District.

Keywords: urban retrofitting, e-commerce, information and communication technology, statistic regression, SCBD, Malioboro

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Authors: Tarek Litim, Ouahiba Taamallah

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Burnishing is a mechanical surface treatment that combines several beneficial effects on the two steel grades studied. The application of burnishing to the ball or to the tip favors a better roughness compared to turning. In addition, it allows the consolidation of the surface layers through work hardening phenomena. The optimal effects are closely related to the treatment parameters and the active part of the device. With an improvement of 78% on the roughness, burnishing can be defined as a finishing operation in the machining range. With a 44% gain in consolidation rate, this treatment is an effective process for material consolidation. These effects are affected by several factors. The factors V, f, P, r, and i have the most significant effects on both roughness and hardness. Ball or tip burnishing leads to the consolidation of the surface layers of both grades 100C6 and 16NC6 steels by work hardening. For each steel grade and its mechanical treatment, the rational tensile curve has been drawn. Lüdwick's law is used to better plot the work hardening curve. For both grades, a material hardening law is established. For 100C6 steel, these results show a work hardening coefficient and a consolidation rate of 0.513 and 44, respectively, compared to the surface layers processed by turning. When 16NC6 steel is processed, the work hardening coefficient is about 0.29. Hardness tests characterize well the burnished depth. The layer affected by work hardening can reach up to 0.4 mm. Simulation of the tests is of great importance to provide the details at the local scale of the material. Conventional tensile curves provide a satisfactory indication of the toughness of 100C6 and 16NC6 materials. A simulation of the tensile curves revealed good agreement between the experimental and simulation results for both steels.

Keywords: 100C6 steel, 16NC6 steel, burnishing, work hardening, roughness, hardness

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Authors: Ana Carolina Lima, Carlos Sérgio Agostinho, Amadeu M. V. M. Soares, Kieran A. Monaghan

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Neotropical freshwaters host some of the most biodiverse ecosystems in the world and are among the most threatened by habitat alterations. The high number of species and lack of basic ecological knowledge provides a major obstacle to understanding the effects of environmental change. We assessed the impact of dam closure on the fish communities of a neotropical river by applying simple descriptions of community organizations: Species Abundance Distribution (SAD) and Abundance Biomass Comparison (ABC) curves. Fish data were collected during three distinct time periods (one year before, one year after and five years after closure), at eight sites located downstream of the dam, in the reservoir and reservoir transition zone and upstream of the regulated flow. Dam closure was associated with changes in the structural and functional organization of fish communities at all sites. Species richness tended to increase immediately after dam closure while evenness decreased. Changes in taxonomic structure were accompanied by a change in the distribution of biomass with the proportionate contribution by smaller individuals significantly increased relative to larger individuals. Five years on, richness had fallen to below pre-closure levels at all sites, while the comparative stability of the transformed habitats was reflected by biomass-abundance distribution patterns that approximated pre-disturbance ratios. Despite initial generality, respective sites demonstrated distinct ecological responses that were related to the environmental characteristics of their transformed habitats. This simplistic analysis provides a sensitive and informative assessment of ecological conditions that highlights the impact to ecosystem process and ecological networks and has particular value in regions where detailed ecological knowledge precludes the application of traditional bioassessment methods.

Keywords: ABC curves, SADs, biodiversity, damming, tropical fish

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Authors: Adesomoju O. A., E. A. Onemolease, G. O. Igene

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The study analyzed the determinants of food insecurity among smallholder farming households in the Southwestern part of Nigeria with Ondo and Osun States in focus. Multi-stage sampling procedures were employed to gather data from 389 farming households (194 from Ondo State and 195 from Osun State) spread across 4 agricultural zones, 8 local governments, and 24 communities. The data was analyzed using descriptive statistics, Ordinal regression, and Friedman test. Results revealed the average age of the respondents was 47 years with majority being male 63.75% and married 82.26% and having an household size of 6. Most household heads were educated (94.09%), engaged in farming for about 19 years, and do not belong to cooperatives (73.26%). Respondents derived income from both farming and non-farm activities with the average farm income being N216,066.8/annum and non-farm income being about N360,000/annum. Multiple technologies were adopted by respondents such as application of herbicides (77.63%), pesticides (73.26%) and fertilizers (66.58%). Using the FANTA Cornel model, food insecurity was prevalent in the study area with the majority (61.44%) of the households being severely food insecure, and 35.73% being moderately food insecure. In comparison, 1.80% and 1.03% were food-secured and mildly food insecure. The most significant constraints to food security among the farming households were the inability to access credit (mean rank = 8.78), poor storage infrastructure (8.57), inadequate capital (8.56), and high cost of farm chemicals (8.35). Significant factors related to food insecurity among the farming households were age (b = -0.059), education (b = -0.376), family size (b = 0.197), adoption of technology (b = -0.198), farm income (b = -0.335), association membership (b = -0.999), engagement in non-farm activities (b = -1.538), and access to credit (b = -0.853). Linking farmers' groups to credit institutions and input suppliers was proposed.

Keywords: food insecurity, FANTA Cornel, Ondo, Osun, Nigeria, Southwest, Livelihood

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Authors: Ruby Jean Hornsby

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In our rapidly advancing techno-moral world, human-robot relationships are increasingly becoming a part of intimate human life. Indeed, social robots - that is, autonomous or semi-autonomous embodied artificial agents that generally possess human or animal-like qualities (such as responding to environmental stimuli, communicating, learning, performing human tasks, and making autonomous decisions) - have been designed to function as human friends. In light of such advances, immediate philosophical scrutiny is imperative in order to examine the extent to which human-robot interactions constitute genuine friendship and therefore contribute towards the good human life. Aristotle's conception of friendship is philosophically illuminating and sufficiently broad in scope to guide such analysis. On his account, it is necessary (though not sufficient) that for a friendship to exist between two agents - A and B - both agents must have a mutual love for one another. Aristotle claims that A loves B if: Condition 1: A desires those apparent good (qua pleasant, useful, or virtuous) properties attributable to B, and Condition 2: A has goodwill (wishes what is best) for B. This paper argues that human-robot interaction can (and does) successfully meet both conditions; as such, it demonstrates that robots and humans can reciprocally love one another. It will argue for this position by first justifying the claim that a human can desire apparent good features attributable to a robot (i.e., by taking them to be pleasant and/or useful) and outlining how it is that a human can wish a robot well in light of that robot's (quasi-) interests. Next, the paper will argue that a robot can (quasi-)desire certain properties that are attributable to a human before elucidating how it is possible for a robot to act in the interests of a human. Accordingly, this paper will conclude that it is already the case that humans can formulate relationships with robots that involve reciprocated love. This is significant because it suggests that social robots are candidates for human friendship and can therefore contribute toward flourishing human futures.

Keywords: ancient philosophy, friendship, inter-disciplinary applied ethics, love, social robotics

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Authors: Bouhenni Mohamed Saif El Islam

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In the recent years, the dry reforming of methane has received considerable attention from an environmental view point because it consumes and eliminates two gases (CH4 and CO2) responsible for global warming by greenhouse effect. Many catalysts containing noble metal (Rh, Ru, Pd, Pt and Ir) or transition metal (Ni, Co and Fe) have been reported to be active in this reaction. Compared to noble metals, Ni-materials are cheap but very easily deactivated by coking. Ni-based mixed oxides structurally well-defined like perovskites and spinels are being studied because they possibly make solid solutions and allow to vary the composition and thus the performances properties. In this work, nano-sized nickel ferrite oxides are synthesized using three different methods: Co-precipitation (CP), hydrothermal (HT) and sol gel (SG) methods and characterized by XRD, Raman, XPS, BET, TPR, SEM-EDX and TEM-EDX. XRD patterns of all synthesized oxides showed the presence of NiFe2O4 spinel, confirmed by Raman spectroscopy. Hematite was present only in CP sample. Depending on the synthesis method, the surface area, particle size, as well as the surface Ni/Fe atomic ratio (XPS) and the behavior upon reduction varied. The materials were tested in methane dry reforming with CO2 at 1 atm and 650-800 °C. The catalytic activity of the spinel samples was not very high (XCH4 = 5-20 mol% and XCO2 = 25-40 mol %) when no pre-reduction step was carried out. A significant contribution of RWGS explained the low values of H2/CO ratio obtained. The reoxidation step of the catalyst carried out after reaction showed little amounts of coke deposition. The reducing pretreatment was particularly efficient in the case of SG (XCH4 = 80 mol% and XCO2 = 92 mol%, at 800 °C), with H2/CO > 1. In conclusion, the influence of preparation was strong for most samples and the catalytic behavior could be interpreted by considering the distribution of cations among octahedral (Oh) and tetrahedral (Td) sites as in (Ni2+1-xFe3+x)Td (Ni2+xFe3+2-x)OhO2-4 influenced the reducibility of materials and thus their catalytic performance.

Keywords: NiFe2O4, dry reforming of methane, spinel oxide, XCO2

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Authors: Alonggot Limcharoen, Jintana Wannarat, Vorawat Panich

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This study aims to investigate the balancing of the number of operators (Line Balancing technique) in the production line of hard disk drive components in order to increase efficiency. At present, the trend of using hard disk drives has continuously declined leading to limits in a company’s revenue potential. It is important to improve and develop the production process to create market share and to have the ability to compete with competitors with a higher value and quality. Therefore, an effective tool is needed to support such matters. In this research, the Arena program was applied to analyze the results both before and after the improvement. Finally, the precedent was used before proceeding with the real process. There were 14 work stations with 35 operators altogether in the RA production process where this study was conducted. In the actual process, the average production time was 84.03 seconds per product piece (by timing 30 times in each work station) along with a rating assessment by implementing the Westinghouse principles. This process showed that the rating was 123% underlying an assumption of 5% allowance time. Consequently, the standard time was 108.53 seconds per piece. The Takt time was calculated from customer needs divided by working duration in one day; 3.66 seconds per piece. Of these, the proper number of operators was 30 people. That meant five operators should be eliminated in order to increase the production process. After that, a production model was created from the actual process by using the Arena program to confirm model reliability; the outputs from imitation were compared with the original (actual process) and this comparison indicated that the same output meaning was reliable. Then, worker numbers and their job responsibilities were remodeled into the Arena program. Lastly, the efficiency of production process enhanced from 70.82% to 82.63% according to the target.

Keywords: hard disk drive, line balancing, ECRS, simulation, arena program

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Authors: Jamil Hijazi, Stirling Howieson

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Reducing energy consumption and CO₂ emissions are probably the greatest challenge now facing mankind. From considerations surrounding global warming and CO₂ production, it has to be recognized that oil is a finite resource and the KSA like many other oil-rich countries will have to start to consider a horizon where hydro-carbons are not the dominant energy resource. The employment of hybrid ground-cooling pipes in combination with the black body solar collection and radiant night cooling systems may have the potential to displace a significant proportion of oil currently used to run conventional air conditioning plant. This paper presents an investigation into the viability of such hybrid systems with the specific aim of reducing cooling load and carbon emissions while providing all year-round thermal comfort in a typical Saudi Arabian urban housing block. Soil temperatures were measured in the city of Jeddah. A parametric study then was carried out by computational simulation software (DesignBuilder) that utilized the field measurements and predicted the cooling energy consumption of both a base case and an ideal scenario (typical block retro-fitted with insulation, solar shading, ground pipes integrated with hypocaust floor slabs/stack ventilation and radiant cooling pipes embed in floor). Initial simulation results suggest that careful ‘ecological design’ combined with hybrid radiant and ground pipe cooling techniques can displace air conditioning systems, producing significant cost and carbon savings (both capital and running) without appreciable deprivation of amenity.

Keywords: cooling load, energy efficiency, ground pipe cooling, hybrid cooling strategy, hydronic radiant systems, low carbon emission, passive designs, thermal comfort

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Authors: Avinash Vellore Sunder, Shikha Shah, Pramod P. Wangikar

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The enzymatic conversion of nitriles to carboxylic acids by nitrilases has gained significance in the green synthesis of several pharmaceutical precursors and fine chemicals. While nitrilases have been characterized from different sources, the industrial application requires the identification of nitrilases that possess higher substrate tolerance, wider specificity and better thermostability, along with the development of an efficient bioprocess for producing large amounts of nitrilase. To produce large amounts of nitrilase, we developed a fed-batch fermentation process on defined media for the high cell density cultivation of E. coli cells expressing the well-studied nitrilase from Alcaligenes fecalis. A DO-stat feeding approach was employed combined with an optimized post-induction strategy to achieve nitrilase titer of 2.5*105 U/l and 78 g/l dry cell weight. We also identified 16 novel nitrilase sequences from genome mining and analysis of substrate binding residues. The nitrilases were expressed in E. coli and their biocatalytic potential was evaluated on a panel of 22 industrially relevant nitrile substrates using high-throughput screening and HPLC analysis. Nine nitrilases were identified to exhibit high activity on structurally diverse nitriles including aliphatic and aromatic dinitriles, heterocyclic, -hydroxy and -keto nitriles. With fed-batch biotransformation, whole-cell Zobelia galactanivorans nitrilase achieved yields of 2.4 M nicotinic acid and 1.8 M isonicotinic acid from 3-cyanopyridine and 4-cyanopyridine respectively within 5 h, while Cupravidus necator nitrilase enantioselectively converted 740 mM mandelonitrile to (R)–mandelic acid. The nitrilase from Achromobacter insolitus could hydrolyze 542 mM iminodiacetonitrile in 1 h. The availability of highly active nitrilases along with bioprocesses for enzyme production expands the toolbox for industrial biocatalysis.

Keywords: biocatalysis, isonicotinic acid, iminodiacetic acid, mandelic acid, nitrilase

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Authors: Faisal A. Salih

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Vinpocetine (Vin) is an ethyl ester of apovincamic acid and is a semisynthetic derivative of vincamine, an alkaloid from plants of the genus Periwinkle (plant) vinca minor. It was found that this compound stimulates cerebral metabolism: it increases the uptake of glucose and oxygen, as well as the consumption of these substances by the brain tissue. Vinpocetine enhances the flow of blood in the brain and has a vasodilating, antihypertensive, and antiplatelet effect. Vinpocetine seems to improve the human ability to acquire new memories and restore memories that have been lost. This drug has been clinically used for the treatment of cerebrovascular disorders such as stroke and dementia memory disorders, as well as in ophthalmology and otorhinolaryngology. It has no side effects, and no toxicity has been reported when using vinpocetine for a long time. For the quantitative determination of Vin in dosage forms, the HPLC methods are generally used. A promising alternative is potentiometry with Vin- selective electrode, which does not require expensive equipment and materials. Another advantage of the potentiometric method is that the pills and solutions for injections can be used directly without separation from matrix components, which reduces both analysis time and cost. In this study, it was found that the choice of a good plasticizer an electrode with the following membrane composition: PVC (32.8 wt.%), ortho-nitrophenyl octyl ether (66.6 wt.%), tetrakis-4-chlorophenyl borate (0.6 wt.%) exhibits excellent analytical performance: lower detection limit (LDL) 1.2•10⁻⁷ M, linear response range (LRR) 1∙10⁻³–3.9∙10⁻⁶ M, the slope of the electrode function 56.2±0.2 mV/decade). Vin masses per average tablet weight determined by direct potentiometry (DP) and potentiometric titration (PT) methods for the two different sets of 10 tablets were (100.35±0.2–100.36±0.1) mg for two sets of blister packs. The mass fraction of Vin in individual tablets, determined using DP, was (9.87 ± 0.02–10.16 ±0.02) mg, while the RSD was (0.13–0.35%). The procedure has very good reproducibility, and excellent compliance with the declared amounts was observed.

Keywords: vinpocetine, potentiometry, ion selective electrode, pharmaceutical analysis

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Authors: Hatem I. Mokhtar, Randa A. Abd-El-Salam, Ghada M. Hadad

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An improved nano-composite of self-doped polyaniline nanofibers and silica-coated magnetite nanoparticles were prepared and evaluated for suitability to magnetic dispersive micro solid-phase extraction. The work focused on optimization of the composite capacity to extract four fluoroquinolones (FQs) antibiotics, ciprofloxacin, enrofloxacin, danofloxacin, and difloxacin from water and improvement of composite stability towards acid and atmospheric degradation. Self-doped polyaniline nanofibers were prepared by oxidative co-polymerization of aniline with anthranilic acid. Magnetite nanopariticles were prepared by alkaline co-precipitation and coated with silica by silicate hydrolysis on magnetite nanoparticles surface at pH 6.5. The composite was formed by self-assembly by mixing self-doped polyaniline nanofibers with silica-coated magnetite nanoparticles dispersions in ethanol. The composite structure was confirmed by transmission electron microscopy (TEM). Self-doped polyaniline nanofibers and magnetite chemical structures were confirmed by FT-IR while silica coating of the magnetite was confirmed by Energy Dispersion X-ray Spectroscopy (EDS). Improved stability of the composite magnetic component was evidenced by resistance to degrade in 2N HCl solution. The adsorption capacity of self-doped polyaniline nanofibers based composite was higher than previously reported corresponding composite prepared from polyaniline nanofibers instead of self-doped polyaniline nanofibers. Adsorption-pH profile for the studied FQs on the prepared composite revealed that the best pH for adsorption was in range of 6.5 to 7. Best extraction recovery values were obtained at pH 7 using phosphate buffer. The best solvent for FQs desorption was found to be 0.1N HCl in methanol:water (8:2; v/v) mixture. 20 mL of Spiked water sample with studied FQs were preconcentrated using 4.8 mg of composite and resulting extracts were analysed by HPLC-UV method. The prepared composite represented a suitable adsorbent phase for magnetic dispersive micro-solid phase application.

Keywords: fluoroquinolones, magnetic dispersive micro extraction, nano-composite, self-doped polyaniline nanofibers

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Authors: Oluwaseun K. Oyebode, Josiah A. Adeyemo

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Hydrological modelling plays a crucial role in the planning and management of water resources, most especially in water stressed regions where the need to effectively manage the available water resources is of critical importance. However, due to the complex, nonlinear and dynamic behaviour of hydro-climatic interactions, achieving reliable modelling of water resource systems and accurate projection of hydrological parameters are extremely challenging. Although a significant number of modelling techniques (process-based and data-driven) have been developed and adopted in that regard, the field of hydrological modelling is still considered as one that has sluggishly progressed over the past decades. This is majorly as a result of the identification of some degree of uncertainty in the methodologies and results of techniques adopted. In recent times, evolutionary computation (EC) techniques have been developed and introduced in response to the search for efficient and reliable means of providing accurate solutions to hydrological related problems. This paper presents a comprehensive review of the underlying principles, methodological needs and applications of a promising evolutionary computation modelling technique – genetic programming (GP). It examines the specific characteristics of the technique which makes it suitable to solving hydrological modelling problems. It discusses the opportunities inherent in the application of GP in water related-studies such as rainfall estimation, rainfall-runoff modelling, streamflow forecasting, sediment transport modelling, water quality modelling and groundwater modelling among others. Furthermore, the means by which such opportunities could be harnessed in the near future are discussed. In all, a case for total embracement of GP and its variants in hydrological modelling studies is made so as to put in place strategies that would translate into achieving meaningful progress as it relates to modelling of water resource systems, and also positively influence decision-making by relevant stakeholders.

Keywords: computational modelling, evolutionary algorithms, genetic programming, hydrological modelling

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Authors: G. Ravindranath, S. Savitha

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This paper presents heat transfer analysis of single horizontal bare tube and heat transfer analysis of staggered arrangement of bare tube bundles bare tube bundles in gas-solid (air-solid) fluidized bed and predictions are done by using Artificial Neural Network (ANN) based on experimental data. Fluidized bed provide nearly isothermal environment with high heat transfer rate to submerged objects i.e. due to through mixing and large contact area between the gas and the particle, a fully fluidized bed has little temperature variation and gas leaves at a temperature which is close to that of the bed. Measurement of average heat transfer coefficient was made by local thermal simulation technique in a cold bubbling air-fluidized bed of size 0.305 m. x 0.305 m. Studies were conducted for single horizontal Bare Tube of length 305mm and 28.6mm outer diameter and for bare tube bundles of staggered arrangement using beds of large (average particle diameter greater than 1 mm) particle (raagi and mustard). Within the range of experimental conditions influence of bed particle diameter ( Dp), Fluidizing Velocity (U) were studied, which are significant parameters affecting heat transfer. Artificial Neural Networks (ANNs) have been receiving an increasing attention for simulating engineering systems due to some interesting characteristics such as learning capability, fault tolerance, and non-linearity. Here, feed-forward architecture and trained by back-propagation technique is adopted to predict heat transfer analysis found from experimental results. The ANN is designed to suit the present system which has 3 inputs and 2 out puts. The network predictions are found to be in very good agreement with the experimental observed values of bare heat transfer coefficient (hb) and nusselt number of bare tube (Nub).

Keywords: fluidized bed, large particles, particle diameter, ANN

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Authors: I. Székács, Á. Fejes, S. Klátyik, E. Takács, D. Patkó, J. Pomóthy, M. Mörtl, R. Horváth, E. Madarász, B. Darvas, A. Székács

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Environmental and toxicological characteristics of formulated pesticides may substantially differ from those of their active ingredients or other components alone. This phenomenon is demonstrated in the case of the herbicide active ingredient glyphosate. Due to its extensive application, this active ingredient was found in surface and ground water samples collected in Békés County, Hungary, in the concentration range of 0.54–0.98 ng/ml. The occurrence of glyphosate appeared to be somewhat higher at areas under intensive agriculture, industrial activities and public road services, but the compound was detected at areas under organic (ecological) farming or natural grasslands, indicating environmental mobility. Increased toxicity of the formulated herbicide product Roundup, compared to that of glyphosate was observed on the indicator aquatic organism Daphnia magna Straus. Acute LC50 values of Roundup and its formulating adjuvant Polyethoxylated Tallowamine (POEA) exceeded 20 and 3.1 mg/ml, respectively, while that of glyphosate (as isopropyl salt) was found to be substantially lower (690-900 mg/ml) showing good agreement with literature data. Cytotoxicity of Roundup, POEA and glyphosate has been determined on the neuroectodermal cell line, NE-4C measured both by cell viability test and holographic microscopy. Acute toxicity (LC50) of Roundup, POEA and glyphosate on NE-4C cells was found to be 0.013±0.002%, 0.017±0.009% and 6.46±2.25%, respectively (in equivalents of diluted Roundup solution), corresponding to 0.022±0.003 and 53.1±18.5 mg/ml for POEA and glyphosate, respectively, indicating no statistical difference between Roundup and POEA and 2.5 orders of magnitude difference between these and glyphosate. The same order of cellular toxicity seen in average cell area has been indicated under quantitative cell visualization. The results indicate that toxicity of the formulated herbicide is caused by the formulating agent, but in some parameters toxicological synergy occurs between POEA and glyphosate.

Keywords: glyphosate, polyethoxylated tallowamine, Roundup, combined aquatic and cellular toxicity, synergy

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Authors: Frieda Eivazi, Nikita L. Mullings

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Soils are recipient for surfactants in herbicide formulations. Surfactants entering the soil environment can possibly disrupt different chemical, physical and biological interactions. Therefore, it is critical that we understand the fate, behavior and transport of surfactants upon entering the soil. A comprehensive study was conducted to examine effect of surfactants on nutrient uptake, microbial community, and enzyme activity. The research was conducted in the greenhouse growing corn (Zea mays) as a test plant in a factorial experiment (three surfactants at two different rates with control, and three herbicides) organized as randomized blocked design. Surfactants evaluated were Activator 90, Agri-Dex, and Thrust; herbicides were glyphosate, atrazine, and bentazon. Treatments examined were surfactant only, herbicide only, and surfactant + herbicide combinations. Corn was planted in fertilized soils (silt loam and silty clay) with moisture content maintained at the field capacity for optimum growth. This paper will report results of above mentioned treatments on acid phosphatase, beta-glucosidase, arylsulfatase, beta-glucosaminidase, and dehydrogenase activities. In general, there were variations in the enzyme activities with some inhibition and some being enhanced by the treatments. Activator 90 appeared to have the highest inhibitory effect on enzymatic activities. Atrazine application significantly decreased the activities of acid phosphatase, beta-glucosidase, and dehydrogenase in both soils; however, combination of Atrazine + Agridex increased the acid phosphatase activity while significantly inhibiting the other enzyme activities in soils. It was concluded that long-term field studies are needed to validate changes in nutrient uptake, microbial community and enzyme activities due to surfactant-herbicide combination effects.

Keywords: herbicides, nutrient cycling, soil enzymes, surfactant

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Authors: Reem Osama Yousif Ali, Osama Yousif Ali Al Gibali

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Introduction: Balanced nutrition is undeniably essential for maintaining health, body functions, and integrity of cell metabolism; however, some sick patients cannot tolerate oral or enteral feeding to meet their nutritional needs, so partial or total parenteral nutrition (PN) may be the most suitable alternative route in such situations. Dietitians are fundamental personnel among the medical team to ensure the proper provision of PN service, which was introduced in Sudan in the 1980s. Objective: The study aimed to recognize the dietitians' awareness of parenteral nutrition and their role in providing this service in Sudan – Khartoum State. Methodology: Formulated questionnaire forms composed of twelve questions were distributed to the dietitians working in four tertiary level hospitals. Results: The majority (75%) of the responded dietitians had reasonable knowledge about the importance of PN, its advantages, and its indications. Sixty percent of them were mindful of the PN side effects. Most of the dietitians were aware of the different assessment measurements and PN calculations and were exposed in their clinical practice to patients who were in need of PN, but only a few of them (about 30%) had the actual chance to participate in the formulation and application of PN therapy. The unavailability of the multidisciplinary team, lack of the required equipment and financial support, and associated complications were basic obstacles to the provision of long-term PN service in Khartoum state hospitals. Conclusion: Although dietitians in Khartoum state hospitals have good information about PN definition, indications, accesses, and assessment measures, they do not have enough knowledge and clinical exposure that make them confident to provide the PN service. Establishing a few models of parenteral nutrition units in tertiary hospitals will be of great help, as well as providing the dietitian's training in the area of parenteral nutrition. Further study can explore more requirements to run this service.

Keywords: nutrition support, dietitian, Sudan, parenteral nutrition, nutrition support team

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Authors: Parinyaporn Thanaboonpuang, Siridej Sujiva, Shotiga Pasiphul

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The higher education reform that integration of nursing programmes into the higher education system. Learning outcomes represent one of the essential building blocks for transparency within higher education systems and qualifications. The purpose of this study is to develop a toolkit of undergraduate nursing student’desirable characteristics assessment on Thai Qualifications Framework for Higher education and to test psychometric property for this instrument. This toolkit seeks to improve on the Computer Multimedia test. There are three skills to be examined: Cognitive skill, Responsibility and Interpersonal Skill, and Information Technology Skill. The study was conduct in 4 phases. In Phase 1. Based on developed a measurement model and Computer Multimedia test. Phase 2 two round focus group were conducted, to determine the content validity of measurement model and the toolkit. In Phase 3, data were collected using a multistage random sampling of 1,156 senior undergraduate nursing student were recruited to test psychometric property. In Phase 4 data analysis was conducted by descriptive statistics, item analysis, inter-rater reliability, exploratory factor analysis and confirmatory factor analysis. The resulting TNDC consists of 74 items across the following four domains: Cognitive skill, Interpersonal Skill, Responsibility and Information Technology Skill. The value of Cronbach’ s alpha for the four domains were .781, 807, .831, and .865, respectively. The final model in confirmatory factor analysis fit quite well with empirical data. The TNDC was found to be appropriate, both theoretically and statistically. Due to these results, it is recommended that the toolkit could be used in future studies for Nursing Program in Thailand.

Keywords: toolkit, nursing student’ desirable characteristics, Thai qualifications framework

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Authors: Aslihan Caliskan

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The term Mediterranean comes from the Latin “mediterraneus” (Medius, "middle" plus Terra, "land, earth"). For the ancient Romans, the Mediterranean was the center of the earth as they knew it. The desire to gain control of the Mediterranean has led to disputes between many nations throughout history, some of which continue to this day. The recent major natural gas discoveries in the Mediterranean have aggravated ongoing tensions in some neighboring countries. The sea border dispute between Turkey and Greece & Greek-Cypriot side is one of the most critical conflicts in the Mediterranean Sea region. This unresolved dispute has many implications for all countries involved, as well as for third parties that have direct or indirect interests in the region. The research question of this context is what are the implications of this controversial sea border problem on the maritime security of Turkey and its military spending. In this paper, the quantitative method is used. Records from the Turkish Defense Ministry, data from the Turkish naval forces have been obtained. In addition, literature research and the United Nations Convention on the Law of the Sea (UNCLOS) application cases were evaluated, and an incident analysis was carried out. This research shows that the sea border dispute issue has a significant impact on the Turkish military both in terms of the structures required to ensure maritime and border security, as well as rising military costs and its macroeconomic implications. The paper begins with a brief overview of relevant principles and methods applied for delimiting th esea borders. The paper continues with a brief description and a background of the sea border dispute between Turkey and Greece & Greek-Cypriot side in the light of the United Nations Convention on the Law of the Sea (UNCLOS). An analysis of the implications of the dispute on Turkey’s maritime security and its military spending is provided in the following chapters. The paper ends with concluding remarks of the author, including suggestions for the way forward.

Keywords: sea border security, mediterranean sea, greece-turkey dispute, limitation of sea, united nations convention on the law of the sea (UNCLOS)

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Authors: M. S. Yalfani, J. Kohzadi, P. Ghadimi, S. Sobhani, M. Ghadimi

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The use of oil and water-soluble corrosion inhibitors has been established in Iranian oil and gas production systems for a long time. Imidazoline and its derivatives are being extensively used which are known as conventional corrosion inhibitors. This type of product has shown significant performance and low side effects, so that could monopolize the market of inhibitors in this region. However, the price growth of imidazolines, as well as the development of new lower-cost components with similar or even higher performance than imidazoline, have influenced the exclusive market of imidazoline-based products. During the latest years, pyridine and its derivatives have challenged imidazoline due to their remarkable anticorrosive properties and lower prices as well. Recently, we presented a formulated water-soluble inhibitor based on pyridine - an alkyl pyridine quaternary salt (APQS) - which could successfully pass all lab tests and eventually succeeded in being applied in an offshore sweet oil pipeline. The product was able to achieve high corrosion protection (> 90 %) with the LPR technique at low dosages of 15-25 ppm under severe corrosion conditions. Moreover, the lab test results showed that the APQS molecule is able to form a strong and persistent bond with the metal surface. The product was later nominated to be evaluated through a field trial in an offshore sweet oil pipeline where PH2S < 0.05 psi and CO2 is 6.4 mol%. The three-month trial - extended to six months- resulted in remarkable internal protection obtained by continuous injection of 10 ppm inhibitor, which was as low as 1 mpy measured by both weight loss corrosion coupons and online ER probes. In addition, no side effects, such as tight emulsion and stable foaming, were observed. The residual of the corrosion inhibitor was measured at the end of the pipeline to ensure the full coverage of the inhibitor throughout the pipeline. Eventually, these promising results were able to convince the end user to consider pyridine-based inhibitors as a reliable alternative to imidazoline.

Keywords: corrosion inhibitor, pyridine, sweet oil, pipeline, offshore

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Authors: Dmitry K. Shaytan, Georgy D. Laptev

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In our research we aimed to test a managerial approach for the fuzzy front end (FFE) of innovation by creating controlled experiment/ business case in a breakthrough innovation development. The experiment was in the sport industry and covered all aspects of the customer discovery stage from ideation to prototyping followed by patent application. In the paper we describe and analyze mile stones, tasks, management challenges, decisions made to create the break through innovation, evaluate overall managerial efficiency that was at the considered FFE stage. We set managerial outcome of the FFE stage as a valid product concept in hand. In our paper we introduce hypothetical construct “Q-factor” that helps us in the experiment to distinguish quality of FFE outcomes. The experiment simulated for entrepreneur the FFE of innovation and put on his shoulders responsibility for the outcome of valid product concept. While developing managerial approach to reach the outcome there was a decision to look on product concept from the cognitive psychology and cognitive science point of view. This view helped us to develop the profile of a person whose projection (mental representation) of a new product could optimize for a manager or entrepreneur FFE activities. In the experiment this profile was tested to develop breakthrough innovation for swimmers. Following the managerial approach the product concept was created to help swimmers to feel/sense water. The working prototype was developed to estimate the product concept validity and value added effect for customers. Based on feedback from coachers and swimmers there were strong positive effect that gave high value for customers, and for the experiment – the valid product concept being developed by proposed managerial approach for the FFE. In conclusions there is a suggestion of managerial approach that was derived from experiment.

Keywords: concept development, concept testing, customer discovery, entrepreneurship, entrepreneurial management, idea generation, idea screening, startup management

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Authors: María-Dolores Olvera-Lobo, Bryan John Robinson, Juncal Gutierrez-Artacho

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Graduates are equipped with a wide range of generic competencies which complement solid curricular competencies and facilitate their access to the labour market in diverse fields and careers. However, some generic competencies such as instrumental, personal and systemic competencies related to teamwork and interpersonal communication skills, decision-making and organization skills are seldom taught explicitly and even less often assessed. In this context, translator training has embraced a broad range of competencies specified in the undergraduate program currently taught at universities and opens up the learning experience to cover areas often ignored due to the difficulties inherent in both teaching and assessment. In practice, translator training combines two well-established approaches to teaching/learning: project-based learning and genuinely cooperative – or merely collaborative – learning. Our professional approach to translator training is a model focused on and adapted to the teleworking context of professional translation and presented through the medium of blended e-learning. Teamwork-related competencies are extremely relevant, and they require explicit and implicit teaching so that graduates can be confident about their capacity to make their way in professional contexts. In order to highlight the importance of teamwork and intra-team relationships beyond the classroom, we aim to raise awareness of teamwork processes so as to empower translation students in managing their interaction and ensure that they gain valuable pre-professional experience. With these objectives, at the University of Granada (Spain) we have developed a range of classroom activities and assessment tools. The results of their application are summarized in this study.

Keywords: blended learning, collaborative teamwork, cross-curricular competencies, higher education, intra-team relationships, students’ perceptions, translator training

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Authors: Tahani Amutairi, Paul May, Neil Allan

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Many properties of semiconductor materials (mechanical, electronic, magnetic, and optical) can be significantly modified by introducing a point defect. Diamond offers extraordinary properties as a semiconductor, and doping seems to be a viable method of solving the problem associated with the fabrication of diamond-based electronic devices in order to exploit those properties. The dopants are believed to play a significant role in reducing the energy barrier to conduction and controlling the mobility of the carriers and the resistivity of the film. Although it has been proven that the n-type diamond semiconductor can be obtained with phosphorus doping, the resulting ionisation energy and mobility are still inadequate for practical application. Theoretical studies have revealed that this is partly because the effects of the many phosphorus atoms incorporated in the diamond lattice are compensated by acceptor states. Using spin-polarised hybrid density functional theory and a supercell approach, we explored the effects of bonding one N atom to a P in adjacent substitutional sites in diamond. A range of hybrid functional, including HSE06, B3LYP, PBE0, PBEsol0, and PBE0-13, were used to calculate the formation, binding, and ionisation energies, in order to explore the solubility and stability of the point defect. The equilibrium geometry and the magnetic and electronic structures were analysed and presented in detail. The defect introduces a unique reconstruction in a diamond where one of the C atoms coordinated with the N atom involved in the elongated C-N bond and creates a new bond with the P atom. The simulated infrared spectra of phosphorus-nitrogen defects were investigated with different supercell sizes and found to contain two sharp peaks at the edges of the spectrum, one at a high frequency 1,379 cm⁻¹ and the second appearing at the end range, 234 cm⁻¹, as obtained with the largest supercell (216).

Keywords: DFT, HSE06, B3LYP, PBE0, PBEsol0, PBE0-13

Procedia PDF Downloads 85