Search results for: life cycle based analysis
Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 49189

Search results for: life cycle based analysis

25639 Gender Differences in Adolescent Avatars: Gender Consistency and Masculinity-Femininity of Nicknames and Characters

Authors: Monika Paleczna, Małgorzata Holda

Abstract:

Choosing an avatar's gender in a computer game is one of the key elements in the process of creating an online identity. The selection of a male or female avatar can define the entirety of subsequent decisions regarding both appearance and behavior. However, when the most popular games available for the Nintendo console in 1998 were analyzed, it turned out that 41% of computer games did not have female characters. Nowadays, players create their avatars based mainly on binary gender classification, with male and female characters to choose from. The main aim of the poster is to explore gender differences in adolescent avatars. 130 adolescents aged 15-17 participated in the study. They created their avatars and then played a computer game. The creation of the avatar was based on the choice of gender, then physical and mental characteristics. Data on gender consistency (consistency between participant’s sex and gender selected for the avatar) and masculinity-femininity of avatar nicknames and appearance will be presented. The masculinity-femininity of avatar nicknames and appearance was assessed by expert raters on a very masculine to very feminine scale. Additionally, data on the relationships of the perceived levels of masculinity-femininity with hostility-friendliness and the intelligence of avatars will be shown. The dimensions of hostility-friendliness and intelligence were also assessed by expert raters on scales ranging from very hostile to very friendly and from very low intelligence to very high intelligence.

Keywords: gender, avatar, adolescence, computer games

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25638 Analysis of Taxonomic Compositions, Metabolic Pathways and Antibiotic Resistance Genes in Fish Gut Microbiome by Shotgun Metagenomics

Authors: Anuj Tyagi, Balwinder Singh, Naveen Kumar B. T., Niraj K. Singh

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Characterization of diverse microbial communities in specific environment plays a crucial role in the better understanding of their functional relationship with the ecosystem. It is now well established that gut microbiome of fish is not the simple replication of microbiota of surrounding local habitat, and extensive species, dietary, physiological and metabolic variations in fishes may have a significant impact on its composition. Moreover, overuse of antibiotics in human, veterinary and aquaculture medicine has led to rapid emergence and propagation of antibiotic resistance genes (ARGs) in the aquatic environment. Microbial communities harboring specific ARGs not only get a preferential edge during selective antibiotic exposure but also possess the significant risk of ARGs transfer to other non-resistance bacteria within the confined environments. This phenomenon may lead to the emergence of habitat-specific microbial resistomes and subsequent emergence of virulent antibiotic-resistant pathogens with severe fish and consumer health consequences. In this study, gut microbiota of freshwater carp (Labeo rohita) was investigated by shotgun metagenomics to understand its taxonomic composition and functional capabilities. Metagenomic DNA, extracted from the fish gut, was subjected to sequencing on Illumina NextSeq to generate paired-end (PE) 2 x 150 bp sequencing reads. After the QC of raw sequencing data by Trimmomatic, taxonomic analysis by Kraken2 taxonomic sequence classification system revealed the presence of 36 phyla, 326 families and 985 genera in the fish gut microbiome. At phylum level, Proteobacteria accounted for more than three-fourths of total bacterial populations followed by Actinobacteria (14%) and Cyanobacteria (3%). Commonly used probiotic bacteria (Bacillus, Lactobacillus, Streptococcus, and Lactococcus) were found to be very less prevalent in fish gut. After sequencing data assembly by MEGAHIT v1.1.2 assembler and PROKKA automated analysis pipeline, pathway analysis revealed the presence of 1,608 Metacyc pathways in the fish gut microbiome. Biosynthesis pathways were found to be the most dominant (51%) followed by degradation (39%), energy-metabolism (4%) and fermentation (2%). Almost one-third (33%) of biosynthesis pathways were involved in the synthesis of secondary metabolites. Metabolic pathways for the biosynthesis of 35 antibiotic types were also present, and these accounted for 5% of overall metabolic pathways in the fish gut microbiome. Fifty-one different types of antibiotic resistance genes (ARGs) belonging to 15 antimicrobial resistance (AMR) gene families and conferring resistance against 24 antibiotic types were detected in fish gut. More than 90% ARGs in fish gut microbiome were against beta-lactams (penicillins, cephalosporins, penems, and monobactams). Resistance against tetracycline, macrolides, fluoroquinolones, and phenicols ranged from 0.7% to 1.3%. Some of the ARGs for multi-drug resistance were also found to be located on sequences of plasmid origin. The presence of pathogenic bacteria and ARGs on plasmid sequences suggested the potential risk due to horizontal gene transfer in the confined gut environment.

Keywords: antibiotic resistance, fish gut, metabolic pathways, microbial diversity

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25637 Time Series Forecasting (TSF) Using Various Deep Learning Models

Authors: Jimeng Shi, Mahek Jain, Giri Narasimhan

Abstract:

Time Series Forecasting (TSF) is used to predict the target variables at a future time point based on the learning from previous time points. To keep the problem tractable, learning methods use data from a fixed-length window in the past as an explicit input. In this paper, we study how the performance of predictive models changes as a function of different look-back window sizes and different amounts of time to predict the future. We also consider the performance of the recent attention-based Transformer models, which have had good success in the image processing and natural language processing domains. In all, we compare four different deep learning methods (RNN, LSTM, GRU, and Transformer) along with a baseline method. The dataset (hourly) we used is the Beijing Air Quality Dataset from the UCI website, which includes a multivariate time series of many factors measured on an hourly basis for a period of 5 years (2010-14). For each model, we also report on the relationship between the performance and the look-back window sizes and the number of predicted time points into the future. Our experiments suggest that Transformer models have the best performance with the lowest Mean Average Errors (MAE = 14.599, 23.273) and Root Mean Square Errors (RSME = 23.573, 38.131) for most of our single-step and multi-steps predictions. The best size for the look-back window to predict 1 hour into the future appears to be one day, while 2 or 4 days perform the best to predict 3 hours into the future.

Keywords: air quality prediction, deep learning algorithms, time series forecasting, look-back window

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25636 Modeling of Maximum Rainfall Using Poisson-Generalized Pareto Distribution in Kigali, Rwanda

Authors: Emmanuel Iyamuremye

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Extreme rainfall events have caused significant damage to agriculture, ecology, and infrastructure, disruption of human activities, injury, and loss of life. They also have significant social, economic, and environmental consequences because they considerably damage urban as well as rural areas. Early detection of extreme maximum rainfall helps to implement strategies and measures, before they occur, hence mitigating the consequences. Extreme value theory has been used widely in modeling extreme rainfall and in various disciplines, such as financial markets, the insurance industry, failure cases. Climatic extremes have been analyzed by using either generalized extreme value (GEV) or generalized Pareto (GP) distributions, which provides evidence of the importance of modeling extreme rainfall from different regions of the world. In this paper, we focused on Peak Over Thresholds approach, where the Poisson-generalized Pareto distribution is considered as the proper distribution for the study of the exceedances. This research also considers the use of the generalized Pareto (GP) distribution with a Poisson model for arrivals to describe peaks over a threshold. The research used statistical techniques to fit models that used to predict extreme rainfall in Kigali. The results indicate that the proposed Poisson-GP distribution provides a better fit to maximum monthly rainfall data. Further, the Poisson-GP models are able to estimate various return levels. The research also found a slow increase in return levels for maximum monthly rainfall for higher return periods, and further, the intervals are increasingly wider as the return period is increasing.

Keywords: exceedances, extreme value theory, generalized Pareto distribution, Poisson generalized Pareto distribution

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25635 Role of Preoperative and Postoperative Endovaginal Ultrasound and 24-Hour Pad Test in Evaluation of Efficacy of Various Treatment Modalities for Stress Urinary Incontinence

Authors: J. B. Sharma, Vivek Kakkar, Sunesh Kumar, K. K. Roy, Rajesh Kumari, Kavita Pandey, Smriti Hari

Abstract:

Background: Stress urinary incontinence (SUI) is a common problem affecting the quality of life of women. Methods: It is a prospective study conducted over 40 women of SUI by endovaginal ultrasound on rest and Valsalva preoperatively and six months postoperatively for levator hiatus, pubovisceral thickness, urethral length, and bladder neck position. A 24-hour pad test was also performed on all women at the same time for grading of SUI. Treatment given was medical in 4 (10%), Burch colposuspension in 18 (45%), and tension-free obturator tape in 18 (45%). Results: Mean age, parity, and body mass index in the study were 41.60 years, 2.73, and 24.2 kg/m², respectively. All 40 (100%) patients had SUI, with the mean duration of symptoms being 4.04 years. On the 24-hour pad test, mild SUI was in 4 (10%), moderate SUI in 33 (82.5%), and severe SUI in 3 (7.5%), with mean preoperative 24-hour pad test being 36.69 gm which significantly reduced to 9.79 gm postoperatively (p 0.001). There was a significant change in levator hiatus and pubovisceral thickness with the treatment of SUI. Overall urethral length increased, but there was a significant decrease in urethral length on Valsalva after the treatment (0.40 versus 0.28 cm, p 0.04) and a significant reduction in bladder neck descent after Valsalva after treatment (0.41 cm versus 0.27 cm, p 0.001). Conclusion: Endovaginal ultrasound and 24-hour pad test are useful diagnostic modalities for SUI diagnosis and to see the impact of treatment.

Keywords: stress urinary incontinence, endovaginal ultrasound, 24-hours pad test, pubovisceral muscle thickness

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25634 Migrants and Non Migrants: Class Level Distinctions from a Village Level Analysis of Mahabubnagar District

Authors: T. P. Muhammed Jamsheer

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This paper tries to explains some of differences between migrants and non-migrants households by taking ten indicators like land ownership, land distribution, lease in land, lease out land, demand of labour, supply of labour, land operational potential, holding of agriculture implements and livestock’s, irrigation potential of households and credit holding by the households of highly dry, drought affected, poverty stricken, multi caste and pluralistic sub castes village in very backward Mahabubnagar district of Andhra Pradesh. The paper is purely field work based research and conducted census survey of field work among the 298 households in highly dry village called Keppatta from Bhoothpur mandel. One of the main objectives of the paper is that, to find out the factors which differentiate migrants and non-migrants households and what are distress elements which forced the poor peasants migrants to outside the village. It concludes that among the migrants and non-migrants households and among the differences between the categories wise of both types of households, there are differences, except two indicators like lease in and lease out, all other indicators like land holding pattern, demand and supply of labour, land operation, irrigation potential, implements and livestock and credit facilities of migrants and non-migrants households shows that non-migrants have high share than the migrants households. This paper also showing the landed households are more migrants, means among the BC and FC households landed households are migrants while SC landless are more migrants which is contradictory to general/existing literatures conclusion that, landless are more migrant than landed households, here also showing that when the number of land in acres increases the share of SC is declining while the share of FC is increasing among the both migrants and non-migrants households. In the class wise SC households are more in distress situation than any other class and that might be leading to the highest share of migrants from the respective village. In the logistic econometric model to find out the relation between migration and other ten variables, the result shows that supply of labour, lease in of the land and size of the family are statically significantly related with migration and all other variables not significant relation with migration although the theoretical explanation shows the different results.

Keywords: class, migrants, non migrants, economic indicators, distress factors

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25633 The Mandaya Woman: Her Role as Balyan (Priestess) and Magdadawot (Bard)

Authors: Genevieve Jorolan-Quintero

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After the devastation caused by typhoon Haiyan in the southeastern part of the Philippines in 2012, there was this intense need among the indigenous communities to ‘reconcile’ with nature. The belief that the deluge, which claimed thousands of lives, was caused by the destruction of the environment because of humanities’ greed and carelessness was widespread and strong. The rift had to be mended. Nature had to be appeased. For this, the balyan (priestess) was called in to perform a ritual. Only she can communicate with the spirits. The communities depend on her spiritual intervention as she alone has the power to invoke the spirits of nature. Among the indigenous people, the balyan is most often also a magdadawot (bard) who possesses the knowledge especially about the folk epics and the skill to chant them. The balyan is the communities’ repository of knowledge. When one passes away, a whole library of tribal knowledge and wisdom is lost. The oral traditions embody the life values, ideals, customs, and even the history of the First Nations People. These include the myths, epics, legends, riddles, and songs. The indigenous system is patriarchal, but is actually indirectly matriarchal reflecting the authority of the woman. Disputes within the community are heard and tried by the Council of Elders. However, the balyan is often consulted for her opinion. Her advice is deemed significant and most often necessary. These are three instances that highlight the significant role of the balyan among the indigenous communities in the Philippines, especially among the Mandaya tribe who live in the southern region of the country. This paper highlights the unique kind of leadership of the Mandaya woman – as priestess and bard - and her impact on the lives of her people.

Keywords: balyan, bard, magdadawot, mandaya

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25632 Verbal Prefix Selection in Old Japanese: A Corpus-Based Study

Authors: Zixi You

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There are a number of verbal prefixes in Old Japanese. However, the selection or the compatibility of verbs and verbal prefixes is among the least investigated topics on Old Japanese language. Unlike other types of prefixes, verbal prefixes in dictionaries are more often than not listed with very brief information such as ‘unknown meaning’ or ‘rhythmic function only’. To fill in a part of this knowledge gap, this paper presents an exhaustive investigation based on the newly developed ‘Oxford Corpus of Old Japanese’ (OCOJ), which included nearly all existing resource of Old Japanese language, with detailed linguistics information in TEI-XML tags. In this paper, we propose the possibility that the following three prefixes, i-, sa-, ta- (with ta- being considered as a variation of sa-), are relevant to split intransitivity in Old Japanese, with evidence that unergative verbs favor i- and that unergative verbs favor sa-(ta-). This might be undermined by the fact that transitives are also found to follow i-. However, with several manifestations of split intransitivity in Old Japanese discussed, the behavior of transitives in verbal prefix selection is no longer as surprising as it may seem to be when one look at the selection of verbal prefix in isolation. It is possible that there are one or more features that played essential roles in determining the selection of i-, and the attested transitive verbs happen to have these features. The data suggest that this feature is a sense of ‘change’ of location or state involved in the event donated by the verb, which is a feature of typical unaccusatives. This is further discussed in the ‘affectedness’ hierarchy. The presentation of this paper, which includes a brief demonstration of the OCOJ, is expected to be of the interest of both specialists and general audiences.

Keywords: old Japanese, split intransitivity, unaccusatives, unergatives, verbal prefix selection

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25631 Small Scale Mobile Robot Auto-Parking Using Deep Learning, Image Processing, and Kinematics-Based Target Prediction

Authors: Mingxin Li, Liya Ni

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Autonomous parking is a valuable feature applicable to many robotics applications such as tour guide robots, UV sanitizing robots, food delivery robots, and warehouse robots. With auto-parking, the robot will be able to park at the charging zone and charge itself without human intervention. As compared to self-driving vehicles, auto-parking is more challenging for a small-scale mobile robot only equipped with a front camera due to the camera view limited by the robot’s height and the narrow Field of View (FOV) of the inexpensive camera. In this research, auto-parking of a small-scale mobile robot with a front camera only was achieved in a four-step process: Firstly, transfer learning was performed on the AlexNet, a popular pre-trained convolutional neural network (CNN). It was trained with 150 pictures of empty parking slots and 150 pictures of occupied parking slots from the view angle of a small-scale robot. The dataset of images was divided into a group of 70% images for training and the remaining 30% images for validation. An average success rate of 95% was achieved. Secondly, the image of detected empty parking space was processed with edge detection followed by the computation of parametric representations of the boundary lines using the Hough Transform algorithm. Thirdly, the positions of the entrance point and center of available parking space were predicted based on the robot kinematic model as the robot was driving closer to the parking space because the boundary lines disappeared partially or completely from its camera view due to the height and FOV limitations. The robot used its wheel speeds to compute the positions of the parking space with respect to its changing local frame as it moved along, based on its kinematic model. Lastly, the predicted entrance point of the parking space was used as the reference for the motion control of the robot until it was replaced by the actual center when it became visible again by the robot. The linear and angular velocities of the robot chassis center were computed based on the error between the current chassis center and the reference point. Then the left and right wheel speeds were obtained using inverse kinematics and sent to the motor driver. The above-mentioned four subtasks were all successfully accomplished, with the transformed learning, image processing, and target prediction performed in MATLAB, while the motion control and image capture conducted on a self-built small scale differential drive mobile robot. The small-scale robot employs a Raspberry Pi board, a Pi camera, an L298N dual H-bridge motor driver, a USB power module, a power bank, four wheels, and a chassis. Future research includes three areas: the integration of all four subsystems into one hardware/software platform with the upgrade to an Nvidia Jetson Nano board that provides superior performance for deep learning and image processing; more testing and validation on the identification of available parking space and its boundary lines; improvement of performance after the hardware/software integration is completed.

Keywords: autonomous parking, convolutional neural network, image processing, kinematics-based prediction, transfer learning

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25630 Applying Business Model Patterns: A Case Study in Latin American Building Industry

Authors: James Alberto Ortega Morales, Nelson Andrés Martínez Marín

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The bulding industry is one of the most important sectors all around the world in terms of contribution to index like GDP and labor. On the other hand, it is a major contributor to Greenhouse Gases (GHG) and waste generation contributing to global warming. In this sense, it is necessary to establish sustainable practices both from the strategic point of view to the operations point of view as well in all business and industries. Business models don’t scape to this reality attending it´s mediator role between strategy and operations. Business models can turn from the traditional practices searching economic benefits to sustainable bussines models that generate both economic value and value for society and the environment. Recent advances in the analysis of sustainable business models find different classifications that allow finding potential triple bottom line (economic, social and environmental) solutions applicable in every business sector. Into the metioned Advances have been identified, 11 groups and 45 patterns of sustainable business models have been identified; such patterns can be found either in the business models as a whole or found concurrently in their components. This article presents the analysis of a case study, seeking to identify the components and elements that are part of it, using the ECO CANVAS conceptual model. The case study allows showing the concurrent existence of different patterns of business models for sustainability empirically, serving as an example and inspiration for other Latin American companies interested in integrating sustainability into their new and existing business models.

Keywords: sustainable business models, business sustainability, business model patterns, case study, construction industry

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25629 Experimental Device to Test Corrosion Behavior of Materials in the Molten Salt Reactor Environment

Authors: Jana Petru, Marie Kudrnova

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The use of technologies working with molten salts is conditioned by finding suitable construction materials that must meet several demanding criteria. In addition to temperature resistance, materials must also show corrosion resistance to salts; they must meet mechanical requirements and other requirements according to the area of use – for example, radiation resistance in Molten Salt Reactors. The present text describes an experimental device for studying the corrosion resistance of candidate materials in molten mixtures of salts and is a partial task of the international project ADAR, dealing with the evaluation of advanced nuclear reactors based on molten salts. The design of the device is based on a test exposure of Inconel 625 in the mixture of salts Hitec in a high temperature tube furnace. The result of the pre-exposure is, in addition to the metallographic evaluation of the behavior of material 625 in the mixture of nitrate salts, mainly a list of operational and construction problems that were essential for the construction of the new experimental equipment. The main output is a scheme of a newly designed gas-tight experimental apparatus capable of operating in an inert argon atmosphere, temperature up to 600 °C, pressure 3 bar, in the presence of a corrosive salt environment, with an exposure time of hundreds of hours. This device will enable the study of promising construction materials for nuclear energy.

Keywords: corrosion, experimental device, molten salt, steel

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25628 Using Interval Type-2 Fuzzy Controller for Diabetes Mellitus

Authors: Nafiseh Mollaei, Reihaneh Kardehi Moghaddam

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In case of Diabetes Mellitus the controlling of insulin is very difficult. This illness is an incurable disease affecting millions of people worldwide. Glucose is a sugar which provides energy to the cells. Insulin is a hormone which supports the absorption of glucose. Fuzzy control strategy is attractive for glucose control because it mimics the first and second phase responses that the pancreas beta cells use to control glucose. We propose two control algorithms a type-1 fuzzy controller and an interval type-2 fuzzy method for the insulin infusion. The closed loop system has been simulated for different patients with different parameters, in present of the food intake disturbance and it has been shown that the blood glucose concentrations at a normoglycemic level of 110 mg/dl in the reasonable amount of time. This paper deals with type 1 diabetes as a nonlinear model, which has been simulated in MATLAB-SIMULINK environment. The novel model, termed the Augmented Minimal Model is used in the simulations. There are some uncertainties in this model due to factors such as blood glucose, daily meals or sudden stress. In addition to eliminate the effects of uncertainty, different control methods may be utilized. In this article, fuzzy controller performance were assessed in terms of its ability to track a normoglycemic set point (110 mg/dl) in response to a [0-10] g meal disturbance. Finally, the development reported in this paper is supposed to simplify the insulin delivery, so increasing the quality of life of the patient.

Keywords: interval type-2, fuzzy controller, minimal augmented model, uncertainty

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25627 Implementation of a Lattice Boltzmann Method for Pulsatile Flow with Moment Based Boundary Condition

Authors: Zainab A. Bu Sinnah, David I. Graham

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The Lattice Boltzmann Method has been developed and used to simulate both steady and unsteady fluid flow problems such as turbulent flows, multiphase flow and flows in the vascular system. As an example, the study of blood flow and its properties can give a greater understanding of atherosclerosis and the flow parameters which influence this phenomenon. The blood flow in the vascular system is driven by a pulsating pressure gradient which is produced by the heart. As a very simple model of this, we simulate plane channel flow under periodic forcing. This pulsatile flow is essentially the standard Poiseuille flow except that the flow is driven by the periodic forcing term. Moment boundary conditions, where various moments of the particle distribution function are specified, are applied at solid walls. We used a second-order single relaxation time model and investigated grid convergence using two distinct approaches. In the first approach, we fixed both Reynolds and Womersley numbers and varied relaxation time with grid size. In the second approach, we fixed the Womersley number and relaxation time. The expected second-order convergence was obtained for the second approach. For the first approach, however, the numerical method converged, but not necessarily to the appropriate analytical result. An explanation is given for these observations.

Keywords: Lattice Boltzmann method, single relaxation time, pulsatile flow, moment based boundary condition

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25626 Ligandless Extraction and Determination of Trace Amounts of Lead in Pomegranate, Zucchini and Lettuce Samples after Dispersive Liquid-Liquid Microextraction with Ultrasonic Bath and Optimization of Extraction Condition with RSM Design

Authors: Fariba Tadayon, Elmira Hassanlou, Hasan Bagheri, Mostafa Jafarian

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Heavy metals are released into water, plants, soil, and food by natural and human activities. Lead has toxic roles in the human body and may cause serious problems even in low concentrations, since it may have several adverse effects on human. Therefore, determination of lead in different samples is an important procedure in the studies of environmental pollution. In this work, an ultrasonic assisted-ionic liquid based-liquid-liquid microextraction (UA-IL-DLLME) procedure for the determination of lead in zucchini, pomegranate, and lettuce has been established and developed by using flame atomic absorption spectrometer (FAAS). For UA-IL-DLLME procedure, 10 mL of the sample solution containing Pb2+ was adjusted to pH=5 in a glass test tube with a conical bottom; then, 120 μL of 1-Hexyl-3-methylimidazolium hexafluoro phosphate (CMIM)(PF6) was rapidly injected into the sample solution with a microsyringe. After that, the resulting cloudy mixture was treated by ultrasonic for 5 min, then the separation of two phases was obtained by centrifugation for 5 min at 3000 rpm and IL-phase diluted with 1 cc ethanol, and the analytes were determined by FAAS. The effect of different experimental parameters in the extraction step including: ionic liquid volume, sonication time and pH was studied and optimized simultaneously by using Response Surface Methodology (RSM) employing a central composite design (CCD). The optimal conditions were determined to be an ionic liquid volume of 120 μL, sonication time of 5 min, and pH=5. The linear ranges of the calibration curve for the determination by FAAS of lead were 0.1-4 ppm with R2=0.992. Under optimized conditions, the limit of detection (LOD) for lead was 0.062 μg.mL-1, the enrichment factor (EF) was 93, and the relative standard deviation (RSD) for lead was calculated as 2.29%. The levels of lead for pomegranate, zucchini, and lettuce were calculated as 2.88 μg.g-1, 1.54 μg.g-1, 2.18 μg.g-1, respectively. Therefore, this method has been successfully applied for the analysis of the content of lead in different food samples by FAAS.

Keywords: Dispersive liquid-liquid microextraction, Central composite design, Food samples, Flame atomic absorption spectrometry.

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25625 Clustering of Natural and Nature Derived Compounds for Cardiovascular Disease: Pharmacophore Modeling

Authors: S. Roy, R. Rekha, K. Sriram, G. Subhadra, R. Johana

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Cardiovascular disease remains a leading cause of death in most industrialized countries. Many chemical drugs are available in the market which targets different receptor proteins related to cardiovascular diseases. Of late the traditional herbal drugs are safer when compared to chemical drugs because of its side effects. However, many herbal remedies used in treating cardiovascular diseases have not undergone scientific assessment to prove its pharmacological activities. There are many natural compounds, nature derived and Natural product mimic compounds are available which are in the market as approved drug. In the most of the cases drug activity at the molecular level are not known. Here we have categorized those compounds with our experimental compounds in different classes based on the structural similarity and physicochemical properties, using a tool, Chemmine and has attempted to understand the mechanism of the action of a experimental compound, which are clustered with Simvastatin, Lovastatin, Mevastatin and Pravastatin. Target protein molecule for Simvastatin, Lovastatin, Mevastatin and Pravastatin is HMG-CoA reductase, so we concluded that the experimental compound may be able to bind to the same target. Molecular docking and atomic interaction studies with simvastatin and our experimental compound were compared. A pharmacophore modeling was done based on the experimental compound and HMG-CoA reductase inhibitor.

Keywords: molecular docking, physicochemical properties, pharmacophore modeling structural similarity, pravastatin

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25624 The Exploration of the Physical Properties of the Combinations of Selenium-Based Ternary Chalcogenides AScSe₂ (A=K, Cs) for Photovoltaic Applications

Authors: Ayesha Asma, Aqsa Arooj

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It is an essential need in this era of Science and Technology to investigate some unique and appropriate materials for optoelectronic applications. Here, we deliberated, for the first time, the structural, optoelectronic, mechanical, vibrational, and thermo dynamical properties of hexagonal structure selenium-based ternary chalcogenides AScSe₂ (A= K, Cs) by using Perdew-Burke-Ernzerhof Generalized-Gradient-Approximation (PBE-GGA). The lattice angles for these materials are found as α=β=90o and γ=120o. KScSe₂ optimized with lattice parameters a=b=4.3 (Å), c=7.81 (Å) whereas CsScSe₂ got relaxed at a=b=4.43 (Å) and c=8.51 (Å). However, HSE06 functional has overestimated the lattice parameters to the extent that for KScSe₂ a=b=4.92 (Å), c=7.10 (Å), and CsScSe₂ a=b=5.15 (Å), c=7.09 (Å). The energy band gap of these materials calculated via PBE-GGA and HSE06 functionals confirms their semiconducting nature. Concerning Born’s criteria, these materials are mechanically stable ones. Moreover, the temperature dependence of thermodynamic potentials and specific heat at constant volume are also determined while using the harmonic approximation. The negative values of free energy ensure their thermodynamic stability. The vibrational modes are calculated by plotting the phonon dispersion and the vibrational density of states (VDOS), where infrared (IR) and Raman spectroscopy are used to characterize the vibrational modes. The various optical parameters are examined at a smearing value of 0.5eV. These parameters unveil that these materials are good absorbers of incident light in ultra-violet (UV) regions and may be utilized in photovoltaic applications.

Keywords: structural, optimized, vibrational, ultraviolet

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25623 The Study of the Correlation of Proactive Coping and Retirement Planning: An Example of Senior Civil Servants in Taiwan

Authors: Ya-Hui Lee, Chien-Hung Hsieh, Ching-Yi Lu

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Demographic aging is the major problem that Taiwanese society is facing, and retirement life adaptation is the most concerning issue. In recent years, studies have suggested that in order to have successful aging and retirement planning, a view for the future is necessary. In Taiwan, civil servants receive better pensions and retirement benefits than do other industries. Therefore, their retirement preparation is considerably more significant than other senior groups in Taiwan. The purpose of this study is to understand the correlation of proactive coping and retirement planning of senior civil servants in Taiwan. The method is conducted by questionnaire surveys, with 342 valid questionnaires collected. The results of this study are: 1. The background variables of the interviewees, including age, perceived economic statuses, and retirement statuses, are all significantly related to their proactive coping and retirement planning. 2. Regarding age, the interviewees with ages 55 and above have better proactive coping and retirement planning than those with ages 45 and below. 3. In the aspect of perceived economic statuses, the participants who feel “very good” economic statuses have better proactive coping ability and retirement readiness than those who feel “bad” and “very bad”. 4. Retirees have better proactive coping and retirement planning than those who are still working. 5. Monthly income is significant in retirement planning only. The participants’ retirement planning would be better if they have higher incomes. Furthermore, the participants’ retirement planning would be better if their revenue were €1453~€1937, than if their revenue were below €968. 6. There are positive correlations between proactive coping and retirement planning. 7. Proactive coping can predict retirement planning. The result of this study will be provided as references to the Taiwan government for educational retirement planning policies.

Keywords: proactive coping, retirement planning, civil servants, demographic aging

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25622 Epidemiology of Congenital Heart Defects in Kazakhstan: Data from Unified National Electronic Healthcare System 2014-2020

Authors: Dmitriy Syssoyev, Aslan Seitkamzin, Natalya Lim, Kamilla Mussina, Abduzhappar Gaipov, Dimitri Poddighe, Dinara Galiyeva

Abstract:

Background: Data on the epidemiology of congenital heart defects (CHD) in Kazakhstan is scarce. Therefore, the aim of this study was to describe the incidence, prevalence and all-cause mortality of patients with CHD in Kazakhstan, using national large-scale registry data from the Unified National Electronic Healthcare System (UNEHS) for the period of 2014-2020. Methods: In this retrospective cohort study, the included data pertained to all patients diagnosed with CHD in Kazakhstan and registered in UNEHS between January 2014 and December 2020. CHD was defined based on International Classification of Diseases 10th Revision (ICD-10) codes Q20-Q26. Incidence, prevalence, and all-cause mortality rates were calculated per 100,000 population. Survival analysis was performed using Cox proportional hazards regression modeling and the Kaplan-Meier method. Results: In total, 66,512 patients were identified. Among them, 59,534 (89.5%) were diagnosed with a single CHD, while 6,978 (10.5%) had more than two CHDs. The median age at diagnosis was 0.08 years (interquartile range (IQR) 0.01 – 0.66) for people with multiple CHD types and 0.39 years (IQR 0.04 – 8.38) for those with a single CHD type. The most common CHD types were atrial septal defect (ASD) and ventricular septal defect (VSD), accounting for 25.8% and 21.2% of single CHD cases, respectively. The most common multiple types of CHD were ASD with VSD (23.4%), ASD with patent ductus arteriosus (PDA) (19.5%), and VSD with PDA (17.7%). The incidence rate of CHD decreased from 64.6 to 47.1 cases per 100,000 population among men and from 68.7 to 42.4 among women. The prevalence rose from 66.1 to 334.1 cases per 100,000 population among men and from 70.8 to 328.7 among women. Mortality rates showed a slight increase from 3.5 to 4.7 deaths per 100,000 in men and from 2.9 to 3.7 in women. Median follow-up was 5.21 years (IQR 2.47 – 11.69). Male sex (HR 1.60, 95% CI 1.45 - 1.77), having multiple CHDs (HR 2.45, 95% CI 2.01 - 2.97), and living in a rural area (HR 1.32, 95% CI 1.19 - 1.47) were associated with a higher risk of all-cause mortality. Conclusion: The incidence of CHD in Kazakhstan has shown a moderate decrease between 2014 and 2020, while prevalence and mortality have increased. Male sex, multiple CHD types, and rural residence were significantly associated with a higher risk of all-cause mortality.

Keywords: congenital heart defects (CHD), epidemiology, incidence, Kazakhstan, mortality, prevalence

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25621 Simulation of Glass Breakage Using Voronoi Random Field Tessellations

Authors: Michael A. Kraus, Navid Pourmoghaddam, Martin Botz, Jens Schneider, Geralt Siebert

Abstract:

Fragmentation analysis of tempered glass gives insight into the quality of the tempering process and defines a certain degree of safety as well. Different standard such as the European EN 12150-1 or the American ASTM C 1048/CPSC 16 CFR 1201 define a minimum number of fragments required for soda-lime safety glass on the basis of fragmentation test results for classification. This work presents an approach for the glass breakage pattern prediction using a Voronoi Tesselation over Random Fields. The random Voronoi tessellation is trained with and validated against data from several breakage patterns. The fragments in observation areas of 50 mm x 50 mm were used for training and validation. All glass specimen used in this study were commercially available soda-lime glasses at three different thicknesses levels of 4 mm, 8 mm and 12 mm. The results of this work form a Bayesian framework for the training and prediction of breakage patterns of tempered soda-lime glass using a Voronoi Random Field Tesselation. Uncertainties occurring in this process can be well quantified, and several statistical measures of the pattern can be preservation with this method. Within this work it was found, that different Random Fields as basis for the Voronoi Tesselation lead to differently well fitted statistical properties of the glass breakage patterns. As the methodology is derived and kept general, the framework could be also applied to other random tesselations and crack pattern modelling purposes.

Keywords: glass breakage predicition, Voronoi Random Field Tessellation, fragmentation analysis, Bayesian parameter identification

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25620 Ownership and Shareholder Schemes Effects on Airport Corporate Strategy in Europe

Authors: Dimitrios Dimitriou, Maria Sartzetaki

Abstract:

In the early days of the of civil aviation, airports are totally state-owned companies under the control of national authorities or regional governmental bodies. From that time the picture has totally changed and airports privatisation and airport business commercialisation are key success factors to stimulate air transport demand, generate revenues and attract investors, linked to reliable and resilience of air transport system. Nowadays, airport's corporate strategy deals with policies and actions, affecting essential the business plans, the financial targets and the economic footprint in a regional economy they serving. Therefore, exploring airport corporate strategy is essential to support the decision in business planning, management efficiency, sustainable development and investment attractiveness on one hand; and define policies towards traffic development, revenues generation, capacity expansion, cost efficiency and corporate social responsibility. This paper explores key outputs in airport corporate strategy for different ownership schemes. The airport corporations are grouped in three major schemes: (a) Public, in which the public airport operator acts as part of the government administration or as a corporised public operator; (b) Mixed scheme, in which the majority of the shares and the corporate strategy is driven by the private or the public sector; and (c) Private, in which the airport strategy is driven by the key aspects of globalisation and liberalisation of the aviation sector. By a systemic approach, the key drivers in corporate strategy for modern airport business structures are defined. Key objectives are to define the key strategic opportunities and challenges and assess the corporate goals and risks towards sustainable business development for each scheme. The analysis based on an extensive cross-sectional dataset for a sample of busy European airports providing results on corporate strategy key priorities, risks and business models. The conventional wisdom is to highlight key messages to authorities, institutes and professionals on airport corporate strategy trends and directions.

Keywords: airport corporate strategy, airport ownership, airports business models, corporate risks

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25619 Using Focus Groups to Identify Mon Set Menus of Bang Kadi Community in Bangkok

Authors: S. Nitiworakarn

Abstract:

In recent years, focus-group discussions, as a resources of qualitative facts collection, have gained popularity amongst practices within social science studies. Despite this popularity, studying qualitative information, particularly focus-group meetings, creates a challenge to most practitioner inspectors. The Mons, also known as Raman is considered to be one of the earliest peoples in mainland South-East Asia and to be found in scattered communities in Thailand, around the central valley and even in Bangkok. The present project responds to the needs identified traditional Mon set menus based on the participation of Bang Kadi community in Bangkok, Thailand. The aim of this study was to generate Mon food set menus based on the participation of the community and to study Mon food in set menus of Bang Kadi population by focus-group interviews and discussions during May to October 2015 of Bang Kadi community in Bangkok, Thailand. Data were collected using (1) focus group discussion between the researcher and 147 people in the community, including community leaders, women of the community and the elderly of the community (2) cooking between the researcher and 22 residents of the community. After the focus group discussion, the results found that Mon set menus of Bang Kadi residents involved of Kang Neng Kua-dit, Kang Luk-yom, Kang Som-Kajaeb, Kangleng Puk-pung, Yum Cha-cam, Pik-pa, Kao-new dek-ha and Num Ma-toom and the ingredients used in cooking are mainly found in local and seasonal regime. Most of foods in set menus are consequent from local wisdom.

Keywords: focus groups, Mon Food, set menus, Bangkok

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25618 Interdisciplinary Approach in Vocational Training for Orthopaedic Surgery

Authors: Mihail Nagea, Olivera Lupescu, Elena Taina Avramescu, Cristina Patru

Abstract:

Classical education of orthopedic surgeons involves lectures, self study, workshops and cadaver dissections, and sometimes supervised practical training within surgery, which quite seldom gives the young surgeons the feeling of being unable to apply what they have learned especially in surgical practice. The purpose of this paper is to present a different approach from the classical one, which enhances the practical skills of the orthopedic trainees and prepare them for future practice. The paper presents the content of the research project 2015-1-RO01-KA202-015230, ERASMUS+ VET ‘Collaborative learning for enhancing practical skills for patient-focused interventions in gait rehabilitation after orthopedic surgery’ which, using e learning as a basic tool , delivers to the trainees not only courses, but especially practical information through videos and case scenarios including gait analysis in order to build patient focused therapeutic plans, adapted to the characteristics of each patient. The outcome of this project is to enhance the practical skills in orthopedic surgery and the results are evaluated following the answers to the questionnaires, but especially the reactions within the case scenarios. The participants will thus follow the idea that any mistake within solving the cases might represent a failure of treating a real patient. This modern approach, besides using interactivity to evaluate the theoretical and practical knowledge of the trainee, increases the sense of responsibility, as well as the ability to react properly in real cases.

Keywords: interdisciplinary approach, gait analysis, orthopedic surgery, vocational training

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25617 The Usefulness of Premature Chromosome Condensation Scoring Module in Cell Response to Ionizing Radiation

Authors: K. Rawojć, J. Miszczyk, A. Możdżeń, A. Panek, J. Swakoń, M. Rydygier

Abstract:

Due to the mitotic delay, poor mitotic index and disappearance of lymphocytes from peripheral blood circulation, assessing the DNA damage after high dose exposure is less effective. Conventional chromosome aberration analysis or cytokinesis-blocked micronucleus assay do not provide an accurate dose estimation or radiosensitivity prediction in doses higher than 6.0 Gy. For this reason, there is a need to establish reliable methods allowing analysis of biological effects after exposure in high dose range i.e., during particle radiotherapy. Lately, Premature Chromosome Condensation (PCC) has become an important method in high dose biodosimetry and a promising treatment modality to cancer patients. The aim of the study was to evaluate the usefulness of drug-induced PCC scoring procedure in an experimental mode, where 100 G2/M cells were analyzed in different dose ranges. To test the consistency of obtained results, scoring was performed by 3 independent persons in the same mode and following identical scoring criteria. Whole-body exposure was simulated in an in vitro experiment by irradiating whole blood collected from healthy donors with 60 MeV protons and 250 keV X-rays, in the range of 4.0 – 20.0 Gy. Drug-induced PCC assay was performed on human peripheral blood lymphocytes (HPBL) isolated after in vitro exposure. Cells were cultured for 48 hours with PHA. Then to achieve premature condensation, calyculin A was added. After Giemsa staining, chromosome spreads were photographed and manually analyzed by scorers. The dose-effect curves were derived by counting the excess chromosome fragments. The results indicated adequate dose estimates for the whole-body exposure scenario in the high dose range for both studied types of radiation. Moreover, compared results revealed no significant differences between scores, which has an important meaning in reducing the analysis time. These investigations were conducted as a part of an extended examination of 60 MeV protons from AIC-144 isochronous cyclotron, at the Institute of Nuclear Physics in Kraków, Poland (IFJ PAN) by cytogenetic and molecular methods and were partially supported by grant DEC-2013/09/D/NZ7/00324 from the National Science Centre, Poland.

Keywords: cell response to radiation exposure, drug induced premature chromosome condensation, premature chromosome condensation procedure, proton therapy

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25616 In Life: Space as Doppelganger in “The House of Usher”

Authors: Tuğçe Arslan

Abstract:

In the dark and gloomy times of the Middle Ages, high, majestic, and frightening structures were revealed in the architectural field. Thus, gothic architecture began to find a place for itself in different areas and spread its influence. Gothic has found its place in almost every literary genre and manages to show itself as the dominant genre in the works it enters. It has exploited many concepts, such as a chest full of bad feelings, and creates a gloomy, scary, frightening, and pessimistic mood in the story with these concepts. One of the essential concepts it uses while creating these feelings is the concept of “Doppelganger.” With this concept, the authors make sense of the uncanny; at this point, they allow the spaces to act like characters, just like the uncanny feeling Edgar Allan Poe creates in his story “The Fall of the House of the Usher.” In this story by Edgar Allan Poe, attention should be paid to the symbolic link between the two, as “House of Usher” refers to the family and the building. And indeed, it is possible to see this minor rift as representative of a breakdown in family unity, specifically between Madeline and Roderick. Because although the home is not alive, it has some supernatural features that make it look like a living, breathing being. Therefore, the remainder of this paper will argue that apart from the apparent twins, the house should also qualify as a Doppelganger in the story. This study will first explore the physical and mental disorders of the twins and their journey to complement each other; next, in an attempt to demonstrate how the house as a non-living needs to be considered as a Doppelganger of the twins, a close reading on the house depictions will be scrutinized.

Keywords: Edgar Allan Poe, doppelganger, uncanny, gothic, space, home

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25615 Efficacy of Different Pest Control Strategies against Citrus Rind Borer (Prays Eendolemma Diakonoff) Infesting Pummelo (Citrus maxima)

Authors: Larry V. Aceres, Jesryl B. Paulite, Emelie M. Pelicano, J. A. Esteban, Mamangun

Abstract:

Citrus rind borer still the most important pest infesting pummelo in the Philippines particularly in the Davao region. Hence, management of the pest is very important for successful pummelo production. This study was conducted to assess the effectiveness of the different control strategies against citrus rind borer; to determine the best treatment in controlling citrus rind borer; and to calculate the profitability of the various treatments in pummelo production. The experiment was laid-out in Completely Randomized Design (CRD) with five treatments replicated three times. The treatments were: T1- curry tree leaf leachate, T2- neem tree leaf leachate, T3- bagging with an ordinary net, T4- treated check (chlorpyrifos & betacyflutrin) and T5- untreated check. Data were analyzed using the Analysis of Variance and the differences among treatment means were computed using the Tukey’s Honest Significant Difference. The results of the study revealed that the curry tree leaf leachate and bagging treatments provide significant protection to the pummelo fruits which is comparable with the treated check (chlorpyrifos & betacyflutrin). Neem tree leaf leachate is not effective in controlling citrus rind borer which is comparable with the untreated check. In cost and return analysis, the most economical and effective is the bagging treatment using ordinary net.

Keywords: curry tree, neem tree, bagging, citrus rind borer

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25614 Nanoparticles in Drug Delivery and Therapy of Alzeheimer's Disease

Authors: Nirupama Dixit, Anyaa Mittal, Neeru Sood

Abstract:

Alzheimer’s disease (AD) is a progressive form of dementia, contributing to up to 70% of cases, mostly observed in elderly but is not restricted to old age. The pathophysiology of the disease is characterized by specific pathological changes in brain. The changes (i.e. accumulation of metal ions in brain, formation of extracellular β-amyloid (Aβ) peptide aggregates and tangle of hyper phosphorylated Tau protein inside neurons) damage the neuronal connections irreversibly. The current issues in improvement of life quality of Alzheimer's patient lies in the fact that the diagnosis is made at a late stage of the disease and the medications do not treat the basic causes of Alzheimer's. The targeted delivery of drug through the blood brain barrier (BBB) poses several limitations via traditional approaches for treatment. To overcome these drug delivery limitation, nanoparticles provide a promising solution. This review focuses on current strategies for efficient targeted drug delivery using nanoparticles and improving the quality of therapy provided to the patient. Nanoparticles can be used to encapsulate drug (which is generally hydrophobic) to ensure its passage to brain; they can be conjugated to metal ion chelators to reduce the metal load in neural tissue thus lowering the harmful effects of oxidative damage; can be conjugated with drug and monoclonal antibodies against BBB endogenous receptors. Finally this review covers how the nanoparticles can play a role in diagnosing the disease.

Keywords: Alzheimer's disease, β-amyloid plaques, blood brain barrier, metal chelators, nanoparticles

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25613 Embodying the Ecological Validity in Creating the Sustainable Public Policy: A Study in Strengthening the Green Economy in Indonesia

Authors: Gatot Dwi Hendro, Hayyan ul Haq

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This work aims to explore the strategy in embodying the ecological validity in creating the sustainability of public policy, particularly in strengthening the green economy in Indonesia. This green economy plays an important role in supporting the national development in Indonesia, as it is a part of the national policy that posits the primary priority in Indonesian governance. The green economy refers to the national development covering strategic natural resources, such as mining, gold, oil, coal, forest, water, marine, and the other supporting infrastructure for products and distribution, such as fabrics, roads, bridges, and so forth. Thus, all activities in those national development should consider the sustainability. This sustainability requires the strong commitment of the national and regional government, as well as the local governments to put the ecology as the main requirement for issuing any policy, such as licence in mining production, and developing and building new production and supporting infrastructures for optimising the national resources. For that reason this work will focus on the strategy how to embody the ecological values and norms in the public policy. In detail, this work will offer the method, i.e. legal techniques, in visualising and embodying the norms and public policy that valid ecologically. This ecological validity is required in order to maintain and sustain our collective life.

Keywords: ecological validity, sustainable development, coherence, Indonesian Pancasila values, environment, marine

Procedia PDF Downloads 477
25612 Laser - Ultrasonic Method for the Measurement of Residual Stresses in Metals

Authors: Alexander A. Karabutov, Natalia B. Podymova, Elena B. Cherepetskaya

Abstract:

The theoretical analysis is carried out to get the relation between the ultrasonic wave velocity and the value of residual stresses. The laser-ultrasonic method is developed to evaluate the residual stresses and subsurface defects in metals. The method is based on the laser thermooptical excitation of longitudinal ultrasonic wave sand their detection by a broadband piezoelectric detector. A laser pulse with the time duration of 8 ns of the full width at half of maximum and with the energy of 300 µJ is absorbed in a thin layer of the special generator that is inclined relative to the object under study. The non-uniform heating of the generator causes the formation of a broadband powerful pulse of longitudinal ultrasonic waves. It is shown that the temporal profile of this pulse is the convolution of the temporal envelope of the laser pulse and the profile of the in-depth distribution of the heat sources. The ultrasonic waves reach the surface of the object through the prism that serves as an acoustic duct. At the interface ‚laser-ultrasonic transducer-object‘ the conversion of the most part of the longitudinal wave energy takes place into the shear, subsurface longitudinal and Rayleigh waves. They spread within the subsurface layer of the studied object and are detected by the piezoelectric detector. The electrical signal that corresponds to the detected acoustic signal is acquired by an analog-to-digital converter and when is mathematically processed and visualized with a personal computer. The distance between the generator and the piezodetector as well as the spread times of acoustic waves in the acoustic ducts are the characteristic parameters of the laser-ultrasonic transducer and are determined using the calibration samples. There lative precision of the measurement of the velocity of longitudinal ultrasonic waves is 0.05% that corresponds to approximately ±3 m/s for the steels of conventional quality. This precision allows one to determine the mechanical stress in the steel samples with the minimal detection threshold of approximately 22.7 MPa. The results are presented for the measured dependencies of the velocity of longitudinal ultrasonic waves in the samples on the values of the applied compression stress in the range of 20-100 MPa.

Keywords: laser-ultrasonic method, longitudinal ultrasonic waves, metals, residual stresses

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25611 Engineering Microstructural Evolution during Arc Wire Directed Energy Deposition of Magnesium Alloy (AZ31)

Authors: Nivatha Elangovan, Lakshman Neelakantan, Murugaiyan Amirthalingam

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Magnesium and its alloys are widely used for various lightweight engineering and biomedical applications as they render high strength to low weight ratio and excellent corrosion resistance. These alloys possess good bio-compatibility and similar mechanical properties to natural bone. However, manufacturing magnesium alloy components by conventional formative and subtractive methods is challenging due to their poor castability, oxidation potential, and machinability. Therefore, efforts are made to produce complex-design containing magnesium alloy components by additive manufacturing (AM). Arc-wire directed energy deposition (AW-DED), also known as wire arc additive manufacturing (WAAM), is more attractive to produce large volume components with increased productivity than any other AM technique. In this research work, efforts were made to optimise the deposition parameters to build thick-walled (about 10 mm) AZ31 magnesium alloy components by a gas metal arc (GMA) based AW-DED process. By using controlled dip short-circuiting metal transfer in a GMA process, depositions were carried out without defects and spatter formation. Current and voltage waveforms were suitably modified to achieve stable metal transfer. Moreover, the droplet transfer behaviour was analysed using high-speed image analysis and correlated with arc energy. Optical and scanning electron microscopy analyses were carried out to correlate the influence of deposition parameters with the microstructural evolution during deposition. The investigation reveals that by carefully controlling the current-voltage waveform and droplet transfer behaviour, it is possible to stabilise equiaxed grain microstructures in the deposited AZ31 components. The printed component exhibited an improved mechanical property as equiaxed grains improve the ductility and enhance the toughness. The equiaxed grains in the component improved the corrosion-resistant behaviour of other conventionally manufactured components.

Keywords: arc wire directed energy deposition, AZ31 magnesium alloy, equiaxed grain, corrosion

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25610 Discovering New Organic Materials through Computational Methods

Authors: Lucas Viani, Benedetta Mennucci, Soo Young Park, Johannes Gierschner

Abstract:

Organic semiconductors have attracted the attention of the scientific community in the past decades due to their unique physicochemical properties, allowing new designs and alternative device fabrication methods. Until today, organic electronic devices are largely based on conjugated polymers mainly due to their easy processability. In the recent years, due to moderate ET and CT efficiencies and the ill-defined nature of polymeric systems the focus has been shifting to small conjugated molecules with well-defined chemical structure, easier control of intermolecular packing, and enhanced CT and ET properties. It has led to the synthesis of new small molecules, followed by the growth of their crystalline structure and ultimately by the device preparation. This workflow is commonly followed without a clear knowledge of the ET and CT properties related mainly to the macroscopic systems, which may lead to financial and time losses, since not all materials will deliver the properties and efficiencies demanded by the current standards. In this work, we present a theoretical workflow designed to predict the key properties of ET of these new materials prior synthesis, thus speeding up the discovery of new promising materials. It is based on quantum mechanical, hybrid, and classical methodologies, starting from a single molecule structure, finishing with the prediction of its packing structure, and prediction of properties of interest such as static and averaged excitonic couplings, and exciton diffusion length.

Keywords: organic semiconductor, organic crystals, energy transport, excitonic couplings

Procedia PDF Downloads 251