Search results for: transient stability
1126 Modeling Fertility and Production of Hazelnut Cultivars through the Artificial Neural Network under Climate Change of Karaj
Authors: Marziyeh Khavari
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In recent decades, climate change, global warming, and the growing population worldwide face some challenges, such as increasing food consumption and shortage of resources. Assessing how climate change could disturb crops, especially hazelnut production, seems crucial for sustainable agriculture production. For hazelnut cultivation in the mid-warm condition, such as in Iran, here we present an investigation of climate parameters and how much they are effective on fertility and nut production of hazelnut trees. Therefore, the climate change of the northern zones in Iran has investigated (1960-2017) and was reached an uptrend in temperature. Furthermore, the descriptive analysis performed on six cultivars during seven years shows how this small-scale survey could demonstrate the effects of climate change on hazelnut production and stability. Results showed that some climate parameters are more significant on nut production, such as solar radiation, soil temperature, relative humidity, and precipitation. Moreover, some cultivars have produced more stable production, for instance, Negret and Segorbe, while the Mervill de Boliver recorded the most variation during the study. Another aspect that needs to be met is training and predicting an actual model to simulate nut production through a neural network and linear regression simulation. The study developed and estimated the ANN model's generalization capability with different criteria such as RMSE, SSE, and accuracy factors for dependent and independent variables (environmental and yield traits). The models were trained and tested while the accuracy of the model is proper to predict hazelnut production under fluctuations in weather parameters.Keywords: climate change, neural network, hazelnut, global warming
Procedia PDF Downloads 1331125 The Rational Design of Original Anticancer Agents Using Computational Approach
Authors: Majid Farsadrooh, Mehran Feizi-Dehnayebi
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Serum albumin is the most abundant protein that is present in the circulatory system of a wide variety of organisms. Although it is a significant macromolecule, it can contribute to osmotic blood pressure and also, plays a superior role in drug disposition and efficiency. Molecular docking simulation can improve in silico drug design and discovery procedures to propound a lead compound and develop it from the discovery step to the clinic. In this study, the molecular docking simulation was applied to select a lead molecule through an investigation of the interaction of the two anticancer drugs (Alitretinoin and Abemaciclib) with Human Serum Albumin (HSA). Then, a series of new compounds (a-e) were suggested using lead molecule modification. Density functional theory (DFT) including MEP map and HOMO-LUMO analysis were used for the newly proposed compounds to predict the reactivity zones on the molecules, stability, and chemical reactivity. DFT calculation illustrated that these new compounds were stable. The estimated binding free energy (ΔG) values for a-e compounds were obtained as -5.78, -5.81, -5.95, -5,98, and -6.11 kcal/mol, respectively. Finally, the pharmaceutical properties and toxicity of these new compounds were estimated through OSIRIS DataWarrior software. The results indicated no risk of tumorigenic, irritant, or reproductive effects and mutagenicity for compounds d and e. As a result, compounds d and e, could be selected for further study as potential therapeutic candidates. Moreover, employing molecular docking simulation with the prediction of pharmaceutical properties helps to discover new potential drug compounds.Keywords: drug design, anticancer, computational studies, DFT analysis
Procedia PDF Downloads 781124 Electrochemical Sensor Based on Poly(Pyrogallol) for the Simultaneous Detection of Phenolic Compounds and Nitrite in Wastewater
Authors: Majid Farsadrooh, Najmeh Sabbaghi, Seyed Mohammad Mostashari, Abolhasan Moradi
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Phenolic compounds are chief environmental contaminants on account of their hazardous and toxic nature on human health. The preparation of sensitive and potent chemosensors to monitor emerging pollution in water and effluent samples has received great consideration. A novel and versatile nanocomposite sensor based on poly pyrogallol is presented for the first time in this study, and its electrochemical behavior for simultaneous detection of hydroquinone (HQ), catechol (CT), and resorcinol (RS) in the presence of nitrite is evaluated. The physicochemical characteristics of the fabricated nanocomposite were investigated by emission-scanning electron microscopy (FE-SEM), energy-dispersive X-ray spectroscopy (EDS), and Brunauer-Emmett-Teller (BET). The electrochemical response of the proposed sensor to the detection of HQ, CT, RS, and nitrite is studied using cyclic voltammetry (CV), chronoamperometry (CA), differential pulse voltammetry (DPV), and electrochemical impedance spectroscopy (EIS). The kinetic characterization of the prepared sensor showed that both adsorption and diffusion processes can control reactions at the electrode. In the optimized conditions, the new chemosensor provides a wide linear range of 0.5-236.3, 0.8-236.3, 0.9-236.3, and 1.2-236.3 μM with a low limit of detection of 21.1, 51.4, 98.9, and 110.8 nM (S/N = 3) for HQ, CT and RS, and nitrite, respectively. Remarkably, the electrochemical sensor has outstanding selectivity, repeatability, and stability and is successfully employed for the detection of RS, CT, HQ, and nitrite in real water samples with the recovery of 96.2%–102.4%, 97.8%-102.6%, 98.0%–102.4% and 98.4%–103.2% for RS, CT, HQ, and nitrite, respectively. These outcomes illustrate that poly pyrogallol is a promising candidate for effective electrochemical detection of dihydroxybenzene isomers in the presence of nitrite.Keywords: electrochemical sensor, poly pyrogallol, phenolic compounds, simultaneous determination
Procedia PDF Downloads 681123 Patient’s Knowledge and Use of Sublingual Glyceryl Trinitrate Therapy in Taiping Hospital, Malaysia
Authors: Wan Azuati Wan Omar, Selva Rani John Jasudass, Siti Rohaiza Md. Saad
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Introduction & objective: The objectives of this study were to assess patient’s knowledge of appropriate sublingual glyceryl trinitrate (GTN) use as well as to investigate how patients commonly store and carry their sublingual GTN tablets. Methodology: This was a cross-sectional survey, using a validated researcher-administered questionnaire. The study involved cardiac patients receiving sublingual GTN attending the outpatient and inpatient departments of Taiping Hospital, a non-academic public care hospital. The minimum calculated sample size was 92, but 100 patients were conveniently sampled. Respondents were interviewed on 3 areas, including demographic data, knowledge and use of sublingual GTN. Eight items were used to calculate each subject’s knowledge score and six items were used to calculate use score. Results: Of the 96 patients who consented to participate, majority (96.9%) were well aware of the indication of sublingual GTN. With regards to the mechanism of action of sublingual GTN, 73 (76%) patients did not know how the medication works. Majority of the patients (66.7%) knew about the proper storage of the tablet. In relation to the maximum number of sublingual GTN tablets that can be taken during each angina episode, 36.5% did not know that up to 3 tablets of sublingual GTN can be taken during each episode of angina. Fifty four (56.2%) patients were not aware that they need to replace sublingual GTN every 8 weeks after receiving the tablets. Majority (69.8%) of the patients demonstrated lack of knowledge with regards to the use of sublingual GTN as prevention of chest pain. Conclusion: Overall, patients’ knowledge regarding the self administration of sublingual GTN is still inadequate. The findings support the need for more frequent reinforcement of patient education, especially in the areas of preventive use, storage and drug stability.Keywords: glyceryl trinitrate, knowledge, adherence, patient education
Procedia PDF Downloads 3991122 Application of Biosensors in Forensic Analysis
Authors: Shirin jalili, Hadi Shirzad, Samaneh Nabavi, Somayeh Khanjani
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Biosensors in forensic analysis are ideal biological tools that can be used for rapid and sensitive initial screening and testing to detect of suspicious components like biological and chemical agent in crime scenes. The wide use of different biomolecules such as proteins, nucleic acids, microorganisms, antibodies and enzymes makes it possible. These biosensors have great advantages such as rapidity, little sample manipulation and high sensitivity, also Because of their stability, specificity and low cost they have become a very important tool to Forensic analysis and detection of crime. In crime scenes different substances such as rape samples, Semen, saliva fingerprints and blood samples, act as a detecting elements for biosensors. On the other hand, successful fluid recovery via biosensor has the propensity to yield a highly valuable source of genetic material, which is important in finding the suspect. Although current biological fluid testing techniques are impaired for identification of body fluids. But these methods have disadvantages. For example if they are to be used simultaneously, Often give false positive result. These limitations can negatively result the output of a case through missed or misinterpreted evidence. The use of biosensor enable criminal researchers the highly sensitive and non-destructive detection of biological fluid through interaction with several fluid-endogenous and other biological and chemical contamination at the crime scene. For this reason, using of the biosensors for detecting the biological fluid found at the crime scenes which play an important role in identifying the suspect and solving the criminal.Keywords: biosensors, forensic analysis, biological fluid, crime detection
Procedia PDF Downloads 11211121 Evaluating the Performance of 28 EU Member Countries on Health2020: A Data Envelopment Analysis Evaluation of the Successful Implementation of Policies
Authors: Elias K. Maragos, Petros E. Maravelakis, Apostolos I. Linardis
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Health2020 is a promising framework of policies provided by the World Health Organization (WHO) and aiming to diminish the health and well-being inequalities among the citizens of the European Union (EU) countries. The major demographic, social and environmental changes, in addition to the resent economic crisis prevent the unobstructed and successful implementation of this framework. The unemployment rates and the percentage of people at risk of poverty have increased among the citizens of EU countries. At the same time, the adopted fiscal, economic policies do not help governments to serve their social role and mitigate social and health inequalities. In those circumstances, there is a strong pressure to organize all health system resources efficiently and wisely. In order to provide a unified and value-based framework of valuation, we propose a valuation framework using data envelopment analysis (DEA) and dynamic DEA. We believe that the adopted methodology could provide a robust tool which can capture the degree of success with which policies have been implemented and is capable to determine which of the countries developed the requested policies efficiently and which of the countries have been lagged. Using the proposed methodology, we evaluated the performance of 28 EU member-countries in relation to the Health2020 peripheral targets. We adopted several versions of evaluation, measuring the effectiveness and the efficiency of EU countries from 2011 to 2016. Our results showed stability in technological changes and revealed a group of countries which were benchmarks in most of the years for the inefficient countries.Keywords: DEA, Health2020, health inequalities, malmquist index, policies evaluation, well-being
Procedia PDF Downloads 1441120 Toward Sustainable Solutions: Indonesia's Humanitarian Approach to the Rohingya Refugee Crisis
Authors: Hengki
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This study explores Indonesia's approach to addressing the Rohingya refugee crisis, emphasizing its efforts to balance humanitarian principles with national and regional challenges. Employing a qualitative, normative legal analysis, the research integrates data from government reports, ASEAN and UN documents, and prior studies. Indonesia's strategies include facilitating temporary shelter, promoting education for refugee children, and advancing international cooperation through partnerships with United Nations High Commissioner for Refugees (UNHCR) and International Organization for Migration (IOM). While not a signatory to the 1951 Refugee Convention, Indonesia adheres to the principle of non-refoulement and seeks to address the crisis through its Presidential Regulation No. 125/2016, quiet diplomacy, and ASEAN-led initiatives. Despite these efforts, challenges persist, such as limited legal frameworks, coordination barriers between government levels, and slow regional collaboration. The study underscores the urgency of developing sustainable solutions, including revising domestic policies, enhancing ASEAN's collective response, and aligning with international standards. By addressing these challenges, Indonesia can not only uphold refugee rights but also promote regional stability and human rights values. This research contributes to understanding the complexities of refugee management in Indonesia and offers a foundation for future studies aimed at refining policies and strategies.Keywords: rohingya refugees, indonesia, humanitarian aid, international collaboration, refugee law
Procedia PDF Downloads 41119 Partnering With Key Stakeholders for Successful Implementation of Inhaled Analgesia for Specific Emergency Department Presentations
Authors: Sarah Hazelwood, Janice Hay
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Methoxyflurane is an inhaled analgesic administered via a disposable inhaler, which has been used in Australia for 40 years for the management of pain in children & adults. However, there is a lack of data for methoxyflurane as a frontline analgesic medication within the emergency department (ED). This study will investigate the usefulness of methoxyflurane in a private inner-city ED. The study concluded that the inclusion of all key stakeholders in the prescribing, administering & use of this new process led to comprehensive uptake & vastly positive outcomes for consumer & health professionals. Method: A 12-week prospective pilot study was completed utilizing patients presenting to the ED in pain (numeric pain rating score > 4) that fit the requirement of methoxyflurane use (as outlined in the Australian Prescriber information package). Nurses completed a formatted spreadsheet for each interaction where methoxyflurane was used. Patient demographics, day, time, initial numeric pain score, analgesic response time, the reason for use, staff concern (free text), & patient feedback (free text), & discharge time was documented. When clinical concern was raised, the researcher retrieved & reviewed patient notes. Results: 140 methoxyflurane inhalers were used. 60% of patients were 31 years of age & over (n=82) with 16% aged 70+. The gender split; 51% male: 49% female. Trauma-related pain (57%) saw the highest use of administration, with the evening hours (1500-2259) seeing the greatest numbers used (39%). Tuesday, Thursday & Sunday shared the highest daily use throughout the study. A minimum numerical pain score of 4/10 (n=13, 9%), with the ranges of 5 - 7/10 (moderate pain) being given by almost 50% of patients. Only 3 instances of pain scores increased post use of methoxyflurane (all other entries showed pain score < initial rating). Patients & staff noted obvious analgesic response within 3 minutes (n= 96, 81%, of administration). Nurses documented a change in patient vital signs for 4 of the 15 patient-related concerns; the remaining concerns were due to “gagging” on the taste, or “having a coughing episode”; one patient tried to leave the department before the procedure was attended (very euphoric state). Upon review of the staff concerns – no adverse events occurred & return to therapeutic vitals occurred within 10 minutes. Length of stay for patients was compared with similar presentations (such as dislocated shoulder or ankle fracture) & saw an average 40-minute decrease in time to discharge. Methoxyflurane treatment was rated “positively” by > 80% of patients – with remaining feedback related to mild & transient concerns. Staff similarly noted a positive response to methoxyflurane as an analgesic & as an added tool for frontline analgesic purposes. Conclusion: Methoxyflurane should be used on suitable patient presentations requiring immediate, short term pain relief. As a highly portable, non-narcotic avenue to treat pain this study showed obvious therapeutic benefit, positive feedback, & a shorter length of stay in the ED. By partnering with key stake holders, this study determined methoxyflurane use decreased work load, decreased wait time to analgesia, and increased patient satisfaction.Keywords: analgesia, benefits, emergency, methoxyflurane
Procedia PDF Downloads 1241118 The Effect of Ceramic Powder on Compacting Concrete
Authors: Yeshanbel Mekuryaw Mulu
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Concrete technology is advanced through time, and self-compacting concrete is one among many advancements in the concrete industry. The high powder content of self-compacting concrete (SCC) mixtures is needed to maintain adequate stability/cohesion of the mixture and thus improve segregation. It is not ideal to use high cement content to satisfy the need for high powder, as it will increase the cost and have other adverse effects on concrete properties. The main objective of the study is to investigate WCP pozzolanic characteristics and evaluate SCC properties by partially replacing cement with 5%, 10%, 15% and 20% WCP. Two experimental stages are involved in the study. The effect of using WCP on the fresh and hardened properties of SCC is investigated in the second stage, then the optimum waste ceramic powder percentage is selected. ASTM C-618 standard is used to evaluate the pozzolanic property of the WCP. Based on the standard, the WCP is classified as Class-N pozzolanic material. The WCP is distinguished by the size and chemical composition of its fine particles, which are primarily SiO₂ and Al₂O₃. 15% WCP fulfills flow-ability, filling-ability, passing-ability and segregation resistance of the fresh properties of the SCC. 20% replacement of WCP doesn’t satisfy the flow-ability of the SCC which is 540mm by slump flow test.10% of WCP incorporation gives satisfactory hardened properties of SCC. The 10% replacement is the optimum percentage replacement which satisfies both the fresh and hardened properties of the SCC. Therefore, the outcome of the investigation indicates WCP is a very strong candidate to be used as cement replacing material to manufacture SCC effectively with satisfied fresh and hardened concrete properties.Keywords: elf-compacting concrete (SCC), waste ceramic powder (WCP), pozzolanic property, segregation
Procedia PDF Downloads 81117 The Effect of Development of Two-Phase Flow Regimes on the Stability of Gas Lift Systems
Authors: Khalid. M. O. Elmabrok, M. L. Burby, G. G. Nasr
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Flow instability during gas lift operation is caused by three major phenomena – the density wave oscillation, the casing heading pressure and the flow perturbation within the two-phase flow region. This paper focuses on the causes and the effect of flow instability during gas lift operation and suggests ways to control it in order to maximise productivity during gas lift operations. A laboratory-scale two-phase flow system to study the effects of flow perturbation was designed and built. The apparatus is comprised of a 2 m long by 66 mm ID transparent PVC pipe with air injection point situated at 0.1 m above the base of the pipe. This is the point where stabilised bubbles were visibly clear after injection. Air is injected into the water filled transparent pipe at different flow rates and pressures. The behavior of the different sizes of the bubbles generated within the two-phase region was captured using a digital camera and the images were analysed using the advanced image processing package. It was observed that the average maximum bubbles sizes increased with the increase in the length of the vertical pipe column from 29.72 to 47 mm. The increase in air injection pressure from 0.5 to 3 bars increased the bubble sizes from 29.72 mm to 44.17 mm and then decreasing when the pressure reaches 4 bars. It was observed that at higher bubble velocity of 6.7 m/s, larger diameter bubbles coalesce and burst due to high agitation and collision with each other. This collapse of the bubbles causes pressure drop and reverse flow within two phase flow and is the main cause of the flow instability phenomena.Keywords: gas lift instability, bubbles forming, bubbles collapsing, image processing
Procedia PDF Downloads 4211116 The Role of Online Social Networks in Social Movements: Social Polarization and Violations against Social Unity and Privacy of Individuals in Turkey
Authors: Tolga Yazıcı
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As a matter of the fact that online social networks like Twitter, Facebook and MySpace have experienced an extensive growth in recent years. Social media offers individuals with a tool for communicating and interacting with one another. These social networks enable people to stay in touch with other people and express themselves. This process makes the users of online social networks active creators of content rather than being only consumers of traditional media. That’s why millions of people show strong desire to learn the methods and tools of digital content production and necessary communication skills. However, the booming interest in communication and interaction through online social networks and high level of eagerness to invent and implement the ways to participate in content production raise some privacy and security concerns. This presentation aims to open the assumed revolutionary, democratic and liberating nature of the online social media up for discussion by reviewing some recent political developments in Turkey. Firstly, the role of Internet and online social networks in mobilizing collective movements through social interactions and communications will be questioned. Secondly, some cases from Gezi and Okmeydanı Protests and also December 17-25 period will be presented in order to illustrate misinformation and manipulation in social media and violation of individual privacy through online social networks in order to damage social unity and stability contradictory to democratic nature of online social networking.Keywords: online social media networks, democratic participation, social movements, social polarization, privacy of individuals, Turkey
Procedia PDF Downloads 3431115 Polyvinyl Alcohol Processed Templated Polyaniline Films: Preparation, Characterization and Assessment of Tensile Strength
Authors: J. Subbalakshmi, G. Dhruvasamhith, S. M. Hussain
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Polyaniline (PANI) is one of the most extensively studied material among the conducting polymers due to its simple synthesis by chemical and electrochemical routes. PANIs have advantages of chemical stability and high conductivity making their commercial applications quite attractive. However, to our knowledge, very little work has been reported on the tensile strength properties of templated PANIs processed with polyvinyl alcohol and also, detailed study has not been carried out. We have investigated the effect of small molecule and polymers as templates on PANI. Stable aqueous colloidal suspensions of trisodium citrate (TSC), poly(ethylenedioxythiophene)-polystyrene sulfonate (PEDOT-PSS), and polyethylene glycol (PEG) templated PANIs were prepared through chemical synthesis, processed with polyvinyl alcohol (PVA) and were fabricated into films by solution casting. Absorption and infra-red spectra were studied to gain insight into the possible molecular interactions. Surface morphology was studied through scanning electron microscope and optical microscope. Interestingly, tensile testing studies revealed least strain for pure PVA when compared to the blends of templated PANI. Furthermore, among the blends, TSC templated PANI possessed maximum elasticity. The ultimate tensile strength for PVA processed, PEG-templated PANI was found to be five times more than other blends considered in this study. We establish structure–property correlation with morphology, spectral characterization and tensile testing studies.Keywords: surface morphology, processed films, polyvinyl alcohol, templated polyanilines, tensile testing
Procedia PDF Downloads 2141114 Solid-State Synthesis Approach and Optical study of Red Emitting Phosphors Li₃BaSrxCa₁₋ₓEu₂.₇Gd₀.₃(MoO₄)₈ for White LEDs
Authors: Priyansha Sharma, Sibani Mund, Sivakumar Vaidyanathan
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Solid-state synthesis methods were used for the synthesis of pure red emissive Li¬3BaSrxCa(1-x)Eu2.7Gd0.3(MoO4)8 (x = 0.0 to 1.0) phosphors, XRD, SEM, and FTIR spectra were used to characterize the materials, and their optical properties were thoroughly investigated. PL studies were examined at different excitations 230 nm, 275nm, 465nm, and 395 nm. All the spectra show similar emissions with the highest transition at 616 nm due to ED transition. The given phosphor Li¬3BaSr0.25Ca0.75Eu2.7Gd0.3(MoO4)8 shows the highest intensity and is thus chosen for the temperature-dependent and Quantum yield study. According to the PL investigation, the phosphor-containing Eu3+ emits red light due to the (5D0 7F2) transition. The excitation analysis shows that all of the Eu3+ activated phosphors exhibited broad absorption due to the charge transfer band, O2-Mo6+, O2-Eu3+ transition, as well as narrow absorption bands related to the Eu3+ ion's 4f-4f electronic transition. Excitation spectra show Charge transfer band at 275 nm shows the highest intensity. The primary band in the spectra refers to Eu3+ ions occupying the lattice's non-centrosymmetric location. All of the compositions are monoclinic crystal structures with space group C2/c and match with reference powder patterns. The thermal stability of the 3BaSr0.25Ca0.75Eu2.7Gd0.3(MoO4)8 phosphor was investigated at (300 k- 500 K) as well as at low temperature from (20 K to 275 K) to be utilized for red and white LED fabrication. The Decay Lifetime of all the phosphor was measured. The best phosphor was used for White and Red LED fabrication.Keywords: PL, phosphor, quantum yield, white LED
Procedia PDF Downloads 761113 Simultaneous Determination of Six Characterizing/Quality Parameters of Biodiesels via 1H NMR and Multivariate Calibration
Authors: Gustavo G. Shimamoto, Matthieu Tubino
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The characterization and the quality of biodiesel samples are checked by determining several parameters. Considering a large number of analysis to be performed, as well as the disadvantages of the use of toxic solvents and waste generation, multivariate calibration is suggested to reduce the number of tests. In this work, hydrogen nuclear magnetic resonance (1H NMR) spectra were used to build multivariate models, from partial least squares (PLS) regression, in order to determine simultaneously six important characterizing and/or quality parameters of biodiesels: density at 20 ºC, kinematic viscosity at 40 ºC, iodine value, acid number, oxidative stability, and water content. Biodiesels from twelve different oils sources were used in this study: babassu, brown flaxseed, canola, corn, cottonseed, macauba almond, microalgae, palm kernel, residual frying, sesame, soybean, and sunflower. 1H NMR reflects the structures of the compounds present in biodiesel samples and showed suitable correlations with the six parameters. The PLS models were constructed with latent variables between 5 and 7, the obtained values of r(cal) and r(val) were greater than 0.994 and 0.989, respectively. In addition, the models were considered suitable to predict all the six parameters for external samples, taking into account the analytical speed to perform it. Thus, the alliance between 1H NMR and PLS showed to be appropriate to characterize and evaluate the quality of biodiesels, reducing significantly analysis time, the consumption of reagents/solvents, and waste generation. Therefore, the proposed methods can be considered to adhere to the principles of green chemistry.Keywords: biodiesel, multivariate calibration, nuclear magnetic resonance, quality parameters
Procedia PDF Downloads 5421112 Nourishing the Hive: The Interplay of Nutrition, Gene Expression, and Queen Egg-Laying in Honeybee Colonies
Authors: Damien P. Fevre, Peter K. Dearden
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Honeybee population sustainability is a critical concern for environmental stability and human food security. The success of a colony relies heavily on the egg-laying capacity of the queen, as it determines the production of thousands of worker bees who, in turn, perform essential functions in foraging and transforming food to make it digestible for the colony. The main sources of nutrition for honeybees are nectar, providing carbohydrates, and pollen, providing protein. This study delves into the impact of the proportion of these macronutrients on the food consumption patterns of nurse bees responsible for feeding the queen and how it affects the characteristics of the eggs produced. Using nutritional geometry, qRT-PCR, and RNA-seq analysis, this study sheds light on the pivotal role of nutrition in influencing gene expression in nurse bees, honeybee queen egg-laying capacity and embryonic development. Interestingly, while nutrition is crucial, the queen's genotype plays an even more significant role in this complex relationship, highlighting the importance of genotype-by-environment interactions. Understanding the interplay between genotype and nutrition is key to optimizing beekeeping management and strategic queen breeding practices. The findings from this study have significant implications for beekeeping practices, emphasizing the need for an appropriate nutrition to support the social nutrition of Apis mellifera. Implementing these insights can lead to improved colony health, increased productivity, and sustainable honeybee conservation efforts.Keywords: honeybee, egg-laying, nutrition, transcriptomics
Procedia PDF Downloads 1011111 Formulation, Evaluation and Statistical Optimization of Transdermal Niosomal Gel of Atenolol
Authors: Lakshmi Sirisha Kotikalapudi
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Atenolol, the widely used antihypertensive drug is ionisable and degrades in the acidic environment of the GIT lessening the bioavailability. Transdermal route may be selected as an alternative to enhance the bioavailability. Half-life of the drug is 6-7 hours suggesting the requirement of prolonged release of the drug. The present work of transdermal niosomal gel aims to extend release of the drug and increase the bioavailability. Ethanol injection method was used for the preparation of niosomes using span-60 and cholesterol at different molar ratios following central composite design. The prepared niosomes were characterized for size, zeta-potential, entrapment efficiency, drug content and in-vitro drug release. Optimized formulation was selected by statistically analyzing the results obtained using the software Stat-Ease Design Expert. The optimized formulation also showed high drug retention inside the vesicles over a period of three months at a temperature of 4 °C indicating stability. Niosomes separated as a pellet were dried and incorporated into the hydrogel prepared using chitosan a natural polymer as a gelling agent. The effect of various chemical permeation enhancers was also studied over the gel formulations. The prepared formulations were characterized for viscosity, pH, drug release using Franz diffusion cells, and skin irritation test as well as in-vivo pharmacological activities. Atenolol niosomal gel preparations showed the prolonged release of the drug and pronounced antihypertensive activity indicating the suitability of niosomal gel for topical and systemic delivery of atenolol.Keywords: atenolol, chitosan, niosomes, transdermal
Procedia PDF Downloads 2971110 USTTB (UCRC) Financial Management, Strengths and Weaknesses
Authors: Samba Lamine Cisse, Cheick Oumar Tangara, Seynabou Sissoko, Mahamadou Diakite, Seydou Doumbia
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Background: Financial management of a scientific research center is a crucial element in achieving ambitious scientific goals. It can be a driving force for research success, but it also has shortcomings that are important to understand. This study focuses on the crucial aspects of financial management in the context of scientific research centers, more specifically the USTTB (UCRC) in Mali in terms of strengths and weaknesses. Methodology: This study concerns the case of the UCRC, one of the USTTB's research centers. It is a qualitative study based on years of experience in project management at the USTTB, and on analyses and interpretations of everyday activities. Result: It offers practical recommendations for improving the financial stability of research institutions, thereby contributing to their mission of promoting scientific research and innovation. Scientific research centers play a crucial role in the development of knowledge, and their effective operation largely depends on the appropriate management of their financial resources. It begins with an in-depth analysis of UCRC's typical financial structure, highlighting its types and sources of funding, followed by an analysis of the strengths and weaknesses of its current financial management system. Conclusion: Financial management of a scientific research center is essential to ensure the continuity of research activities, the development of innovative projects and the achievement of scientific objectives. Adaptive financial management focused on efficiency, diversification of funding and risk control. They are essential to meeting these challenges and fostering excellence in scientific research.Keywords: financial, management, strengths, weaknesses, recommendations
Procedia PDF Downloads 231109 Design Considerations for the Construction of an Open Decontamination Facility for Managing Civil Emergencies
Authors: Sarmin, S., Ologuin, R.S.
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Background: Rapid population growth and land constraints in Singapore results in a possible situation in which we face a higher number of casualties and lack of operational space in healthcare facilities during disasters and HAZMAT events, collectively known as Civil Emergencies. This creates a need for available working space within hospital grounds to be amphibious or multi-functional, to ensure the institution’s capability to respond efficiently to Civil Emergencies. The Emergency Department (ED) mitigates this issue by converting the Ambulance Assembly Area used during peacetime into an Open Decontamination Facility (ODF) during Civil Emergency Response, for decontamination of casualties before they proceed to treatment areas into Ambulance Assembly Area used during peacetime. Aims: To effectively operationalize the Open Decontamination Facility (ODF) through the reduction of manual handling. Methods: From past experiences on Civil Emergency exercises, it was labor-intensive for staff to set up the Open Decontamination Facility (ODF). Manual handling to set up the Decontamination lanes by bringing down the curtains and supply of water was required to be turned on. Conclusion: The effectiveness of the design construction of an Open Decontamination Facility (ODF) is based on the use of automation of bringing down the curtains on the various lanes. The use of control panels for water supply to decontaminate patients. Safety within the ODF was considered with the installation of panic buttons, intercom for staff communication, and perimeter curtains were installed with stability arm to manage the condition with high wind velocity.Keywords: civil emergencies, disaster, emergency department, Hazmat
Procedia PDF Downloads 1001108 Gratitude, Forgiveness and Relationship Satisfaction in Dating College Students: A Parallel Multiple Mediator Model
Authors: Qinglu Wu, Anna Wai-Man Choi, Peilian Chi
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Gratitude is one individual strength that not only facilitates the mental health, but also fosters the relationship satisfaction in the romantic relationship. In terms of moral effect theory and stress-and-coping theory of forgiveness, present study not only investigated the association between grateful disposition and relationship satisfaction, but also explored the mechanism by comprehensively examining the potential mediating roles of three profiles of forgiveness (trait forgivingness, decisional forgiveness, emotional forgiveness), another character strength that highly related to the gratitude and relationship satisfaction. Structural equation modeling was used to conduct the multiple mediator model with a sample of 103 Chinese college students in dating relationship (39 male students and 64 female students, Mage = 19.41, SD = 1.34). Findings displayed that both gratitude and relationship satisfaction positively correlated with decisional forgiveness and emotional forgiveness. Emotional forgiveness was the only mediator, and it completely mediated the relationship between gratitude and relationship satisfaction. Gratitude was helpful in enhancing individuals’ perception of satisfaction in romantic relationship through replacing negative emotions toward partners with positive ones after transgression in daily life. It highlighted the function of emotional forgiveness in personal healing and peaceful state, which is important to the perception of satisfaction in relationship. Findings not only suggested gratitude could provide a stability for forgiveness, but also the mechanism of prosocial responses or positive psychological processes on relationship satisfaction. The significant roles of gratitude and emotional forgiveness could be emphasized in the intervention working on the romantic relationship development or reconciliation.Keywords: decisional forgiveness, emotional forgiveness, gratitude, relationship satisfaction, trait forgivingness
Procedia PDF Downloads 2731107 Exploring a Net-Metering Policy Towards Solar Energy Technology Adoption and Sustainability
Authors: Jane Osei, Kerry Brown, Mehran Nejati
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Numerous studies have established that solar energy is the second most prevalent form of alternative renewable energy globally, particularly in regions with abundant sunlight. The adoption and ongoing sustainability of solar technology are pivotal for the transition to renewable energy sources. However, the literature indicates that some countries, especially in the developing world, may impede this transition. Despite various policy initiatives aimed at supporting the adoption of solar technology, the long-term effectiveness of these policies remains uncertain. This study investigates the current policy drivers influencing the success or failure of solar energy technology adoption and sustainability. It employs a qualitative review approach to compare strategies for implementing the net-metering policy incentive in both developing and developed countries, identifying successful and unsuccessful strategies and drawing conclusions on the lessons learned. The study's findings reveal that the effective implementation of net metering depends on regional variations in solar radiation and differing levels of electricity demand across regions. Further, the study found that the implementation of net metering has faced challenges in some countries due to regulatory barriers and bottlenecks that hinder private sector involvement and business sustainability. Economic stability also significantly impacts net metering implementation. This study concludes that governments should strive to balance benefit-sharing to attract more private-sector investment in solar technology while ensuring the viability of government energy regulatory bodies.Keywords: solar energy technology, adoption, sustainability, net-metering
Procedia PDF Downloads 371106 A Sensitive Approach on Trace Analysis of Methylparaben in Wastewater and Cosmetic Products Using Molecularly Imprinted Polymer
Authors: Soukaina Motia, Nadia El Alami El Hassani, Alassane Diouf, Benachir Bouchikhi, Nezha El Bari
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Parabens are the antimicrobial molecules largely used in cosmetic products as a preservative agent. Among them, the methylparaben (MP) is the most frequently used ingredient in cosmetic preparations. Nevertheless, their potential dangers led to the development of sensible and reliable methods for their determination in environmental samples. Firstly, a sensitive and selective molecular imprinted polymer (MIP) based on screen-printed gold electrode (Au-SPE), assembled on a polymeric layer of carboxylated poly(vinyl-chloride) (PVC-COOH), was developed. After the template removal, the obtained material was able to rebind MP and discriminate it among other interfering species such as glucose, sucrose, and citric acid. The behavior of molecular imprinted sensor was characterized by Cyclic Voltammetry (CV), Differential Pulse Voltammetry (DPV) and Electrochemical Impedance Spectroscopy (EIS) techniques. Then, the biosensor was found to have a linear detection range from 0.1 pg.mL-1 to 1 ng.mL-1 and a low limit of detection of 0.12 fg.mL-1 and 5.18 pg.mL-1 by DPV and EIS, respectively. For applications, this biosensor was employed to determine MP content in four wastewaters in Meknes city and two cosmetic products (shower gel and shampoo). The operational reproducibility and stability of this biosensor were also studied. Secondly, another MIP biosensor based on tungsten trioxide (WO3) functionalized by gold nanoparticles (Au-NPs) assembled on a polymeric layer of PVC-COOH was developed. The main goal was to increase the sensitivity of the biosensor. The developed MIP biosensor was successfully applied for the MP determination in wastewater samples and cosmetic products.Keywords: cosmetic products, methylparaben, molecularly imprinted polymer, wastewater
Procedia PDF Downloads 3201105 Synthesis, Characterization, Theoretical Crystal Structures and Antitubercular Activity Study of (E)-N'-(2,4-Dihydroxybenzylidene) Nicotinohydrazide and Some of Its Metal Complexes
Authors: Ogunniran Kehinde Olurotimi, Adekoya Joseph, Ehi-Eromosele Cyril, Mehdi Shihab, Mesubi Adediran, Tadigoppula Narender
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Nicotinic acid hydrazide and 2,4-dihydoxylbenzaldehyde were condensed at 20°C to form an acylhydrazone (H3L) with ONO coordination pattern. The structure of the acylhydrazone was elucidated by using CHN analyzer, ESI mass spectrometry, IR, 1H NMR, 13C NMR and 2D NMR such as COSY and HSQC. Thereafter, five novel metal complexes [Mn(II), Fe(II), Pt(II) Zn(II) and Pd(II)] of the hydrazone ligand were synthesized and their structural characterization were achieved by several physicochemical methods, namely elemental analysis, electronic spectra, infrared, EPR, molar conductivity and powder X-ray diffraction studies. Structural geometries of some of the compounds were supported by using Hyper Chem-8 program for the molecular mechanics and semi-empirical calculations. The stability energy (E) and electron potentials (eV) for the frontier molecules were calculated by using PM3 method. An octahedral geometry was suggested for both Pd(II) and Zn(II) complexes while both Mn(II) and Fe(II) complexes conformed with tetrahedral pyramidal. However, Pt(II) complex agreed with tetrahedral geometry. In vitro antitubercular activity study of the ligand and the metal complexes were evaluated against Mycobacterium tuberculosis, H37Rv, by using micro-diluted method. The results obtained revealed that (PtL1) (MIC = 0.56 µg/mL), (ZnL1) (MIC = 0.61 µg/mL), (MnL1) (MIC = 0.71 µg/mL) and (FeL1) (MIC = 0.82 µg/mL), exhibited a significant activity when compared with first line drugs such as isoniazid (INH) (MIC = 0.9 µg/mL). H3L1 exhibited lesser antitubercular activity with MIC value of 1.02 µg/mL. However, the metal complexes displayed higher cytoxicity but were found to be non-significant different (P ˂ 0.05) to isoniazid drug.Keywords: hydrazones, electron spin resonance, thermogravimetric, powder X-ray diffraction, antitubercular agents
Procedia PDF Downloads 2701104 Immobilization of Lead in Contaminated Soil Using Enzyme Induced Calcite Precipitation (EİCP) Along with Coconut Fiber Biochar (CFB)
Authors: Kaniz Roksana, Aluthgun Hewage Shaini, Cheng Zhu
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Lead is environmentally hazardous because it may persist for a long time in soil, water, and air, and it can travel large distances when carried by wind or water. Lead is toxic to many different species of organisms and has the potential to disrupt ecosystem stability. Moreover, lead can contaminate crops and livestock, which can then have an adverse effect on human health. This study was conducted to use the enzyme-induced calcium carbonate precipitation (EICP) technique from soybean crude extract urease along coconut fiber derived biochar’s (CFB) to bioremediate lead. To study the desorption rates of heavy metals from the soil, lead (Pb) was added to the soil at load ratios of 50 and 100 mg/kg. There were five separate treatment soil columns created: control sample, only CFB, only EICP, EICP with 2% (w/w) CFB, and EICP with 4% (w/w) CFB. Laboratory scale experiment demonstrates significant lead removal from soil. The amount of CaCO₃ precipitated in the soil was measured using a gravimetric acid digestion test, which related heavy metal desorption to the amount of precipitated calcium carbonate. These findings were validated using a scanning electron microscope (SEM), which revealed calcium carbonate and lead coprecipitation. As a result, the study reveals that the EICP technique, in conjunction with coconut fiber biochar, could be an efficient alternative in the remediation of heavy metal ion-contaminated soils.Keywords: enzyme induced calcium carbonate precipitation (EICP), coconut fiber derived biochar’s (CFB), bioremediation, heavy metal
Procedia PDF Downloads 781103 Thermodynamic Modeling of Cryogenic Fuel Tanks with a Model-Based Inverse Method
Authors: Pedro A. Marques, Francisco Monteiro, Alessandra Zumbo, Alessia Simonini, Miguel A. Mendez
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Cryogenic fuels such as Liquid Hydrogen (LH₂) must be transported and stored at extremely low temperatures. Without expensive active cooling solutions, preventing fuel boil-off over time is impossible. Hence, one must resort to venting systems at the cost of significant energy and fuel mass loss. These losses increase significantly in propellant tanks installed on vehicles, as the presence of external accelerations induces sloshing. Sloshing increases heat and mass transfer rates and leads to significant pressure oscillations, which might further trigger propellant venting. To make LH₂ economically viable, it is essential to minimize these factors by using advanced control techniques. However, these require accurate modelling and a full understanding of the tank's thermodynamics. The present research aims to implement a simple thermodynamic model capable of predicting the state of a cryogenic fuel tank under different operating conditions (i.e., filling, pressurization, fuel extraction, long-term storage, and sloshing). Since this model relies on a set of closure parameters to drive the system's transient response, it must be calibrated using experimental or numerical data. This work focuses on the former approach, wherein the model is calibrated through an experimental campaign carried out on a reduced-scale model of a cryogenic tank. The thermodynamic model of the system is composed of three control volumes: the ullage, the liquid, and the insulating walls. Under this lumped formulation, the governing equations are derived from energy and mass balances in each region, with mass-averaged properties assigned to each of them. The gas-liquid interface is treated as an infinitesimally thin region across which both phases can exchange mass and heat. This results in a coupled system of ordinary differential equations, which must be closed with heat and mass transfer coefficients between each control volume. These parameters are linked to the system evolution via empirical relations derived from different operating regimes of the tank. The derivation of these relations is carried out using an inverse method to find the optimal relations that allow the model to reproduce the available data. This approach extends classic system identification methods beyond linear dynamical systems via a nonlinear optimization step. Thanks to the data-driven assimilation of the closure problem, the resulting model accurately predicts the evolution of the tank's thermodynamics at a negligible computational cost. The lumped model can thus be easily integrated with other submodels to perform complete system simulations in real time. Moreover, by setting the model in a dimensionless form, a scaling analysis allowed us to relate the tested configurations to a representative full-size tank for naval applications. It was thus possible to compare the relative importance of different transport phenomena between the laboratory model and the full-size prototype among the different operating regimes.Keywords: destratification, hydrogen, modeling, pressure-drop, pressurization, sloshing, thermodynamics
Procedia PDF Downloads 951102 A Study of the British Security Disembedding Mechanism from a Comparative Political Perspective: Centering on the Bosnia War and the Russian-Ukrainian War
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Globalization has led to an increasingly interconnected international community and transmitted risks to every corner of the world through the chain of globalization. Security risks arising from international conflicts seem inescapable. Some countries have begun to build their capacity to deal with the globalization of security risks. They establish disembedding security mechanisms that transcend spatial or temporal boundaries and promote security cooperation with countries or regions that are not geographically close. This paper proposes four hypotheses of the phenomenon of "risks and security disembedding" in the post-Cold War international society and uses them to explain The United Kingdom’s behavior in the Bosnian War and the Russo-Ukrainian War. In the Bosnian War, confident in its own security and focused on maintaining European stability, The UK has therefore chosen to be cautious in its use of force in international frameworks such as the EU and to maintain a very limited intervention in Bosnia and Herzegovina's affairs. In contrast, the failure of the EU and NATO’s security mechanism in the Russo-Ukrainian war heightened Britain's anxiety, and the volatile international situation led it to show a strong tendency towards security disembedding, choosing to conclude security communities with extra-territorial states. Analysis suggests that security mechanisms are also the starting point of conflict and that countries will rely more on disembedding mechanisms to counteract the global security risks. The current mechanism of security disembedding occurs as a result of the global proliferation of security perceptions as a symbolic token and the recognition of an expert system of security mechanisms formed by states with similar security perceptions.Keywords: disembedding mechanism, bosnia war, the russian-ukrainian war, british security strategy
Procedia PDF Downloads 871101 Preparation of Pegylated Interferon Alpha-2b with High Antiviral Activity Using Linear 20 KDa Polyethylene Glycol Derivative
Authors: Ehab El-Dabaa, Omnia Ali, Mohamed Abd El-Hady, Ahmed Osman
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Recombinant human interferon alpha 2 (rhIFN-α2) is FDA approved for treatment of some viral and malignant diseases. Approved pegylated rhIFN-α2 drugs have highly improved pharmacokinetics, pharmacodynamics and therapeutic efficiency compared to native protein. In this work, we studied the pegylation of purified properly refolded rhIFN-α2b using linear 20kDa PEG-NHS (polyethylene glycol- N-hydroxysuccinimidyl ester) to prepare pegylated rhIFN-α2b with high stability and activity. The effect of different parameters like rhIFN-α2b final concentration, pH, rhIFN-α2b/PEG molar ratios and reaction time on the efficiency of pegylation (high percentage of monopegylated rhIFN-α2b) have been studied in small scale (100µl) pegylation reaction trials. Study of the percentages of different components of these reactions (mono, di, polypegylated rhIFN-α2b and unpegylated rhIFN-α2b) indicated that 2h is optimum time to complete the reaction. The pegylation efficiency increased at pH 8 (57.9%) by reducing the protein concentration to 1mg/ml and reducing the rhIFN-α2b/PEG ratio to 1:2. Using larger scale pegylation reaction (65% pegylation efficiency), ion exchange chromatography method has been optimized to prepare and purify the monopegylated rhIFN-α2b with high purity (96%). The prepared monopegylated rhIFN-α2b had apparent Mwt of approximately 65 kDa and high in vitro antiviral activity (2.1x10⁷ ± 0.8 x10⁷ IU/mg). Although it retained approximately 8.4 % of the antiviral activity of the unpegylated rhIFN-α2b, its activity is high compared to other pegylated rhIFN-α2 developed by using similar approach or higher molecular weight branched PEG.Keywords: antiviral activity, rhIFN-α2b, pegylation, pegylation efficiency
Procedia PDF Downloads 1791100 Force Distribution and Muscles Activation for Ankle Instability Patients with Rigid and Kinesiotape while Standing
Authors: Norazlin Mohamad, Saiful Adli Bukry, Zarina Zahari, Haidzir Manaf, Hanafi Sawalludin
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Background: Deficit in neuromuscular recruitment and decrease force distribution were the common problems among ankle instability patients due to altered joint kinematics that lead to recurrent ankle injuries. Rigid Tape and KT Tape had widely been used as therapeutic and performance enhancement tools in ankle stability. However the difference effect between this two tapes is still controversial. Objective: To investigate the different effect between Rigid Tape and KT Tape on force distribution and muscle activation among ankle instability patients while standing. Study design: Crossover trial. Participants: 27 patients, age between 18 to 30 years old participated in this study. All the subjects were applied with KT Tape & Rigid Tape on their affected ankle with 3 days of interval for each intervention. The subjects were tested with their barefoot (without tape) first to act as a baseline before proceeding with KT Tape, and then with Rigid Tape. Result: There were no significant difference on force distribution at forefoot and back-foot for both tapes while standing. However the mean data shows that Rigid Tape has the highest force distribution at back-foot rather than forefoot when compared with KT Tape that had more force distribution at forefoot while standing. Regarding muscle activation (Peroneus Longus), results showed significant difference between Rigid Tape and KT Tape (p= 0.048). However, there was no significant difference on Tibialis Anterior muscle activation between both tapes while standing. Conclusion: The results indicated that Peroneus longus muscle was more active when applied Rigid Tape rather than KT Tape in ankle instability patients while standing.Keywords: ankle instability, kinematic, muscle activation, force distribution, Rigid Tape, KT tape
Procedia PDF Downloads 4181099 Influences of Slope Inclination on the Storage Capacity and Stability of Municipal Solid Waste Landfills
Authors: Feten Chihi, Gabriella Varga
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The world's most prevalent waste management strategy is landfills. However, it grew more difficult due to a lack of acceptable waste sites. In order to develop larger landfills and extend their lifespan, the purpose of this article is to expand the capacity of the construction by varying the slope's inclination and to examine its effect on the safety factor. The capacity change with tilt is mathematically determined. Using a new probabilistic calculation method that takes into account the heterogeneity of waste layers, the safety factor for various slope angles is examined. To assess the effect of slope variation on the overall safety of landfills, over a hundred computations were performed for each angle. It has been shown that capacity increases significantly with increasing inclination. Passing from 1:3 to 2:3 slope angles and from 1:3 to 1:2 slope angles, the volume of garbage that can be deposited increases by 40 percent and 25 percent, respectively, of the initial volume. The results of the safety factor indicate that slopes of 1:3 and 1:2 are safe when the standard method (homogenous waste) is used for computation. Using the new approaches, a slope with an inclination of 2:3 can be deemed safe, despite the fact that the calculation does not account for the safety-enhancing effect of daily cover layers. Based on the study reported in this paper, the malty layered nonhomogeneous calculating technique better characterizes the safety factor. As it more closely resembles the actual state of landfills, the employed technique allows for more flexibility in design parameters. This work represents a substantial advance in limiting both safe and economical landfills.Keywords: landfill, municipal solid waste, slope inclination, capacity, safety factor
Procedia PDF Downloads 1871098 Atmospheric Dispersion Modeling for a Hypothetical Accidental Release from the 3 MW TRIGA Research Reactor of Bangladesh
Authors: G. R. Khan, Sadia Mahjabin, A. S. Mollah, M. R. Mawla
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Atmospheric dispersion modeling is significant for any nuclear facilities in the country to predict the impact of radiological doses on environment as well as human health. That is why to ensure safety of workers and population at plant site; Atmospheric dispersion modeling and radiation dose calculations were carried out for a hypothetical accidental release of airborne radionuclide from the 3 MW TRIGA research reactor of Savar, Bangladesh. It is designed with reactor core which consists of 100 fuel elements(1.82245 cm in diameter and 38.1 cm in length), arranged in an annular corefor steady-state and square wave power level of 3 MW (thermal) and for pulsing with maximum power level of 860MWth.The fuel is in the form of a uniform mixture of 20% uranium and 80% zirconium hydride. Total effective doses (TEDs) to the public at various downwind distances were evaluated with a health physics computer code “HotSpot” developed by Lawrence Livermore National Laboratory, USA. The doses were estimated at different Pasquill stability classes (categories A-F) with site-specific averaged meteorological conditions. The meteorological data, such as, average wind speed, frequency distribution of wind direction, etc. have also been analyzed based on the data collected near the reactor site. The results of effective doses obtained remain within the recommended maximum effective dose.Keywords: accidental release, dispersion modeling, total effective dose, TRIGA
Procedia PDF Downloads 1381097 Replica-Exchange Metadynamics Simulations of G-Quadruplex DNA Structures Under Substitution of K+ by Na+ Ions
Authors: Juan Antonio Mondragon Sanchez, Ruben Santamaria
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The DNA G-quadruplex is a four-stranded DNA structure conformed by stacked planes of four base paired guanines (G-quartet). The guanine rich DNA sequences are present in many sites of genomic DNA and can potentially lead to the formation of G-quadruplexes, especially at the 3'-terminus of the human telomeric DNA with many TTAGGG repeats. The formation and stabilization of a G-quadruplex by small ligands at the telomeric region can inhibit the telomerase activity. In turn, the ligands can be used to regulate oncogene expression making the G-quadruplex an attractive target for anticancer therapy. Clearly, the G-quadruplex structured in the telomeric DNA is of fundamental importance for rational drug design. In this context, we investigate two G-quadruplex structures, the first follows from the sequence TTAGGG(TTAGGG)3TT (HUT1), and the second from AAAGGG(TTAGGG)3AA (HUT2), both in a K+ solution. We determine the free energy surfaces of the HUT1 and HUT2 structures and investigate their conformations using replica-exchange metadynamics simulations. The carbonyl-carbonyl distances belonging to different guanines residues are selected as the main collective variables to determine the free energy surfaces. The surfaces exhibit two main local minima, compatible with experiments on the conformational transformations of HUT1 and HUT2 under substitution of the K+ ions by the Na+ ions. The conformational transitions are not observed in short MD simulations without the use of the metadynamics approach. The results of this work should be of help to understand the formation and stability of human telomeric G-quadruplex in environments including the presence of K+ and Na+ ions.Keywords: g-quadruplex, metadynamics, molecular dynamics, replica-exchange
Procedia PDF Downloads 349