Search results for: closed-loop supply chain
Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 3613

Search results for: closed-loop supply chain

973 Service Flow in Multilayer Networks: A Method for Evaluating the Layout of Urban Medical Resources

Authors: Guanglin Song

Abstract:

(Objective) Situated within the context of China's tiered medical treatment system, this study aims to analyze spatial causes of urban healthcare access difficulties from the perspective of the configuration of healthcare facilities. (Methods) A social network analysis approach is employed to construct a healthcare demand and supply flow network between major residential clusters and various tiers of hospitals in the city.(Conclusion) The findings reveal that:1.there exists overall maldistribution and over-concentration of healthcare resources in Study Area, characterized by structural imbalance; 2.the low rate of primary care utilization in Study Area is a key factor contributing to congestion at higher-tier hospitals, as excessive reliance on these institutions by neighboring communities exacerbates the problem; 3.gradual optimization of the healthcare facility layout in Study Area, encompassing holistic, local, and individual institutional levels, can enhance systemic efficiency and resource balance.(Prospects) This research proposes a method for evaluating urban healthcare resource distribution structures based on service flows within hierarchical networks. It offers spatially targeted optimization suggestions for promoting the implementation of the tiered healthcare system and alleviating challenges related to accessibility and congestion in seeking medical care. Provide some new ideas for researchers and healthcare managers in countries, cities, and healthcare management around the world with similar challenges.

Keywords: flow of public services, urban networks, healthcare facilities, spatial planning, urban networks

Procedia PDF Downloads 63
972 Development of a Smart System for Measuring Strain Levels of Natural Gas and Petroleum Pipelines on Earthquake Fault Lines in Turkiye

Authors: Ahmet Yetik, Seyit Ali Kara, Cevat Özarpa

Abstract:

Load changes occur on natural gas and oil pipelines due to natural disasters. The displacement of the soil around the natural gas and oil pipes due to situations that may cause erosion, such as earthquakes, landslides, and floods, is the source of this load change. The exposure of natural gas and oil pipes to variable loads causes deformation, cracks, and breaks in these pipes. Cracks and breaks on the pipes cause damage to people and the environment due to reasons such as explosions. Especially with the examinations made after natural disasters, it can be easily understood which of the pipes has more damage in the regions followed. It has been determined that the earthquakes in Turkey caused permanent damage to the pipelines. This project was designed and realized because it was determined that there were cracks and gas leaks in the insulation gaskets placed in the pipelines, especially at the junction points. In this study, A new SCADA (Supervisory Control and Data Acquisition) application has been developed to monitor load changes caused by natural disasters. The newly developed SCADA application monitors the changes in the x, y, and z axes of the stresses occurring in the pipes with the help of strain gauge sensors placed on the pipes. For the developed SCADA system, test setups in accordance with the standards were created during the fieldwork. The test setups created were integrated into the SCADA system, and the system was followed up. Thanks to the SCADA system developed with the field application, the load changes that will occur on the natural gas and oil pipes are instantly monitored, and the accumulations that may create a load on the pipes and their surroundings are immediately intervened, and new risks that may arise are prevented. It has contributed to energy supply security, asset management, pipeline holistic management, and sustainability.

Keywords: earthquake, natural gas pipes, oil pipes, strain measurement, stress measurement, landslide

Procedia PDF Downloads 68
971 Effects of a Simulated Power Cut in Automatic Milking Systems on Dairy Cows Heart Activity

Authors: Anja Gräff, Stefan Holzer, Manfred Höld, Jörn Stumpenhausen, Heinz Bernhardt

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In view of the increasing quantity of 'green energy' from renewable raw materials and photovoltaic facilities, it is quite conceivable that power supply variations may occur, so that constantly working machines like automatic milking systems (AMS) may break down temporarily. The usage of farm-made energy is steadily increasing in order to keep energy costs as low as possible. As a result, power cuts are likely to happen more frequently. Current work in the framework of the project 'stable 4.0' focuses on possible stress reactions by simulating power cuts up to four hours in dairy farms. Based on heart activity it should be found out whether stress on dairy cows increases under these circumstances. In order to simulate a power cut, 12 random cows out of 2 herds were not admitted to the AMS for at least two hours on three consecutive days. The heart rates of the cows were measured and the collected data evaluated with HRV Program Kubios Version 2.1 on the basis of eight parameters (HR, RMSSD, pNN50, SD1, SD2, LF, HF and LF/HF). Furthermore, stress reactions were examined closely via video analysis, milk yield, ruminant activity, pedometer and measurements of cortisol metabolites. Concluding it turned out, that during the test only some animals were suffering from minor stress symptoms, when they tried to get into the AMS at their regular milking time, but couldn´t be milked because the system was manipulated. However, the stress level during a regular “time-dependent milking rejection” was just as high. So the study comes to the conclusion, that the low psychological stress level in the case of a 2-4 hours failure of an AMS does not have any impact on animal welfare and health.

Keywords: dairy cow, heart activity, power cut, stable 4.0

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970 Synthesis and Characterization of Anti-Psychotic Drugs Based DNA Aptamers

Authors: Shringika Soni, Utkarsh Jain, Nidhi Chauhan

Abstract:

Aptamers are recently discovered ~80-100 bp long artificial oligonucleotides that not only demonstrated their applications in therapeutics; it is tremendously used in diagnostic and sensing application to detect different biomarkers and drugs. Synthesizing aptamers for proteins or genomic template is comparatively feasible in laboratory, but drugs or other chemical target based aptamers require major specification and proper optimization and validation. One has to optimize all selection, amplification, and characterization steps of the end product, which is extremely time-consuming. Therefore, we performed asymmetric PCR (polymerase chain reaction) for random oligonucleotides pool synthesis, and further use them in Systematic evolution of ligands by exponential enrichment (SELEX) for anti-psychotic drugs based aptamers synthesis. Anti-psychotic drugs are major tranquilizers to control psychosis for proper cognitive functions. Though their low medical use, their misuse may lead to severe medical condition as addiction and can promote crime in social and economical impact. In this work, we have approached the in-vitro SELEX method for ssDNA synthesis for anti-psychotic drugs (in this case ‘target’) based aptamer synthesis. The study was performed in three stages, where first stage included synthesis of random oligonucleotides pool via asymmetric PCR where end product was analyzed with electrophoresis and purified for further stages. The purified oligonucleotide pool was incubated in SELEX buffer, and further partition was performed in the next stage to obtain target specific aptamers. The isolated oligonucleotides are characterized and quantified after each round of partition, and significant results were obtained. After the repetitive partition and amplification steps of target-specific oligonucleotides, final stage included sequencing of end product. We can confirm the specific sequence for anti-psychoactive drugs, which will be further used in diagnostic application in clinical and forensic set-up.

Keywords: anti-psychotic drugs, aptamer, biosensor, ssDNA, SELEX

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969 Effectiveness of Gamified Virtual Physiotherapy Patients with Shoulder Problems

Authors: A. Barratt, M. H. Granat, S. Buttress, B. Roy

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Introduction: Physiotherapy is an essential part of the treatment of patients with shoulder problems. The focus of treatment is usually centred on addressing specific physiotherapy goals, ultimately resulting in the improvement in pain and function. This study investigates if computerised physiotherapy using gamification principles are as effective as standard physiotherapy. Methods: Physiotherapy exergames were created using a combination of commercially available hardware, the Microsoft Kinect, and bespoke software. The exergames used were validated by mapping physiotherapy goals of physiotherapy which included; strength, range of movement, control, speed, and activation of the kinetic chain. A multicenter, randomised prospective controlled trial investigated the use of exergames on patients with Shoulder Impingement Syndrome who had undergone Arthroscopic Subacromial Decompression surgery. The intervention group was provided with the automated sensor-based technology, allowing them to perform exergames and track their rehabilitation progress. The control group was treated with standard physiotherapy protocols. Outcomes from different domains were used to compare the groups. An important metric was the assessment of shoulder range of movement pre- and post-operatively. The range of movement data included abduction, forward flexion and external rotation which were measured by the software, pre-operatively, 6 weeks and 12 weeks post-operatively. Results: Both groups show significant improvement from pre-operative to 12 weeks in elevation in forward flexion and abduction planes. Results for abduction showed an improvement for the interventional group (p < 0.015) as well as the test group (p < 0.003). Forward flexion improvement was interventional group (p < 0.0201) with the control group (p < 0.004). There was however no significant difference between the groups at 12 weeks for abduction (p < 0.118067) , forward flexion (p < 0.189755) or external rotation (p < 0.346967). Conclusion: Exergames may be used as an alternative to standard physiotherapy regimes; however, further analysis is required focusing on patient engagement.

Keywords: shoulder, physiotherapy, exergames, gamification

Procedia PDF Downloads 190
968 Authentication and Traceability of Meat Products from South Indian Market by Species-Specific Polymerase Chain Reaction

Authors: J. U. Santhosh Kumar, V. Krishna, Sebin Sebastian, G. S. Seethapathy, G. Ravikanth, R. Uma Shaanker

Abstract:

Food is one of the basic needs of human beings. It requires the normal function of the body part and a healthy growth. Recently, food adulteration increases day by day to increase the quantity and make more benefit. Animal source foods can provide a variety of micronutrients that are difficult to obtain in adequate quantities from plant source foods alone. Particularly in the meat industry, products from animals are susceptible targets for fraudulent labeling due to the economic profit that results from selling cheaper meat as meat from more profitable and desirable species. This work presents an overview of the main PCR-based techniques applied to date to verify the authenticity of beef meat and meat products from beef species. We were analyzed 25 market beef samples in South India. We examined PCR methods based on the sequence of the cytochrome b gene for source species identification. We found all sample were sold as beef meat as Bos Taurus. However, interestingly Male meats are more valuable high price compare to female meat, due to this reason most of the markets samples are susceptible. We were used sex determination gene of cattle like TSPY(Y-encoded, testis-specific protein TSPY is a Y-specific gene). TSPY homologs exist in several mammalian species, including humans, horses, and cattle. This gene is Y coded testis protein genes, which only amplify the male. We used multiple PCR products form species-specific “fingerprints” on gel electrophoresis, which may be useful for meat authentication. Amplicons were obtained only by the Cattle -specific PCR. We found 13 market meat samples sold as female beef samples. These results suggest that the species-specific PCR methods established in this study would be useful for simple and easy detection of adulteration of meat products.

Keywords: authentication, meat products, species-specific, TSPY

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967 Profit Share in Income: An Analysis of Its Influence on Macroeconomic Performance

Authors: Alain Villemeur

Abstract:

The relationships between the profit share in income on the one hand and the growth rates of output and employment on the other hand have been studied for 17 advanced economies since 1961. The vast majority (98%) of annual values for the profit share fall between 20% and 40%, with an average value of 33.9%. For the 17 advanced economies, Gross Domestic Product and productivity growth rates tend to fall as the profit share in income rises. For the employment growth rates, the relationships are complex; nevertheless, over long periods (1961-2000), it appears that the more job-creating economies are Australia, Canada, and the United States; they have experienced a profit share close to 1/3. This raises a number of questions, not least the value of 1/3 for the profit share and its role in macroeconomic fundamentals. To explain these facts, an endogenous growth model is developed. This growth and distribution model reconciles the great ideas of Kaldor (economic growth as a chain reaction), of Keynes (effective demand and marginal efficiency of capital) and of Ricardo (importance of the wage-profit distribution) in an economy facing creative destruction. A production function is obtained, depending mainly on the growth of employment, the rate of net investment and the profit share in income. In theory, we show the existence of incentives: an incentive for job creation when the profit share is less than 1/3 and another incentive for job destruction in the opposite case. Thus, increasing the profit share can boost the employment growth rate until it reaches the value of 1/3; otherwise lowers the employment growth rate. Three key findings can be drawn from these considerations. The first reveals that the best GDP and productivity growth rates are obtained with a profit share of less than 1/3. The second is that maximum job growth is associated with a 1/3 profit share, given the existence of incentives to create more jobs when the profit share is less than 1/3 or to destroy more jobs otherwise. The third is the decline in performance (GDP growth rate and productivity growth rate) when the profit share increases. In conclusion, increasing the profit share in income weakens GDP growth or productivity growth as a long-term trend, contrary to the trickle-down hypothesis. The employment growth rate is maximum for a profit share in income of 1/3. All these lessons suggest macroeconomic policies considering the profit share in income.

Keywords: advanced countries, GDP growth, employment growth, profit share, economic policies

Procedia PDF Downloads 60
966 Optimization and Energy Management of Hybrid Standalone Energy System

Authors: T. M. Tawfik, M. A. Badr, E. Y. El-Kady, O. E. Abdellatif

Abstract:

Electric power shortage is a serious problem in remote rural communities in Egypt. Over the past few years, electrification of remote communities including efficient on-site energy resources utilization has achieved high progress. Remote communities usually fed from diesel generator (DG) networks because they need reliable energy and cheap fresh water. The main objective of this paper is to design an optimal economic power supply from hybrid standalone energy system (HSES) as alternative energy source. It covers energy requirements for reverse osmosis desalination unit (DU) located in National Research Centre farm in Noubarya, Egypt. The proposed system consists of PV panels, Wind Turbines (WT), Batteries, and DG as a backup for supplying DU load of 105.6 KWh/day rated power with 6.6 kW peak load operating 16 hours a day. Optimization of HSES objective is selecting the suitable size of each of the system components and control strategy that provide reliable, efficient, and cost-effective system using net present cost (NPC) as a criterion. The harmonization of different energy sources, energy storage, and load requirements are a difficult and challenging task. Thus, the performance of various available configurations is investigated economically and technically using iHOGA software that is based on genetic algorithm (GA). The achieved optimum configuration is further modified through optimizing the energy extracted from renewable sources. Effective minimization of energy charging the battery ensures that most of the generated energy directly supplies the demand, increasing the utilization of the generated energy.

Keywords: energy management, hybrid system, renewable energy, remote area, optimization

Procedia PDF Downloads 196
965 Planktivorous Fish Schooling Responses to Current at Natural and Artificial Reefs

Authors: Matthew Holland, Jason Everett, Martin Cox, Iain Suthers

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High spatial-resolution distribution of planktivorous reef fish can reveal behavioural adaptations to optimise the balance between feeding success and predator avoidance. We used a multi-beam echosounder to record bathymetry and the three-dimensional distribution of fish schools associated with natural and artificial reefs. We utilised generalised linear models to assess the distribution, orientation, and aggregation of fish schools relative to the structure, vertical relief, and currents. At artificial reefs, fish schooled more closely to the structure and demonstrated a preference for the windward side, particularly when exposed to strong currents. Similarly, at natural reefs fish demonstrated a preference for windward aspects of bathymetry, particularly when associated with high vertical relief. Our findings suggest that under conditions with stronger current velocity, fish can exercise their preference to remain close to structure for predator avoidance, while still receiving an adequate supply of zooplankton delivered by the current. Similarly, when current velocity is low, fish tend to disperse for better access to zooplankton. As artificial reefs are generally deployed with the goal of creating productivity rather than simply attracting fish from elsewhere, we advise that future artificial reefs be designed as semi-linear arrays perpendicular to the prevailing current, with multiple tall towers. This will facilitate the conversion of dispersed zooplankton into energy for higher trophic levels, enhancing reef productivity and fisheries.

Keywords: artificial reef, current, forage fish, multi-beam, planktivorous fish, reef fish, schooling

Procedia PDF Downloads 154
964 Contrasting Infrastructure Sharing and Resource Substitution Synergies Business Models

Authors: Robin Molinier

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Industrial symbiosis (I.S) rely on two modes of cooperation that are infrastructure sharing and resource substitution to obtain economic and environmental benefits. The former consists in the intensification of use of an asset while the latter is based on the use of waste, fatal energy (and utilities) as alternatives to standard inputs. Both modes, in fact, rely on the shift from a business-as-usual functioning towards an alternative production system structure so that in a business point of view the distinction is not clear. In order to investigate the way those cooperation modes can be distinguished, we consider the stakeholders' interplay in the business model structure regarding their resources and requirements. For infrastructure sharing (following economic engineering literature) the cost function of capacity induces economies of scale so that demand pooling reduces global expanses. Grassroot investment sizing decision and the ex-post pricing strongly depends on the design optimization phase for capacity sizing whereas ex-post operational cost sharing minimizing budgets are less dependent upon production rates. Value is then mainly design driven. For resource substitution, synergies value stems from availability and is at risk regarding both supplier and user load profiles and market prices of the standard input. Baseline input purchasing cost reduction is thus more driven by the operational phase of the symbiosis and must be analyzed within the whole sourcing policy (including diversification strategies and expensive back-up replacement). Moreover, while resource substitution involves a chain of intermediate processors to match quality requirements, the infrastructure model relies on a single operator whose competencies allow to produce non-rival goods. Transaction costs appear higher in resource substitution synergies due to the high level of customization which induces asset specificity, and non-homogeneity following transaction costs economics arguments.

Keywords: business model, capacity, sourcing, synergies

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963 Reducing Defects through Organizational Learning within a Housing Association Environment

Authors: T. Hopkin, S. Lu, P. Rogers, M. Sexton

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Housing Associations (HAs) contribute circa 20% of the UK’s housing supply. HAs are however under increasing pressure as a result of funding cuts and rent reductions. Due to the increased pressure, a number of processes are currently being reviewed by HAs, especially how they manage and learn from defects. Learning from defects is considered a useful approach to achieving defect reduction within the UK housebuilding industry. This paper contributes to our understanding of how HAs learn from defects by undertaking an initial round table discussion with key HA stakeholders as part of an ongoing collaborative research project with the National House Building Council (NHBC) to better understand how house builders and HAs learn from defects to reduce their prevalence. The initial discussion shows that defect information runs through a number of groups, both internal and external of a HA during both the defects management process and organizational learning (OL) process. Furthermore, HAs are reliant on capturing and recording defect data as the foundation for the OL process. During the OL process defect data analysis is the primary enabler to recognizing a need for a change to organizational routines. When a need for change has been recognized, new options are typically pursued to design out defects via updates to a HAs Employer’s Requirements. Proposed solutions are selected by a review board and committed to organizational routine. After implementing a change, both structured and unstructured feedback is sought to establish the change’s success. The findings from the HA discussion demonstrates that OL can achieve defect reduction within the house building sector in the UK. The paper concludes by outlining a potential ‘learning from defects model’ for the housebuilding industry as well as describing future work.

Keywords: defects, new homes, housing association, organizational learning

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962 Africa and the Gas Supply Crisis to European Countries under the Russian-Ukrainian War: A Study on the Nigerian-Algerian Gas Pipeline project Importance

Authors: Mohammed Lamine Benaouda

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This paper seeks to shed light on the African continent role with the crisis of natural gas supplies to European countries, which resulted from the repercussions of the Russian-Ukrainian war, by examining the case of re-launching the Trans-Saharan Gas Pipeline project Nigeria-Algeria, and clarifying the strategic importance This project is mutually beneficial in the long run. The paper relied on the analytical and statistical method in order to find out the the impact that the project represents on the huge needs of the European gas market on the one hand, and monitoring the various economic gains for Algeria and Nigeria on the other hand, in addition, the comparative approach to assess the possible effects of the success and feasibility of the project economy for all its beneficiaries. The paper founds that the complexity has multiplied in the global energy market in general and the European one in particular, following what the world witnessed from the repercussions of the Russian-Ukrainian war, as well as the extreme importance of the poles of African countries in the arena of the international struggle over resources, which allows them a margin From maneuvering and regional and global influence in various fields. With regard to the research outcoms and the future scope, the researcher believes that the African continent, in light of international competition and conflict, as well as what the world is witnessing in terms of restoring balances of power in the current international system, will play very important roles, especially with its enormous natural and human capabilities, which enable it to Weighting future conflicts over energy and spheres of influence.

Keywords: algeria, nigeria, west africa, ECOWAS, gas supplies, russia, ukrain

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961 The Cloud Systems Used in Education: Properties and Overview

Authors: Agah Tuğrul Korucu, Handan Atun

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Diversity and usefulness of information that used in education are have increased due to development of technology. Web technologies have made enormous contributions to the distance learning system especially. Mobile systems, one of the most widely used technology in distance education, made much easier to access web technologies. Not bounding by space and time, individuals have had the opportunity to access the information on web. In addition to this, the storage of educational information and resources and accessing these information and resources is crucial for both students and teachers. Because of this importance, development and dissemination of web technologies supply ease of access to information and resources are provided by web technologies. Dynamic web technologies introduced as new technologies that enable sharing and reuse of information, resource or applications via the Internet and bring websites into expandable platforms are commonly known as Web 2.0 technologies. Cloud systems are one of the dynamic web technologies that defined as a model provides approaching the demanded information independent from time and space in appropriate circumstances and developed by NIST. One of the most important advantages of cloud systems is meeting the requirements of users directly on the web regardless of hardware, software, and dealing with install. Hence, this study aims at using cloud services in education and investigating the services provided by the cloud computing. Survey method has been used as research method. In the findings of this research the fact that cloud systems are used such studies as resource sharing, collaborative work, assignment submission and feedback, developing project in the field of education, and also, it is revealed that cloud systems have plenty of significant advantages in terms of facilitating teaching activities and the interaction between teacher, student and environment.

Keywords: cloud systems, cloud systems in education, online learning environment, integration of information technologies, e-learning, distance learning

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960 Optimization of Polymerase Chain Reaction Condition to Amplify Exon 9 of PIK3CA Gene in Preventing False Positive Detection Caused by Pseudogene Existence in Breast Cancer

Authors: Dina Athariah, Desriani Desriani, Bugi Ratno Budiarto, Abinawanto Abinawanto, Dwi Wulandari

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Breast cancer is a regulated by many genes. Defect in PIK3CA gene especially at position of exon 9 (E542K and E545K), called hot spot mutation induce early transformation of breast cells. The early detection of breast cancer based on mutation profile of this hot spot region would be hampered by the existence of pseudogene, marked by its substitution mutation at base 1658 (E545A) and deletion at 1659 that have been previously proven in several cancers. To the best of the authors’ knowledge, until recently no studies have been reported about pseudogene phenomenon in breast cancer. Here, we reported PCR optimization to to obtain true exon 9 of PIK3CA gene from its pseudogene hence increasing the validity of data. Material and methods: two genomic DNA with Dev and En code were used in this experiment. Two pairs of primer were design for Standard PCR method. The size of PCR products for each primer is 200bp and 400bp. While other primer was designed for Nested-PCR followed with DNA sequencing method. For Nested-PCR, we optimized the annealing temperature in first and second run of PCR, and the PCR cycle for first run PCR (15x versus 25x). Result: standard PCR using both primer pairs designed is failed to detect the true PIK3CA gene, appearing a substitution mutation at 1658 and deletion at 1659 of PCR product in sequence chromatogram indicated pseudogene. Meanwhile, Nested-PCR with optimum condition (annealing temperature for the first round at 55oC, annealing temperatung for the second round at 60,7oC with 15x PCR cycles) and could detect the true PIK3CA gene. Dev sample were identified as WT while En sample contain one substitution mutation at position 545 of exon 9, indicating amino acid changing from E to K. For the conclusion, pseudogene also exists in breast cancer and the apllication of optimazed Nested-PCR in this study could detect the true exon 9 of PIK3CA gene.

Keywords: breast cancer, exon 9, hotspot mutation, PIK3CA, pseudogene

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959 Assessing Walkability in New Cities around Cairo

Authors: Lobna Ahmed Galal

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Modal integration has given minimal consideration in cities of developing countries, as well as the declining dominance of public transport, and predominance of informal transport, the modal share of informal taxis in greater Cairo has increased from 6% in 1987 to 37% in 2001 and this has since risen even higher, informal and non-motorized modes of transport acting as a gap filler by feeding other modes of transport, not by design or choice, but often by lack of accessible and affordable public transport. Yet non-motorized transport is peripheral, with minimal priority in urban planning and investments, lacking of strong polices to support non-motorized transport, for authorities development is associated with technology and motorized transport, and promotion of non-motorized transport may be considered corresponding to development, as well as social stigma against non-motorized transport, as it is seen a travel mode for the poor. Cairo as a city of a developing country, has poor quality infrastructure for non-motorized transport, suffering from absence of dedicated corridors, and when existing they are often encroached for commercial purposes, widening traffic lanes at the expense of sidewalks, absence of footpaths, or being overcrowded, poor lighting, making walking unsafe and yet, lack of financial supply to such facilities as it is often considered beyond city capabilities. This paper will deal with the objective measuring of the built environment relating to walking, in some neighborhoods of new cities around Cairo, In addition to comparing the results of the objective measures of the built environment with the level of self-reported survey. The first paper's objective is to show how the index ‘walkability of community neighborhoods’ works in the contexts in neighborhoods of new cities around Cairo. The procedure of objective measuring is of a high potential to be carried out by using GIS.

Keywords: assessing, built environment, Cairo, walkability

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958 Inactivation and Stress Response of Salmonella enterica Serotype Typhimurium lt21 upon Cold Gas-Phase Plasma Treatment

Authors: Zoran Herceg, Tomislava Vukušić, Anet Režek Jambrak, Višnja Stulić

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Today one of the greatest challenges are directed to the safety of food supply. If food pathogens are ingested they can cause human illnesses. Because of that new technologies that are effective in microbial reduction are developing to be used in food industries. One of such technology is cold gas phase plasma. Salmonella enterica was studied as one of the pathogenes that can be found in food. The aim of this work was to examine the inactivation rate and stress response of plasma treated cells of Salmonella enterica inoculated in apple juice. After the treatment cellular leakage, phenotypic changes in plasma treated cells-biofilm formation and degree of recovery were conducted. Sample volume was inoculated with 5 mL of pure culture of Salmonella enterica and 15 mL of apple juice. Statgraphics Centurion software (StatPoint Technologies, Inc., VA, USA) was used for experimental design and statistical analyses. Treatment time (1, 3, 5 min) and gas flow (40, 60, 80 L/min) were changed. Complete inactivation and 0 % of recovery after the 48 h was observed at these experimental treatments: 3 min; 40 L/min, 3 min; 80 L/min, 5 min; 40 L/min. Biofilm reduction was observed at all treated samples. Also, there was an increase in cellular leakage with a longer plasma treatment. Although there were a significant reduction and 0 % of recovery after the plasma treatments further investigation of the method is needed to clarify whether there are sensorial, physical and chemical changes in juices after the plasma treatment. Acknowledgments: The authors would like to acknowledge the support by Croatian Science Foundation and research project 'Application of electrical discharge plasma for the preservation of liquid foods'.

Keywords: salmonella enterica serotype typhimurium lt21, gas-phase plasma treatment, inactivation, stress response

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957 Dynamic Programming Based Algorithm for the Unit Commitment of the Transmission-Constrained Multi-Site Combined Heat and Power System

Authors: A. Rong, P. B. Luh, R. Lahdelma

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High penetration of intermittent renewable energy sources (RES) such as solar power and wind power into the energy system has caused temporal and spatial imbalance between electric power supply and demand for some countries and regions. This brings about the critical need for coordinating power production and power exchange for different regions. As compared with the power-only systems, the combined heat and power (CHP) systems can provide additional flexibility of utilizing RES by exploiting the interdependence of power and heat production in the CHP plant. In the CHP system, power production can be influenced by adjusting heat production level and electric power can be used to satisfy heat demand by electric boiler or heat pump in conjunction with heat storage, which is much cheaper than electric storage. This paper addresses multi-site CHP systems without considering RES, which lay foundation for handling penetration of RES. The problem under study is the unit commitment (UC) of the transmission-constrained multi-site CHP systems. We solve the problem by combining linear relaxation of ON/OFF states and sequential dynamic programming (DP) techniques, where relaxed states are used to reduce the dimension of the UC problem and DP for improving the solution quality. Numerical results for daily scheduling with realistic models and data show that DP-based algorithm is from a few to a few hundred times faster than CPLEX (standard commercial optimization software) with good solution accuracy (less than 1% relative gap from the optimal solution on the average).

Keywords: dynamic programming, multi-site combined heat and power system, relaxed states, transmission-constrained generation unit commitment

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956 Quality Analysis of Lake Malawi's Diplotaxodon Fish Species Processed in Solar Tent Dryer versus Open Sun Drying

Authors: James Banda, Jupiter Simbeye, Essau Chisale, Geoffrey Kanyerere, Kings Kamtambe

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Improved solar tent dryers for processing small fish species were designed to reduce post-harvest fish losses and improve supply of quality fish products in the southern part of Lake Malawi under CultiAF project. A comparative analysis of the quality of Diplotaxodon (Ndunduma) from Lake Malawi processed in solar tent dryer and open sun drying was conducted using proximate analysis, microbial analysis and sensory evaluation. Proximates for solar tent dried fish and open sun dried fish in terms of proteins, fats, moisture and ash were 63.3±0.15% and 63.3±0.34%, 19.6±0.09% and 19.9±0.25%, 8.3±0.12% and 17.0±0.01%, and 15.6±0.61% and 21.9±0.91% respectively. Crude protein and crude fat showed non-significant differences (p = 0.05), while moisture and ash content were significantly different (p = 001). Open sun dried fish had significantly higher numbers of viable bacteria counts (5.2×10⁶ CFU) than solar tent dried fish (3.9×10² CFU). Most isolated bacteria from solar tent dried and open sun dried fish were 1.0×10¹ and 7.2×10³ for Total coliform, 0 and 4.5 × 10³ for Escherishia coli, 0 and 7.5 × 10³ for Salmonella, 0 and 5.7×10² for shigella, 4.0×10¹ and 6.1×10³ for Staphylococcus, 1.0×10¹ and 7.0×10² for vibrio. Qualitative evaluation of sensory properties showed higher acceptability of 3.8 for solar tent dried fish than 1.7 for open sun dried fish. It is concluded that promotion of solar tent drying in processing small fish species in Malawi would support small-scale fish processors to produce quality fish in terms of nutritive value, reduced microbial contamination, sensory acceptability and reduced moisture content.

Keywords: diplotaxodon, Malawi, open sun drying, solar tent drying

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955 Real-Time Inventory Management and Operational Efficiency in Manufacturing

Authors: Tom Wanyama

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We have developed a weight-based parts inventory monitoring system utilizing the Industrial Internet of Things (IIoT) to enhance operational efficiencies in manufacturing. The system addresses various challenges, including eliminating downtimes caused by stock-outs, preventing human errors in parts delivery and product assembly, and minimizing motion waste by reducing unnecessary worker movements. The system incorporates custom QR codes for simplified inventory tracking and retrieval processes. The generated data serves a dual purpose by enabling real-time optimization of parts flow within manufacturing facilities and facilitating retroactive optimization of stock levels for informed decision-making in inventory management. The pilot implementation at SEPT Learning Factory successfully eradicated data entry errors, optimized parts delivery, and minimized workstation downtimes, resulting in a remarkable increase of over 10% in overall equipment efficiency across all workstations. Leveraging the IIoT features, the system seamlessly integrates information into the process control system, contributing to the enhancement of product quality. This approach underscores the importance of effective tracking of parts inventory in manufacturing to achieve transparency, improved inventory control, and overall profitability. In the broader context, our inventory monitoring system aligns with the evolving focus on optimizing supply chains and maintaining well-managed warehouses to ensure maximum efficiency in the manufacturing industry.

Keywords: industrial Internet of things, industrial systems integration, inventory monitoring, inventory control in manufacturing

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954 The Effect of a Weed-Killer Sulfonylurea on Durum Wheat (Triticum Durum Desf)

Authors: L. Meksem Amara, M. Ferfar, N. Meksem, M. R. Djebar

Abstract:

The wheat is the cereal the most consumed in the world. In Algeria, the production of this cereal covers only 20 in 25 % of the needs for the country, the rest being imported. To improve the efficiency and the productivity of the durum wheat, the farmers turn to the use of pesticides: weed-killers, fungicides and insecticides. However this use often entrains losses of products more at least important contaminating the environment and all the food chain. Weed-killers are substances developed to control or destroy plants considered unwanted. That they are natural or produced by the human being (molecule of synthesis), the absorption and the metabolization of weed-killers by plants cause the death of these plants. In this work, we set as goal the evaluation of the effect of a weed-killer sulfonylurea, the CossackOD with various concentrations (0, 2, 4 and 9 µg) on variety of Triticum durum: Cirta. We evaluated the plant growth by measuring the leaves and root length, compared with the witness as well as the content of proline and analyze the level of one of the antioxydative enzymes: catalase, after 14 days of treatment. Sulfonylurea is foliar and root weed-killers inhibiting the acetolactate synthase: a vegetable enzyme essential to the development of the plant. This inhibition causes the ruling of the growth then the death. The obtained results show a diminution of the average length of leaves and roots this can be explained by the fact that the ALS inhibitors are more active in the young and increasing regions of the plant, what inhibits the cellular division and talks a limitation of the foliar and root’s growth. We also recorded a highly significant increase in the proline levels and a stimulation of the catalase activity. As a response to increasing the herbicide concentrations a particular increases in antioxidative mechanisms in wheat cultivar Cirta suggest that the high sensitivity of Cirta to this sulfonylurea herbicide is related to the enhanced production and oxidative damage of reactive oxygen species.

Keywords: sulfonylurea, triticum durum, oxydative stress, toxicity

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953 Biochemical Characterization and Structure Elucidation of a New Cytochrome P450 Decarboxylase

Authors: Leticia Leandro Rade, Amanda Silva de Sousa, Suman Das, Wesley Generoso, Mayara Chagas Ávila, Plinio Salmazo Vieira, Antonio Bonomi, Gabriela Persinoti, Mario Tyago Murakami, Thomas Michael Makris, Leticia Maria Zanphorlin

Abstract:

Alkenes have an economic appeal, especially in the biofuels field, since they are precursors for drop-in biofuels production, which have similar chemical and physical properties to the conventional fossil fuels, with no oxygen in their composition. After the discovery of the first P450 CYP152 OleTJE in 2011, reported with its unique property of decarboxylating fatty acids (FA), by using hydrogen peroxide as a cofactor and producing 1-alkenes as the main product, the scientific and technological interest in this family of enzymes vastly increased. In this context, the present work presents a new decarboxylase (OleTRN) with low similarity with OleTJE (32%), its biochemical characterization, and structure elucidation. As main results, OleTRN presented a high yield of expression and purity, optimum reaction conditions at 35 °C and pH from 6.5 to 8.0, and higher specificity for oleic acid. Besides that, structure-guided mutations were performed and according to the functional characterizations, it was observed that some mutations presented different specificity and chemoselectivity by varying the chain-length of FA substrates from 12 to 20 carbons. These results are extremely interesting from a biotechnological perspective as those characteristics could diversify the applications and contribute to designing better cytochrome P450 decarboxylases. Considering that peroxygenases have the potential activity of decarboxylating and hydroxylating fatty acids and that the elucidation of the intriguing mechanistic involved in the decarboxylation preferential from OleTJE is still a challenge, the elucidation of OleTRN structure and the functional characterizations of OleTRN and its mutants contribute to new information about CYP152. Besides that, the work also contributed to the discovery of a new decarboxylase with a different selectivity profile from OleTJE, which allows a wide range of applications.

Keywords: P450, decarboxylases, alkenes, biofuels

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952 A Case Study on the Drivers of Household Water Consumption for Different Socio-Economic Classes in Selected Communities of Metro Manila, Philippines

Authors: Maria Anjelica P. Ancheta, Roberto S. Soriano, Erickson L. Llaguno

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The main purpose of this study is to examine whether there is a significant relationship between socio-economic class and household water supply demand, through determining or verifying the factors governing water use consumption patterns of households from a sampling from different socio-economic classes in Metro Manila, the national capital region of the Philippines. This study is also an opportunity to augment the lack of local academic literature due to the very few publications on urban household water demand after 1999. In over 600 Metro Manila households, a rapid survey was conducted on their average monthly water consumption and habits on household water usage. The questions in the rapid survey were based on an extensive review of literature on urban household water demand. Sample households were divided into socio-economic classes A-B and C-D. Cluster analysis, dummy coding and outlier tests were done to prepare the data for regression analysis. Subsequently, backward stepwise regression analysis was used in order to determine different statistical models to describe the determinants of water consumption. The key finding of this study is that the socio-economic class of a household in Metro Manila is a significant factor in water consumption. A-B households consume more water in contrast to C-D families based on the mean average water consumption for A-B and C-D households are 36.75 m3 and 18.92 m3, respectively. The most significant proxy factors of socio-economic class that were related to household water consumption were examined in order to suggest improvements in policy formulation and household water demand management.

Keywords: household water uses, socio-economic classes, urban planning, urban water demand management

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951 Single and Combined Effects of Diclofenac and Ibuprofen on Daphnia Magna and Some Phytoplankton Species

Authors: Ramatu I. Sha’aba, Mathias A. Chia, Abdullahi B. Alhassan, Yisa A. Gana, Ibrahim M. Gadzama

Abstract:

Globally, Diclofenac (DLC) and Ibuprofen (IBU) are the most prescribed drugs due to their antipyretic and analgesic properties. They are, however, highly toxic at elevated doses, with the involvement of an already described oxidative stress pathway. As a result, there is rising concern about the ecological fate of analgesics on non-target organisms such as Daphnia magna and Phytoplankton species. Phytoplankton is a crucial component of the aquatic ecosystem that serves as the primary producer at the base of the food chain. However, the increasing presence and levels of micropollutants such as these analgesics can disrupt their community structure, dynamics, and ecosystem functions. This study presents a comprehensive series of the physiology, antioxidant response, immobilization, and risk assessment of Diclofenac and Ibuprofen’s effects on Daphnia magna and the Phytoplankton community using a laboratory approach. The effect of DLC and IBU at 27.16 µg/L and 20.89 µg/L, respectively, for a single exposure and 22.39 µg/L for combined exposure of DLC and IBU for the experimental setup. The antioxidant response increased with increasing levels of stress. The highest stressor to the organism was 1000 µg/L of DLC and 10,000 µg/L of IBU. Peroxidase and glutathione -S-transferase activity was higher for Diclofenac + Ibuprofen. The study showed 60% and 70% immobilization of the organism at 1000 g L-1 of DLC and IBU. The two drugs and their combinations adversely impacted Phytoplankton biomass with increased exposure time. However, combining the drugs resulted in more significant adverse effects on physiological and pigment content parameters. The risk assessment calculation for the risk quotient and toxic unit of the analgesic reveals from this study was RQ Diclofenac = 8.41, TU Diclofenac = 3.68, and RQ Ibuprofen = 718.05 and TU Ibuprofen = 487.70. Hence, these findings demonstrate that the current exposure concentrations of Diclofenac and Ibuprofen can immobilize D. magna. This study shows the dangers of multiple drugs in the aquatic environment because their combinations could have additive effects on the structure and functions of Phytoplankton and are capable of immobilizing D. magna.

Keywords: algae, analgesic drug, daphnia magna, toxicity

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950 Integrated Modeling of Transformation of Electricity and Transportation Sectors: A Case Study of Australia

Authors: T. Aboumahboub, R. Brecha, H. B. Shrestha, U. F. Hutfilter, A. Geiges, W. Hare, M. Schaeffer, L. Welder, M. Gidden

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The proposed stringent mitigation targets require an immediate start for a drastic transformation of the whole energy system. The current Australian energy system is mainly centralized and fossil fuel-based in most states with coal and gas-fired plants dominating the total produced electricity over the recent past. On the other hand, the country is characterized by a huge, untapped renewable potential, where wind and solar energy could play a key role in the decarbonization of the Australia’s future energy system. However, integrating high shares of such variable renewable energy sources (VRES) challenges the power system considerably due to their temporal fluctuations and geographical dispersion. This raises the concerns about flexibility gap in the system to ensure the security of supply with increasing shares of such intermittent sources. One main flexibility dimension to facilitate system integration of high shares of VRES is to increase the cross-sectoral integration through coupling of electricity to other energy sectors alongside the decarbonization of the power sector and reinforcement of the transmission grid. This paper applies a multi-sectoral energy system optimization model for Australia. We investigate the cost-optimal configuration of a renewable-based Australian energy system and its transformation pathway in line with the ambitious range of proposed climate change mitigation targets. We particularly analyse the implications of linking the electricity and transport sectors in a prospective, highly renewable Australian energy system.

Keywords: decarbonization, energy system modelling, renewable energy, sector coupling

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949 In vivo Activity of Pathogenic Bacteria on Natural Polyphenolic Compounds

Authors: Lubna Azmi, Ila Shukla, Shyam Sundar Gupta, Padam Kant, Ch. V. Rao

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Gastric ulcer is a major global health threat, and it is the leading cause of stomach cancer death worldwide. Helicobacter pylori bacteriumis the most important etiologic factor for gastric ulcer. This infection is highly pervasive in South Asian developing countries, especially in India, Nepal, Srilanka etc. due to diversification in geographic area. Pathophysiology of gastric mucosal damage associated with non-invasive bacterium has not justified in detail, but it leads to change in histopathology, immunochemistry of the gastric and duodenal reason of host. The mechanism responsible for bacteria tissue tropism and mucosal damage in stomach variance during the disease is not clearly described and understood scientifically in treatment and control of pathogenic organisms. Polyphenols are secondary metabolites of plants and are generally involved in defense against aggression by pathogens. 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one and 1-hydroxy-5,7-dimethoxy-2-naphthalene-carboxaldehyde are polyphenolic compound obtained from popular Indian medicinal plants ghavpatta (ArgeriaspeciosaLinn.f) andBael (Aeglemarmelos) have long been used in traditional Ayurvedic Indian medicine for various diseases. They have promising effects on ulcer, as detailed investigation has made in our laboratory. Therefore, the aim of present study is to explore membrane –dependent morphogenesis of H. pylori and associated apoptosis-mediated cell death. Based on this we analyzed immune gene expression in stomach of experimental animals with H. pylori, using quantitative reverse transcription polymerase chain reaction(q RT-PCR). This revealed rapid induction of prostaglandin, interferon I (INF-I), interferon II (INF-II) and INF-I associated genes in the infected animal. Ultrastructural changes associated with H. pylori will be taken for advanced studies. This investigation shows that the biomarkers eradicate H. pylori bacterium caused gastric ulcer which is a major risk factor for gastric cancer.

Keywords: gastric ulcer, Helicobacter pylori, immunochemistry, polyphenols

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948 Sources and Potential Ecological Risks of Heavy Metals in the Sediment Samples From Coastal Area in Ondo, Southwest Nigeria

Authors: Ogundele Lasun Tunde, Ayeku Oluwagbemiga Patrick

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Heavy metals are released into the sediments in aquatic environment from both natural and anthropogenic sources and they are considered as worldwide issue due to their deleterious ecological risks and food chain disruption. In this study, sediments samples were collected at three major sites (Awoye, Abereke and Ayetoro) along Ondo coastal area using VanVeen grab sampler. The concentrations of As, Cd, Cr, Cu, Fe, Mn, Ni, Pb, V and Zn were determined by employing Atomic Absorption Spectroscopy (AAS). The combined concentrations data were subjected to Positive Matrix Factorization (PMF) receptor approach for source identification and apportionment. The probable risks that might be posed by heavy metals in the sediment were estimated by potential and integrated ecological risks indices. Among the measured heavy metals, Fe had the average concentrations of 20.38 ± 2.86, 23.56 ± 4.16 and 25.32 ± 4.83 lg/g at Abereke, Awoye and Ayetoro sites, respectively. The PMF resulted in identification of four sources of heavy metals in the sediments. The resolved sources and their percentage contributions were oil exploration (39%), industrial waste/sludge (35%), detrital process (18%) and Mn-sources (8%). Oil exploration activities and industrial wastes are the major sources that contribute heavy metals into the coastal sediments. The major pollutants that posed ecological risks to the local aquatic ecosystem are As, Pb, Cr and Cd (40 B Ei ≤ 80) classifying the sites as moderate risk. The integrate risks values of Awoye, Abereke and Ayetoro are 231.2, 234.0 and 236.4, respectively suggesting that the study areas had a moderate ecological risk. The study showed the suitability of PMF receptor model for source identification of heavy metals in the sediments. Also, the intensive anthropogenic activities and natural sources could largely discharge heavy metals into the study area, which may increase the heavy metal contents of the sediments and further contribute to the associated ecological risk, thus affecting the local aquatic ecosystem.

Keywords: positive matrix factorization, sediments, heavy metals, sources, ecological risks

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947 Navigating Rough Seas: A Qualitative Exploration of National Sociotechnical Imaginaries of Myanmar’s Future Marine Fisheries

Authors: Hannes Groeneweg

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Myanmar is considered one of the largest fishing nations in the world. The country’s rapid economic and political reform process since 2011 entails both challenges and opportunities for its marine fishing sector. The development pathway of the sector remains unclear. Which future will eventually materialize is shaped and determined by the various visions and actions of the stakeholders engaging in political debates and decision-making. These visions can be conceptualized through the Science and Technology Studies (STS) concept of sociotechnical imaginaries. The research of this article is guided by the question of which imaginaries are currently relevant, who is propagating these imaginaries, and how are these imaginaries produced and contested. Using qualitative documentary analysis of policy documents, reports, and media articles as well as in-depth interviews with key stakeholders, three archetypical national sociotechnical imaginaries of Myanmar’s future marine fisheries were identified: The industrial scale extractivism imaginary views marine fishing sector as a driver for national economic growth and focuses on the industrial and technological development of the production chain, increasing yield and exports. Sustainable fishing management encompasses the vulnerability of marine ecosystems and views increasing efficient sustainability governance, planning, and management into existing fishing practices. In the traditional sufficiency fishing imaginary, small-scale fishing practices are viewed as an important livelihood practice for millions of coastal dwellers. The need to conserve them through strengthening the self-reliance, autonomy, and resilience of these communities is stressed. In national debates, the first two imaginaries are currently dominant. The imaginaries, as well as their contestations, are also linked to other critical political issues. The paper suggests that participatory decision-making processes are needed to create an inclusive imaginary of the future marine fishing sector.

Keywords: science and technology studies, sociotechnical imaginaries, marine fishing, knowledge coproduction, Myanmar

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946 RPM-Synchronous Non-Circular Grinding: An Approach to Enhance Efficiency in Grinding of Non-Circular Workpieces

Authors: Matthias Steffan, Franz Haas

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The production process grinding is one of the latest steps in a value-added manufacturing chain. Within this step, workpiece geometry and surface roughness are determined. Up to this process stage, considerable costs and energy have already been spent on components. According to the current state of the art, therefore, large safety reserves are calculated in order to guarantee a process capability. Especially for non-circular grinding, this fact leads to considerable losses of process efficiency. With present technology, various non-circular geometries on a workpiece must be grinded subsequently in an oscillating process where X- and Q-axis of the machine are coupled. With the approach of RPM-Synchronous Noncircular Grinding, such workpieces can be machined in an ordinary plung grinding process. Therefore, the workpieces and the grinding wheels revolutionary rate are in a fixed ratio. A non-circular grinding wheel is used to transfer its geometry onto the workpiece. The authors use a worldwide unique machine tool that was especially designed for this technology. Highest revolution rates on the workpiece spindle (up to 4500 rpm) are mandatory for the success of this grinding process. This grinding approach is performed in a two-step process. For roughing, a highly porous vitrified bonded grinding wheel with medium grain size is used. It ensures high specific material removal rates for efficiently producing the non-circular geometry on the workpiece. This process step is adapted by a force control algorithm, which uses acquired data from a three-component force sensor located in the dead centre of the tailstock. For finishing, a grinding wheel with a fine grain size is used. Roughing and finishing are performed consecutively among the same clamping of the workpiece with two locally separated grinding spindles. The approach of RPM-Synchronous Noncircular Grinding shows great efficiency enhancement in non-circular grinding. For the first time, three-dimensional non-circular shapes can be grinded that opens up various fields of application. Especially automotive industries show big interest in the emerging trend in finishing machining.

Keywords: efficiency enhancement, finishing machining, non-circular grinding, rpm-synchronous grinding

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945 Geophysical Approach in the Geological Characterization of a Dam Site: Case of the Chebabta-Dam, Meskiana, Oum El-Bouaghi

Authors: Benhammadi Hocine, Djamel Boubaya, Chaffai Hicham

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Meskiana Area is characterized by a semi-arid climate where the water supply for irrigation and industry is not sufficient as the priority goes for domestic use. To meet the increasing population growth and development, the authorities have considered building a new water retaining structure on some major temporary water streams. For this purpose Chebabta site on Oued Meskiana was chosen as the future dam site. It is large enough to store the desired volume of water. This study comes to investigate the conditions of the site and the adequacy of the ground as a foundation for the projected dam. The conditions of the site include the geological structure and mainly the presence of discontinuities in the formation on which the dam will be built, the nature of the lithologies under the foundation and the future lake, and the presence of any hazard. This site characterization is usually carried out using different methods in order to highlight any underground buried problematic structure. In this context, the different geophysical technics remain the most used ones. Three geophysical methods were used in the case of the Chebabta dam site, namely, electric survey, seismic refraction, and tomography. The choice of the technics and the location of the scan line was made on the basis of the available geological data. In this sense, profiles have been established on both banks of Oued Meskiana. The obtained results have allowed a better characterization of the geological structure, defining the limit between the surface cover and the bedrock, which is, in other words, the limit between the weathered zone and the bedrock. Their respective thicknesses were also determined by seismic refraction and electrical resistivity sounding. However, the tomography imaging technic has succeeded in positioning a fault structure passing through the right bank of the wadi.

Keywords: dam site, fault, geophysic, investigation, Meskiana

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944 DNA-Polycation Condensation by Coarse-Grained Molecular Dynamics

Authors: Titus A. Beu

Abstract:

Many modern gene-delivery protocols rely on condensed complexes of DNA with polycations to introduce the genetic payload into cells by endocytosis. In particular, polyethyleneimine (PEI) stands out by a high buffering capacity (enabling the efficient condensation of DNA) and relatively simple fabrication. Realistic computational studies can offer essential insights into the formation process of DNA-PEI polyplexes, providing hints on efficient designs and engineering routes. We present comprehensive computational investigations of solvated PEI and DNA-PEI polyplexes involving calculations at three levels: ab initio, all-atom (AA), and coarse-grained (CG) molecular mechanics. In the first stage, we developed a rigorous AA CHARMM (Chemistry at Harvard Macromolecular Mechanics) force field (FF) for PEI on the basis of accurate ab initio calculations on protonated model pentamers. We validated this atomistic FF by matching the results of extensive molecular dynamics (MD) simulations of structural and dynamical properties of PEI with experimental data. In a second stage, we developed a CG MARTINI FF for PEI by Boltzmann inversion techniques from bead-based probability distributions obtained from AA simulations and ensuring an optimal match between the AA and CG structural and dynamical properties. In a third stage, we combined the developed CG FF for PEI with the standard MARTINI FF for DNA and performed comprehensive CG simulations of DNA-PEI complex formation and condensation. Various technical aspects which are crucial for the realistic modeling of DNA-PEI polyplexes, such as options of treating electrostatics and the relevance of polarizable water models, are discussed in detail. Massive CG simulations (with up to 500 000 beads) shed light on the mechanism and provide time scales for DNA polyplex formation independence of PEI chain size and protonation pattern. The DNA-PEI condensation mechanism is shown to primarily rely on the formation of DNA bundles, rather than by changes of the DNA-strand curvature. The gained insights are expected to be of significant help for designing effective gene-delivery applications.

Keywords: DNA condensation, gene-delivery, polyethylene-imine, molecular dynamics.

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