Search results for: blood glucose level

Authors: Jessica Gu, Yu Chen

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Knowledge Management (KM) is undoubtable crucial to organizational value creation, learning, and adaptation. Although the rapidly growing KM domain has been fueled with full-fledged methodologies and technologies, studies on KM evolution that bridge the organizational performance and adaptation to the organizational environment are still rarely attempted. In particular, creation (or generation) and diffusion (or share/exchange) of knowledge are of the organizational primary concerns on the problem-solving perspective, however, the optimized distribution of knowledge creation and diffusion endeavors are still unknown to knowledge workers. This research proposed an agent-based model of knowledge creation and diffusion in an organization, aiming at elucidating how the intertwining knowledge flows at microscopic level lead to optimized organizational performance at macroscopic level through evolution, and exploring what exogenous interventions by the policy maker and endogenous adjustments of the knowledge workers can better cope with different environmental conditions. With the developed model, a series of simulation experiments are conducted. Both long-term steady-state and time-dependent developmental results on organizational performance, network and structure, social interaction and learning among individuals, knowledge audit and stocktaking, and the likelihood of choosing knowledge creation and diffusion by the knowledge workers are obtained. One of the interesting findings reveals a non-monotonic phenomenon on organizational performance under turbulent environment while a monotonic phenomenon on organizational performance under a stable environment. Hence, whether the environmental condition is turbulence or stable, the most suitable exogenous KM policy and endogenous knowledge creation and diffusion choice adjustments can be identified for achieving the optimized organizational performance. Additional influential variables are further discussed and future work directions are finally elaborated. The proposed agent-based model generates evidence on how knowledge worker strategically allocates efforts on knowledge creation and diffusion, how the bottom-up interactions among individuals lead to emerged structure and optimized performance, and how environmental conditions bring in challenges to the organization system. Meanwhile, it serves as a roadmap and offers great macro and long-term insights to policy makers without interrupting the real organizational operation, sacrificing huge overhead cost, or introducing undesired panic to employees.

Keywords: knowledge creation, knowledge diffusion, agent-based modeling, organizational performance, decision making evolution

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Authors: Natalia Alonso-Alberca, Ana I. Vergara

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From the very first years of their life, children are confronted with situations in which they need to deal with emotions. The family provides the first emotional experiences, and it is in the family context that children usually take their first steps towards acquiring emotion knowledge. Parents play a key role in this important task, helping their children develop emotional skills that they will need in challenging situations throughout their lives. Specifically, mothers are models imitated by their children. They create specific spatial and temporal contexts in which children learn about emotions, their causes, consequences, and complexity. This occurs not only through what mothers say or do directly to the child. Rather, it occurs, to a large extent, through the example that they set using their own emotional skills. The aim of the current study was to analyze how maternal abilities to perceive and to manage emotions influence children’s emotion knowledge, specifically, their emotion situation knowledge, taking into account the role played by the mother’s personality, the time spent together, and controlling the effect of age, sex and the child’s verbal abilities. Participants were 153 children from 4 schools in Spain, and their mothers. Children (41.8% girls)age range was 35 - 72 months. Mothers (N = 140) age (M = 38.7; R = 27-49). Twelve mothers had more than one child participating in the study. Main variables were the child´s emotion situation knowledge (ESK), measured by the Emotion Matching Task (EMT), and receptive language, using the Picture Vocabulary Test. Also, their mothers´ Emotional Intelligence (EI), through the Mayer, Salovey, Caruso Emotional Intelligence Test (MSCEIT) and personality, with The Big Five Inventory were analyzed. The results showed that the predictive power of maternal emotional skills on ESK was moderated by the mother’s personality, affecting both the direction and size of the relationships detected: low neuroticism and low openness to experience lead to a positive influence of maternal EI on children’s ESK, while high levels in these personality dimensions resulted in a negative influence on child´s ESK. The time that the mother and the child spend together was revealed as a positive predictor of this EK, while it did not moderate the influence of the mother's EI on child’s ESK. In light of the results, we can infer that maternal EI is linked to children’s emotional skills, though high level of maternal EI does not necessarily predict a greater degree of emotionknowledge in children, which seems rather to depend on specific personality profiles. The results of the current study indicate that a good level of maternal EI does not guarantee that children will learn the emotional skills that foster prosocial adaptation. Rather, EI must be accompanied by certain psychological characteristics (personality traits in this case).

Keywords: emotional intelligence, emotion situation knowledge, mothers, personality, young children

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Authors: Samuel Capintero, Ole H. Petersen

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This paper examines the utilization of public-private partnerships for the building and operation of wastewater treatment plants. Our research focuses on risk allocation in this kind of projects. Our analysis builds on more than hundred wastewater treatment plants built and operated through PPP projects in Aragon (Spain). The paper illustrates the consequences of an inadequate management of construction risk and an unsuitable transfer of demand risk in wastewater treatment plants. It also shows that the involvement of many public bodies at local, regional and national level further increases the complexity of this kind of projects and make time delays more likely.

Keywords: wastewater, treatment plants, PPP, construction

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Authors: Syed Asif Hassan, Tabrej Khan

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Multiple sclerosis (MS) is a chronic demyelinating autoimmune disorder, of the central nervous system (CNS). In the present scenario, the current therapies either do not halt the progression of the disease or have side effects which limit the usage of current Disease Modifying Therapies (DMTs) for a longer period of time. Therefore, keeping the current treatment failure schema, we are focusing on screening novel analogues of the available DMTs that specifically bind and inhibit the Sphingosine1-phosphate receptor1 (S1PR1) thereby hindering the lymphocyte propagation toward CNS. The novel drug-like analogs molecule will decrease the frequency of relapses (recurrence of the symptoms associated with MS) with higher efficacy and lower toxicity to human system. In this study, an integrated approach involving ligand-based virtual screening protocol (Ultrafast Shape Recognition with CREDO Atom Types (USRCAT)) to identify the non-toxic drug like analogs of the approved DMTs were employed. The potency of the drug-like analog molecules to cross the Blood Brain Barrier (BBB) was estimated. Besides, molecular docking and simulation using Auto Dock Vina 1.1.2 and GOLD 3.01 were performed using the X-ray crystal structure of Mtb LprG protein to calculate the affinity and specificity of the analogs with the given LprG protein. The docking results were further confirmed by DSX (DrugScore eXtented), a robust program to evaluate the binding energy of ligands bound to the ligand binding domain of the Mtb LprG lipoprotein. The ligand, which has a higher hypothetical affinity, also has greater negative value. Further, the non-specific ligands were screened out using the structural filter proposed by Baell and Holloway. Based on the USRCAT, Lipinski’s values, toxicity and BBB analysis, the drug-like analogs of fingolimod and BG-12 showed that RTL and CHEMBL1771640, respectively are non-toxic and permeable to BBB. The successful docking and DSX analysis showed that RTL and CHEMBL1771640 could bind to the binding pocket of S1PR1 receptor protein of human with greater affinity than as compared to their parent compound (Fingolimod). In this study, we also found that all the drug-like analogs of the standard MS drugs passed the Bell and Holloway filter.

Keywords: antagonist, binding affinity, chemotherapeutics, drug-like, multiple sclerosis, S1PR1 receptor protein

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Authors: Donghee Kang

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Background: Cancer pain is very difficult to control as the mechanism of pain is varied, and the patient has several co-morbidities. The use of Intravenous Patient-Controlled Analgesia (IV-PCA) can effectively control underlying pain and breakthrough pain. Ketamine is used in many pain patients due to its unique analgesic effect. In this study, it was checked whether there was a difference in the amount of analgesic usage, pain control degree, and side effects between patients who controlled pain with fentanyl-based IV-PCA and those who added Ketamine for pain control. Methods: Among the patients referred to this department for cancer pain, IV-PCA was applied to patients who were taking sufficient oral analgesics but could not control them or had blood clotting disorders that made the procedure difficult, and this patient group was targeted. In IV-PCA, 3000 mcg of Fentanyl, 160 mg of Nefopam, and 0.3 mg of Ramosetrone were mixed with normal saline to make a total volume of 100 ml. Group F used this IV-PCA as it is, and group K mixed 250 mg of Ketamine with normal saline to make a total volume of 100 ml. For IV-PCA, the basal rate was 0.5ml/h, the bolus was set to 1ml when pressed once, and the lockout time was set to 15 minutes. If pain was not controlled after IV-PCA application, 500 mcg of Fentanyl was added, and if excessive sedation or breathing difficulties occurred, the use was stopped for one hour. After that, the degree of daily pain control, analgesic usage, and side effects were investigated for seven days using this IV-PCA. Results: There was no difference between the two groups in the demographic data. Both groups had adequate pain control. Initial morphine milligram equivalents did not differ between the two groups, but the total amount of Fentanyl used for seven days was significantly different between the two groups [p=0.014], and group F used more Fentanyl through IV-PCA. In addition, the amount of sleeping pills used during the seven days was higher in Group F [p<0.01]. Overall, there was no difference in the frequency of side effects between the two groups, but the nausea was more frequent in Group F [p=0.031]. Discussion: When the two groups were compared, pain control was good in both groups. This seems to be because Fentanyl-based IV-PCA showed an adequate pain control effect. However, there was a significant difference in the total amount of opioid (Fentanyl) used, which is thought to be the opioid-sparing effect of Ketamine. Also, among the side effects, nausea was significantly less, which is thought to be possible because the amount of opioids used in the Ketamine group was small. The frequency of requesting sleeping pills was significantly less in the group using Ketamine, and it seems that Ketamine also helped improve sleep quality. In conclusion, using Ketamine with an opioid to control pain seems to have advantages. IV-PCA, which can be used effectively when other procedures are difficult, is more effective and safer when used together with Ketamine than opioids alone.

Keywords: cancer pain, intravenous patient-controlled analgesia, Ketamine, opioid

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Authors: Diego Caballero Vélez

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In 1997 the Schengen Convention was incorporated in the mainstream of EU law by the Amsterdam Treaty. It came into effect in 1999 with the abolition of internal border controls in the EU, a milestone in the European integration project. In the meantime, due to the Yugoslav wars, nearly 700,000 asylum applications were filed in the European countries provoking a major refugee crisis. During this period, the opening of Eastern Europe fostered more cooperation and policy-making at the EU level in migration issues. Currently, a similar migratory crisis is taking place in Europe. The Syrian war has caused the most massive influx of immigrants in Europe since World War II. Nevertheless, the EU is adopting different migration policies from those implemented during the Yugoslav migration crisis. The current crisis has not led to a common European position but national responses have been offered on migration policies and responsibility for border security and asylum-seekers. A lot of factors can explain this change from a cooperation scenario to a no cooperation one, such as the economic crisis, but this research is focused on the premise that 'threat perception' lies at the core of some states grand strategies towards migration and it also influences in multilateral or unilateral responses. Migration rests at the nexus of three dimensions of security, including geopolitical interests, material production, and internal security. According to some scholars, migration policy is an 'integral instrument' of state grand strategy in that context. Political integration at the EU might be altered with the emergence of existential threats. In other words, some areas of the European cooperation can be transformed when a 'critical juncture' occurs, for instance a migration crisis. In that instance, Member states could see migration as a matter of threat that modifies their national interests and willingness to embrace international cooperation. This research will focus on EU Member states´ perceptions of the 90´s migration crisis and the current one. The goal is to evaluate to what extent the perceptions of threat are one of the main factors for explaining the transition from a cooperation scenario to a no-cooperation one in European asylum and security policies. To analyze threat perception in both migration crisis, some relevant Member states are treated as cases of study and a comparative analysis is carried out based on public opinion polls, public and policy discourse in migration, voting practices and deconstruction of the migration policies themselves both at EU level and a national one.

Keywords: cooperation, migration crisis, national responses, threat perception

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Authors: J. Iwaro, A. Mwasha, K. Ramsubhag

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Global warming has become a threat of our time. It poses challenges to the existence of beings on earth, the built environment, natural environment and has made a clear impact on the level of energy and water consumption. As such, increase in the ambient temperature increases indoor and outdoor temperature level of the buildings which brings about the use of more energy and mechanical air conditioning systems. In addition, in view of the increased modernization and economic growth in the developing countries, a significant amount of energy is being used, especially those with hot climatic conditions. Since modernization in developing countries is rising rapidly, more pressure is being placed on the buildings and energy resources to satisfy the indoor comfort requirements. This paper presents a sustainable passive roof solution as a means of reducing energy cooling loads for satisfying human comfort requirements in a hot climate. As such, the study based on the field study data discusses indoor thermal roof design strategies for a hot climate by investigating the impacts of roof thermal performance on indoor thermal comfort in naturally ventilated building envelope small scaled structures. In this respect, the traditional concrete flat roof, corrugated galvanised iron roof and pre-painted standing seam roof were used. The experiment made used of three identical small scale physical models constructed and sited on the roof of a building at the University of the West Indies. The results show that the utilization of insulation in traditional roofing systems will significantly reduce heat transfer between the internal and ambient environment, thus reducing the energy demand of the structure and the relative carbon footprint of a structure per unit area over its lifetime. Also, the application of flat slab concrete roofing system showed the best performance as opposed to the metal roof sheeting alternative systems. In addition, it has been shown experimentally through this study that a sustainable passive roof solution such as insulated flat concrete roof in hot dry climate has a better cooling strength that can provide building occupant with a better thermal comfort, conducive indoor conditions and energy efficiency.

Keywords: building envelope, roof, energy consumption, thermal comfort

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Authors: Amin Derakhshan, Mohammad Mikaili, Mohammad Ali Khalilzadeh, Amin Mohammadian

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This paper proposes a stress recognition system from multi-modal bio-potential signals. For stress recognition, Support Vector Machines (SVM) and LDA are applied to design the stress classifiers and its characteristics are investigated. Using gathered data under psychological polygraph experiments, the classifiers are trained and tested. The pattern recognition method classifies stressful from non-stressful subjects based on labels which come from polygraph data. The successful classification rate is 96% for 12 subjects. It means that facial thermal imaging due to its non-contact advantage could be a remarkable alternative for psycho-physiological methods.

Keywords: stress, thermal imaging, face, SVM, polygraph

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Authors: U. Yavas, M. Gokasan

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Control of diesel engine’s air path has drawn a lot of attention due to its multi input-multi output, closed coupled, non-linear relation. Today, precise control of amount of air to be combusted is a must in order to meet with tight emission limits and performance targets. In this study, passenger car size diesel engine is modeled by AVL Boost RT, and then simulated with standard, industry level PID controllers. Finally, linear model predictive control is designed and simulated. This study shows the importance of modeling and control of diesel engines with flexible algorithm development in computer based systems.

Keywords: predictive control, engine control, engine modeling, PID control, feedforward compensation

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Authors: Fulufhelo Oscar Maphiri-Makananise

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The main purpose of this paper is to explore and provide substantiated evidence based on the usage patterns of Information and Communication Technologies (ICTs) by females in the Vhembe District in Limpopo-Province, South Africa. The study presents a broader picture and understanding about the usage of ICTs from female’s perspective. The significance of this study stems from the need to discover the role, relevance and usage patterns of ICTs such as smartphones, computers, laptops, and iPods, internet and social networking sites among females following the trends of new media technologies in the society. The main objective of the study was to investigate the usability and accessibility of ICTs to empower the Vhembe District females in South Africa. The study used quantitative research method together with elements of qualitative research to determine the major ideas, perceptions and usage patterns of ICTs by females in the District. Data collection involved structured and self-administered questionnaire with both closed-ended and open-ended questions. Two groups of respondents participated in this study. Media Studies female students (n=50) at the University of Venda provided their ideas and perceptions about the usefulness and usage patterns of ICTs such as smartphones, internet and computers at the university level, while the second group were (n=50) Makhado comprehensive school learners who also provided their perceptions and ideas about the use of ICTs at the high school level. Also, the study provides a more balanced, accurate and rational results on the pertinent issues that concern the use of ICTs by females in the Vhembe District. The researcher also believes that the findings of the study are useful as a guideline and model for ICT intervention that work as an empowerment to women in South Africa. The study showed that the main purpose of using ICTs by females was to search information for writing assignments, conducting research, dating, exchanging ideas and networking with friends and relatives that are also members of social networking sites and maintaining existing friends in real life. The study further revealed that most females were using ICTs for social purposes and accessing the internet than entertaining themselves. The finding also indicated a high number of females that used ICTs for e-learning (62%) and social purposes (85%). Moreover, the study centred on providing strong insightful information on the females’ usage patterns and their perceptions of ICTs in the Vhembe district of Limpopo province.

Keywords: female users, information and communication technologies, internet, usage patterns

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Authors: Chih-Yuan Weng

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It may be a common sense that indigenous people in Taiwan, like their counterparts in the rest of the world, are generally more disadvantaged than other citizens in terms of all sorts of socioeconomic indicators. However, it has also been well-documented in the literature that there is always significant variation in the level of indigenous poverty, both among individuals and among tribes, which can be obscured by a national survey that does not take into account the heterogeneity, such as tribal locations, among indigenous people. Thus, using a Truku tribe in a remote county of Taiwan (i.e., Hualien County) as an example, this study aims at investigating whether and how the socioeconomic livelihood of the indigenous residents would be damaged by the remoteness of their tribal community.

Keywords: indigenous people, tribal community, poverty, socioeconomic livelihood, remoteness

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Authors: Vaclav Sadilek, Miroslav Vorechovsky

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The paper deals with the classical fiber bundle model of equal load sharing, sometimes referred to as the Daniels' bundle or the democratic bundle. Daniels formulated a multidimensional integral and also a recursive formula for evaluation of the strength cumulative distribution function. This paper describes three algorithms for evaluation of the recursive formula and also their implementations with source codes in high-level programming language Python. A comparison of the algorithms are provided with respect to execution time. Analysis of orders of magnitudes of addends in the recursion is also provided.

Keywords: equal load sharing, mpmath, python, strength of Daniels' bundle

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Authors: P. Thachitasing, N. Jansawang, W. Rakrai, T. Santiboon

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The aim of this study is to investigate of the comparing the instructional design models between the Think-Pair-Share and Conventional Learning (5E Inquiry Model) Processes to enhance students’ learning achievements and their problem solving skills on stoichiometry issue for concerning the 2-instructional method with a sample consisted of 80 students in 2 classes at the 11th grade level in Chaturaphak Phiman Ratchadaphisek School. Students’ different learning outcomes in chemistry classes with the cluster random sampling technique were used. Instructional Methods designed with the 40-experimenl student group by Think-Pair-Share process and the 40-controlling student group by the conventional learning (5E Inquiry Model) method. These learning different groups were obtained using the 5 instruments; the 5-lesson instructional plans of Think-Pair-Share and STEM Education Method, students’ learning achievements and their problem solving skills were assessed with the pretest and posttest techniques, students’ outcomes of their instructional the Think-Pair-Share (TPSM) and the STEM Education Methods were compared. Statistically significant was differences with the paired t-test and F-test between posttest and pretest technique of the whole students in chemistry classes were found, significantly. Associations between student learning outcomes in chemistry and two methods of their learning to students’ learning achievements and their problem solving skills also were found. The use of two methods for this study is revealed that the students perceive their learning achievements to their problem solving skills to be differently learning achievements in different groups are guiding practical improvements in chemistry classrooms to assist teacher in implementing effective approaches for improving instructional methods. Students’ learning achievements of mean average scores to their controlling group with the Think-Pair-Share Model (TPSM) are lower than experimental student group for the STEM education method, evidence significantly. The E1/E2 process were revealed evidence of 82.56/80.44, and 83.02/81.65 which results based on criteria are higher than of 80/80 standard level with the IOC, consequently. The predictive efficiency (R2) values indicate that 61% and 67% and indicate that 63% and 67% of the variances in chemistry classes to their learning achievements on posttest in chemistry classes of the variances in students’ problem solving skills to their learning achievements to their chemistry classrooms on Stoichiometry issue with the posttest were attributable to their different learning outcomes for the TPSM and STEMe instructional methods.

Keywords: comparisons, students’ learning achievements, think-pare-share model (TPSM), stem education, problem solving skills, chemistry classes, stoichiometry issue

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Authors: Mohammadjavad Sotoudeheian, Navid Farahmandian

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Kawasaki disease (KD) is the primary cause of acquired pediatric heart disease as an acute vasculitis. In children with prolonged fever, rash, and inflammation of the mucosa KD must be considered as a clinical diagnosis. There is a persuasive suggestion of immune-mediated damage as the pathophysiologic cascade of KD. For example, the invasion of cytotoxic T-cells supports a viral etiology and the inflammasome of the innate immune system is a critical component in the vasculitis formation in KD. Animal models of KD propose the cytokine profiles, such as increased IL-1 and GM-CSF, which cause vascular damage. CRP and IFN-γ elevated expression and the upregulation of IL-6, and IL-10 production are also described in previous studies. Untreated KD is a critical risk factor for coronary artery diseases and myocardial infarction. Vascular damage may encompass amplified T-cell activity. SMAD3 is an essential molecule in down-regulating T-cells and increasing expression of FoxP3. It has a critical effect in the differentiation of regulatory T-cells. The discrepancy of regulatory T-cells and pro-inflammatory Th17 has been studied in acute coronary syndrome during KD. However in the coronary artery damaged lymphocytes and IgA plasma cells are seen at the lesion locations, the major immune cells in the coronary lesions are monocytes/macrophages and neutrophils. These cells secrete TNF-α, and activates matrix metalloprotease (MMP)-9, reducing the integrity of vessels and prompting patients to arise aneurysm. MMPs can break down the components of the extracellular matrix and assist immune cell movement. IVIG as an effective form of treatment clarified the role of the immune system, which may target pathogenic antigens and regulate cytokine production. Several reports have revealed that in the coronary arteries, high expression of MMP-9 in monocyte/macrophage results in pathologic cascades. Curcumin is a potent antioxidant and anti-inflammatory molecule. Curcumin decreases the production of reactive oxygen and nitrogen species and inhibits transcription factors like AP-1 and NF-κB. Curcumin also contains the characteristics of inhibitory effects on MMPs, especially MMP-9. The upregulation of MMP-9 is an important cellular response. Curcumin treatment caused a reverse effect and down-regulates MMP-9 gene expression which may fund the anti-inflammatory effect. Curcumin inhibits MMP-9 expression via PKC and AMPK-dependent pathways in Human monocytes cells. Elevated expression and activity of MMP-9 are correlated with advanced vascular lesions. AMPK controls lipid metabolism and oxidation, and protein synthesis. AMPK is also necessary for the MMP-9 activity and THP-1 cell adhesion to endothelial cells. Curcumin was shown to inhibit the activation of AMPKα. Compound C (AMPK inhibitor) inhibits MMP-9 expression level. Therefore, through inactivating AMPKs and PKC, curcumin decreases the MMP-9 level, which results in inhibiting monocyte/macrophage differentiation. Compound C also suppress the phosphorylation of three major classes of MAP kinase signaling, suggesting that curcumin may suppress MMP-9 level by inactivation of MAPK pathways. MAPK cascades are activated to induce the expression of MMP-9. Curcumin inhibits MAPKs phosphorylation, which contributes to the down-regulation of MMP-9. This study demonstrated that the potential inhibitory properties of curcumin over MMP-9 lead to a therapeutic strategy to reduce the risk of coronary artery involvement during KD.

Keywords: MMP-9, coronary artery aneurysm, Kawasaki’s disease, curcumin, AMPK, immune system, NF-κB, MAPK

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Authors: A. Gazdzinska, P. Jagielski, E. Kaniewska, S. P. Gazdzinski, M. Wylezol

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Background: In the multi-factor etiology of obesity, an increasing degree of importance is attributed to behavioral factors. Lifestyle and health-oriented behaviors heavily influence the treatment of multiple diseases, including obesity. However, only a few studies evaluated health-related behaviors exhibited by patients qualified for bariatric surgery. None of them was performed in Polish population. Aim: Assessment of health behaviors of obese patients according to the degree of mood disorders. Method: The study involved 93 patients (66 females) who were qualified for bariatric surgery in the Department of Surgery of the Military Institute of Aviation Medicine in Warsaw. Diagnostic instrument was the Juczynski’s Inventory of Health Behavior (HBI), which evaluates health behavior in four categories, i.e. proper nutrition habits (PNH), preventive behavior (PH), health practices (HP) and positive mental attitude (PMA). The average HBI falls in the range between 24 and 120 points, for each category of health behaviors fall between 1 and 5 (higher score means higher severity declared healthy behaviors). The depressive symptoms in patients were assessed with Beck Depression Inventory (BDI). All analyses were conducted using STATISTICA 12. Results: The average age was 44.2 ± 11.5 years, mean BMI was 44.3 ± 10.5 kg/m2 and 46.8 ± 7.6 kg/m2, in females and males respectively. According to BDI, 32% patients had mild level of depression, 10% moderate and 14% severe depression. BDI scores were not different between females and males. Low results with regard to the health behaviors declared were obtained by 35.5 % of patients, medium by 44.0%, while high ones by only 20.5%. On average, patients gained 3.28 points in PNH, 3.37 points in PH, 3.29 points in HP, while 3.42 in the PMA category, showing average intensity of these behaviors. These health behaviors were practiced significantly more often by women (p = 0.04). The average HBI was 80.2; with average score of 81.5 for females and 76.6 for males, respectively (p = 0.03). Women were better in the PNH category (p = 0.02). A positive correlation was found between age and all categories of health behaviors, in particular PNH (R = 0.38; p = 0.001), PH (R = 0.26; p = 0.01), HP (R = 0.27; p = 0.01) and PMA (R = 0.24; p = 0.02), independent of gender. The severity of depression had a significant impact only on the behaviors associated with proper eating habits, which saw a negative correlation between BDI scores and the PNH (R = -0.21; p = 0.04). Conclusions: Majority of morbidly obese patients qualified for bariatric surgery obtained low to average scores in health behavior questionnaire. However, these results are similar in comparison with the Polish adult population. In accordance to these results, it seems that healthy behaviors, among them eating behaviors, do not appear to be a cause of obesity epidemic or they might be acquired when the disease is already underway. Female gender and age had a positive effect, and depression had a negative effect on the level of health behaviors among patients qualified for bariatric surgery.

Keywords: depression, habits, health behaviours, obesity

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Authors: J. T. Manhire

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A tax authority wants to take actions it knows will foster the greatest degree of voluntary taxpayer compliance to reduce the “tax gap.” This paper suggests that even if a tax authority could attain a state of complete knowledge, there are constraints on whether and to what extent such actions would result in reducing the macro-level tax gap. These limits are not merely a consequence of finite agency resources. They are inherent in the system itself. To show that this is one possible interpretation of the tax gap data, the paper formulates known results in a different way by analyzing tax compliance as a population with a single covariate. This leads to a standard use of the logistic map to analyze the dynamics of non-compliance growth or decay over a sequence of periods. This formulation gives the same results as the tax gap studies performed over the past fifty years in the U.S. given the published margins of error. Limitations and recommendations for future work are discussed, along with some implications for tax policy.

Keywords: income tax, logistic map, tax compliance, tax law

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Authors: Abishek Rajkumar

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Antibiotic resistance can occur naturally given the selective pressure placed on antibiotics. Within a large population of bacteria, there is a significant chance that some of those bacteria can develop resistance via mutations or genetic recombination. However, a growing public health concern has arisen over the fact that antibiotic resistance has increased significantly over the past few decades. This is because humans have been over-consuming and producing antibiotics, which has ultimately accelerated the antibiotic resistance seen in these bacteria. The product of all of this is an ongoing race between scientists and the bacteria as bacteria continue to develop resistance, which creates even more demand for an antibiotic that can still terminate the newly resistant strain of bacteria. This paper will focus on a myriad of aspects of antibiotic resistance in bacteria starting with how it occurs on a molecular level and then focusing on the antibiotic concentrations and how they affect the resistance and fitness seen in bacteria.

Keywords: antibiotic, molecular, mutation, resistance

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Authors: J. B. Athavale, Sean Clarke

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Introduction According to ancient Indian scriptures, a person’s consciousness includes the physical body, the vital energy sheath (Pranshakti), the mental body (which includes one’s feelings and emotions), the intellectual body (which refers to one’s decision-making ability), and the Soul (which is the God Principle that resides in every person). Apart from the physical body, all the other aspects are subtle in nature. In today’s world, much attention is given to one’s physical appearance and intellectual prowess. While there have been improvements in the attention given to mental health, its complete nature is not understood, and in many cultures, mental ill health is considered taboo and looked down upon. Regarding the spiritual well-being of a person, our spiritual research has shown that people’s understanding and efforts are mostly lacking and superficial as they do not conform to Universal Spiritual Principles. Also, true well-being occurs only when all the bodies are healthy. Methodology The spiritual research team at the University has found that the spiritual aspect of a person’s life affects all the physical, psychological, and intellectual bodies of a person resulting in ill health. Cleansing these bodies at a spiritual level is essential to regain well-being. Using Aura and Energy Scanners and advanced sixth sense, we studied what causes spiritual impurity in various bodies and how to cleanse them. We measured the spiritual vibrations of a person and how they get affected due to various daily activities. For example, we studied the difference in a person’s aura before and after applying chemical-based makeup vs. natural makeup. Key Findings From the various spiritual research experiments we conducted, we found that: • All our actions and our thoughts affect our various bodies and have the potential to change the aura for the better or worse. • When there is an increase in negative vibrations around a person, negative energies from the subtle dimension are more likely to affect a person. • As the person’s spiritual level increases, the positivity in their aura also increases, and it is much easier to cleanse the various bodies spiritually. • Spiritual practice is like a general spiritual tonic that increases the positivity in one’s aura. The benefits of this are that it leads to mental stability and intellectual clarity. • Spiritual healing remedies augment any spiritual practice to obtain a faster healing effect. Conclusion Taking care of oneself spiritually has a positive halo effect on all one’s bodies. Spiritual cleansing is required regularly if one wants to attain a state of well-being. Spiritual practice and spiritual healing lead to spiritual growth, stability of mind, and less stress and reactions. Spiritually purer people affect the environment positively, and there is less unrest and more harmony between man and nature.

Keywords: body, spirituality, cleansing, consciousness

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Authors: Ibrahim Auwalu

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The main thrust of this paper is the examination of Quality Education as opposed to low level knowledge acquisition in the promotion of quality of life, health, individual and national growth and development. The paper reviews the role education plays in developed, developing and third world economies. It further explores the real meaning of poverty in the context it exists. That is poverty in terms of its dimensions– shortened lives, illiteracy, social exclusion and lack of material means to improve family circumstances. The paper concludes that education not only helps individuals escape poverty by developing the skills needed to improve their livelihoods, but also generates productivity gains that fuel economic growth.

Keywords: quality, education, global, poverty alleviation

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Authors: Ronahlee Asuncion

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The nature of their work and employment relationship make domestic workers easy prey to abuse, maltreatment, and exploitation. Considering their plight, this research was conceptualized and examined the: a) level of awareness of Filipino domestic workers on occupational safety and health (OSH); b) their issues/problems/concerns on OSH; c) their intervention strategies at work to address OSH related issues/problems/concerns; d) issues/problems/concerns of government, employers, and non-government organizations with regard to implementation of OSH to Filipino domestic workers; e) the role of government, employers and non-government organizations to help Filipino domestic workers address OSH related issues/problems/concerns; and f) the necessary policy amendments/initiatives/programs to address OSH related issues/problems/concerns of Filipino domestic workers. The study conducted a survey using non-probability sampling, two focus group discussions, two group interviews, and fourteen face-to-face interviews. These were further supplemented with an email correspondence to a key informant based in another country. Books, journals, magazines, and relevant websites further substantiated and enriched data of the research. Findings of the study point to the fact that domestic workers have low level of awareness on OSH because of poor information drive, fragmented implementation of the Domestic Workers Act, inactive campaign at the barangay level, weakened advocacy for domestic workers, absence of law on OSH for domestic workers, and generally low safety culture in the country among others. Filipino domestic workers suffer from insufficient rest, long hours of work, heavy workload, occupational stress, poor accommodation, insufficient hours of sleep, deprivation of day off, accidents and injuries such as cuts, burns, slipping, stumbling, electrical grounding, and fire, verbal, physical and sexual abuses, lack of medical assistance, none provision of personal protective equipment (PPE), absence of knowledge on the proper way of lifting, working at heights, and insufficient food provision. They also suffer from psychological problems because of separation from one’s family, limited mobility in the household where they work, injuries and accidents from using advanced home appliances and taking care of pets, low self-esteem, ergonomic problems, the need to adjust to all household members who have various needs and demands, inability to voice their complaints, drudgery of work, and emotional stress. With regard to illness or health problems, they commonly experience leg pains, back pains, and headaches. In the absence of intervention programs like those offered in the formal employment set up, domestic workers resort to praying, turn to family, relatives and friends for social and emotional support, connect with them through social media like Facebook which also serve as a means of entertainment to them, talk to their employer, and just try to be optimistic about their situation. Promoting OSH for domestic workers is very challenging and complicated because of interrelated factors such as cultural, knowledge, attitudinal, relational, social, resource, economic, political, institutional and legal problems. This complexity necessitates using a holistic and integrated approach as this is not a problem requiring simple solutions. With this recognition comes the full understanding that its success involves the action and cooperation of all duty bearers in attaining decent work for domestic workers.

Keywords: decent work, Filipino domestic workers, occupational safety and health, working conditions

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Authors: Oğuz Taşbozan, Celal Erbaş, Şefik Surhan Tabakoğlu, Mahmut Ali Gökçe

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Polyunsaturated fatty acids (PUFAs) and particularly the levels and ratios of ω-3 and ω-6 fatty acids are important for biological functions in humans and recognized as essential components of human diet. According to the terms of many different points of view, the nutritional composition of fish in culture conditions and caught from wild are wondered by the consumers. Therefore the aim of this study was to investigate the chemical composition of cage-cultured and wild sharpsnout seabream which has been preferred by the consumers as an economical important fish species in Turkey. The fish were caught from wild and obtained from cage-cultured commercial companies. Eight fish were obtained for each group, and their average weights of the samples were 245.8±13.5 g for cultured, 149.4±13.3 g for wild samples. All samples were stored in freezer (-18 °C) and analyses were carried out in triplicates, using homogenized boneless fish fillets. Proximate compositions (protein, ash, moisture and lipid) were determined. The fatty acid composition was analyzed by a GC Clarous 500 with auto sampler (Perkin–Elmer, USA). Proximate compositions of cage-cultured and wild samples of sharpsnout seabream were found statistical differences in terms of proximate composition between the groups. The saturated fatty acid (SFA), monounsaturated fatty acid (MUFA) and PUFA amounts of cultured and wild sharpsnout seabream were significantly different. ω3/ω6 ratio was higher in the cultured group. Especially in protein level and lipid level of cultured samples was significantly higher than wild counterparts. One of the reasons for this, cultured species exposed to continuous feeding. This situation had a direct effect on their body lipid content. The fatty acid composition of fish differs depending on a variety of factors including species, diet, environmental factors and whether they are farmed or wild. The higher levels of MUFA in the cultured fish may be explained with the high content of monoenoic fatty acids in the feed of cultured fish as in some other species. The ω3/ω6 ratio is a good index for comparing the relative nutritional value of fish oils. In our study, the cultured sharpsnout seabream appears to be better nutritious in terms of ω3/ω6. Acknowledgement: This work was supported by the Scientific Research Project Unit of the University of Cukurova, Turkey under grant no FBA-2016-5780.

Keywords: Diplodus puntazo, cage cultured, PUFA, fatty acid

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Authors: Priti Kumari, Tricha Anjali

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Body Area Networks (BANs) have emerged as the most promising technology for pervasive health care applications. Since they facilitate communication of very sensitive health data, information leakage in such networks can put human life at risk, and hence security inside BANs is a critical issue. Safe distribution and periodic refreshment of cryptographic keys are needed to ensure the highest level of security. In this paper, we focus on the key distribution techniques and how they are categorized for BAN. The state-of-art pre-shared key distribution algorithms are surveyed. Possible attacks on algorithms are demonstrated with examples.

Keywords: attacks, body area network, key distribution, key refreshment, pre-shared keys

Procedia PDF Downloads 349

Authors: Gabriela C. Caldas, Fernanda C. Jacome, Arthur da C. Rasinhas, Ortrud M. Barth, Flavia B. dos Santos, Priscila C. G. Nunes, Yuli R. M. de Souza, Pedro Paulo de A. Manso, Marcelo P. Machado, Debora F. Barreto-Vieira

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The establishment of animal models for studies of DENV infections has been challenging, since circulating epidemic viruses do not naturally infect nonhuman species. Such studies are of great relevance to the various areas of dengue research, including immunopathogenesis, drug development and vaccines. In this scenario, the main objective of this study is to verify possible morphological changes, as well as the presence of antigens and viral RNA in lung samples from BALB/c mice experimentally infected with an epidemic and non-neuroadapted DENV-3 strain. Male BALB/c mice, 2 months old, were inoculated with DENV-3 by intravenous route. After 72 hours of infection, the animals were euthanized and the lungs were collected. Part of the samples was processed by standard technique for analysis by light and transmission electronic microscopies and another part was processed for real-time PCR analysis. Morphological analyzes of lungs from uninfected mice showed preserved tissue areas. In mice infected with DENV-3, the analyzes revealed interalveolar septum thickening with presence of inflammatory infiltrate, foci of alveolar atelectasis and hyperventilation, bleeding foci in the interalveolar septum and bronchioles, peripheral capillary congestion, accumulation of fluid in the blood capillary, signs of interstitial cell necrosis presence of platelets and mononuclear inflammatory cells circulating in the capillaries and/or adhered to the endothelium. In addition, activation of endothelial cells, platelets, mononuclear inflammatory cell and neutrophil-type polymorphonuclear inflammatory cell evidenced by the emission of cytoplasmic membrane prolongation was observed. DEN-like particles were seen in the cytoplasm of endothelial cells. The viral genome was recovered from 3 in 12 lung samples. These results demonstrate that the BALB / c mouse represents a suitable model for the study of the histopathological changes induced by DENV infection in the lung, with tissue alterations similar to those observed in human cases of DEN.

Keywords: BALB/c mice, dengue, histopathology, lung, ultrastructure

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Authors: Emma Van Schie

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The purpose of this study is to use mixed methods research to create typologies of the performance of firms in the cotton-to-clothing value chain in Zimbabwe, and to use these typologies to achieve the objective of adding to the small pool of studies on Sub-Saharan African value chains performing in the context of economic liberalisation and achieving development. The uptake of economic liberalisation measures across Sub-Saharan Africa has led to the restructuring of many value chains. While this action has resulted in some African economies positively reintegrating into global commodity chains, it has also been deeply problematic for the development impacts of the majority of others. Over and above this, these nations have been placed at a disadvantage due to the fact that there is little scholarly and policy research on approaches for managing economic liberalisation and value chain development in the unique African context. As such, the central question facing these less successful cases is how they can integrate into the world economy whilst still fostering their development. This paper draws from quantitative questionnaires and qualitative interviews with 28 stakeholders in the cotton-to-clothing value chain in Zimbabwe. This paper examines the performance of firms in the value chain, and the subsequent local socio-economic development impacts that are affected by the revival of the cotton-to-clothing value chain following its collapse in the wake of Zimbabwe’s uptake of economic liberalisation measures. Firstly, the paper finds the relatively undocumented characteristics and structures of firms in the value chain in the post-economic liberalisation era. As well as this, it finds typologies of the status of firms as either being in operation, closed down, or being placed under judicial management and the common characteristics that these typologies hold. The key findings show how a mixture of macro and local level aspects, such as value chain governance and the management structure of a business, leads to the most successful typology that is able to add value to the chain in the context of economic liberalisation, and thus unlock its socioeconomic development potential. These typologies are used in making industry and policy recommendations on achieving this balance between the macro and the local level, as well as recommendations for further academic research for more typologies and models on the case of cotton value chains in Sub-Saharan Africa. In doing so, this study adds to the small collection of academic evidence and policy recommendations for the challenges that African nations face when trying to incorporate into global commodity chains in attempts to benefit from their associated socioeconomic development opportunities.

Keywords: cotton-to-clothing value chain, economic liberalisation, restructuring value chain, typologies of firms, value chain governance, Zimbabwe

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Authors: Vicario Marina, Ruiz Elena, Peredo Ruben, Bustos Eduardo

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the development group of Educational Computing of the National Polytechnic (IPN) in Mexico has been developing interactive resources at preschool level in an effort to improve learning in the Child Development Centers (CENDI). This work describes both a didactic architecture and a strategy for teaching English with digital stories using interactive resources available through a Web repository designed to be used in mobile platforms. It will be accessible initially to 500 children and worldwide by the end of 2015.

Keywords: instructional design, interactive resources, digital educational resources, story based English teaching, preschool education

Procedia PDF Downloads 457

Authors: Aisyiyah Fauziah Rahmah

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Generally, an urban city has a rapid growth, it has frequent a variety of problems, especially of convenience in public space usage. The density of population in urban areas and the high activity is also indicated as a cause of urban resident lifestyle for the worse in social relationships and allow for the stress. Streets and green space (parks) are the only public space in a residential area which is used as a place to build social activity, to meet and interact with the other housing dweller. The high level of activity and social interaction that occurs will affect the spatial arrangement. It can be effected the space structures in housing more complex. Ease in access to public space is the reason many dweller prefer doing social activities there. Hillier in Carmona et al (2003) explains that the pattern and intensity of movement of individuals is influenced by the configuration of space, even the space structure can be regarded as the single most influential determinant of movements in the space. Whyte in Zhang and Lawson (2009) also suggest some factors such as seats, trees, water and legibility of space encourage people to stay in public outdoor space. Furthermore this activities can attract more activities. Villa Bukit Tidar is a housing in Lowokwaru District which highest number of people in Malang City, so social activity is also high there. It has natural and recreational concept and provided with view of Malang City from heights. This potential is able to attract the people who live there to stay in public outdoor space and doing activities there. From this study we can find whether the ease of access to public space and visual satisfaction of Villa Bukit Tidar housing affect the usage of public space. This study was carried out by observing the streets pattern and plot pattern to know the configuration space of Villa Bukit Tidar housing through values of connectivity and integrity by resulting from space sintax analysis. Distributing questionnaires also carried out to determine the level of satisfaction and importance perception of visual condition in the public space in Villa Bukit Tidar housing through Important Performance Analysis (IPA). Results of this research indicated that the public spaces in Villa Bukit Tidar housing who has high connectivity and integrity is considered to be visually satisfied and it has a higher public space usage than has low connectivity and integrity are considered to be visually dissatisfied.

Keywords: configuration space, visual perception, social activities, public space usage

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Authors: Sakshi Dhumale, Madhushree C., Amba Shetty

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The effect of station density on the geostatistical prediction of groundwater levels is of critical importance to ensure accurate and reliable predictions. Monitoring station density directly impacts the accuracy and reliability of geostatistical predictions by influencing the model's ability to capture localized variations and small-scale features in groundwater levels. This is particularly crucial in regions with complex hydrogeological conditions and significant spatial heterogeneity. Insufficient station density can result in larger prediction uncertainties, as the model may struggle to adequately represent the spatial variability and correlation patterns of the data. On the other hand, an optimal distribution of monitoring stations enables effective coverage of the study area and captures the spatial variability of groundwater levels more comprehensively. In this study, we investigate the effect of station density on the predictive performance of groundwater levels using the geostatistical technique of Ordinary Kriging. The research utilizes groundwater level data collected from 121 observation wells within the semi-arid Berambadi watershed, gathered over a six-year period (2010-2015) from the Indian Institute of Science (IISc), Bengaluru. The dataset is partitioned into seven subsets representing varying sampling densities, ranging from 15% (12 wells) to 100% (121 wells) of the total well network. The results obtained from different monitoring networks are compared against the existing groundwater monitoring network established by the Central Ground Water Board (CGWB). The findings of this study demonstrate that higher station densities significantly enhance the accuracy of geostatistical predictions for groundwater levels. The increased number of monitoring stations enables improved interpolation accuracy and captures finer-scale variations in groundwater levels. These results shed light on the relationship between station density and the geostatistical prediction of groundwater levels, emphasizing the importance of appropriate station densities to ensure accurate and reliable predictions. The insights gained from this study have practical implications for designing and optimizing monitoring networks, facilitating effective groundwater level assessments, and enabling sustainable management of groundwater resources.

Keywords: station density, geostatistical prediction, groundwater levels, monitoring networks, interpolation accuracy, spatial variability

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Authors: Thayalan Nall, Andreas Putra

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A major offshore reclamation work is currently underway in Southeast Asia for a container terminal. The total extent of the reclamation extent is 2600m x 800m and the seabed level is around -5mRL below mean sea level. Subsoil profile below seabed comprises soft marine clays of thickness varying from 8m to 15m. To contain the dredging spoil within the reclamation area, perimeter bunds have been constructed to +2.5mRL. They include breakwaters of trapezoidal geometry, made of boulder size rock along the northern, eastern and western perimeters, with a sand bund along the southern perimeter. Breakwaters were constructed on a composite bamboo pile and raft foundation system. Bamboo clusters 8m long, with 7 individual Bamboos bundled together as one, have been installed within the footprint of the breakwater below seabed in soft marine clay. To facilitate drainage two prefabricated vertical drains (PVD) have been attached to each cluster. Once the cluster piles were installed, a bamboo raft was placed as a load transfer platform. Rafts were made up of 5 layers of bamboo mattress, and in each layer bamboos were spaced at 200mm centres. The rafts wouldn’t sink under their own weight, and hence, they were sunk by loading quarry run rock onto them. Bamboo is a building material available in abundance in Indonesia and obtained at a relatively low cost. They are commonly used as semi-rigid inclusions to improve compressibility and stability of soft soils. Although bamboo is widely used in soft soil engineering design, no local design guides are available and the designs are carried out based on local experience. In June 2015, when the 1st load of sand was pumped by a dredging vessel next to the breakwater, a 150m long section of the breakwater underwent failure and displaced the breakwater between 1.2m to 4.0m. The cause of the failure was investigated to implement remedial measures to reduce the risk of further failures. Analyses using both limit equilibrium approach and finite element modelling revealed two plausible modes of breakwater failure. This paper outlines: 1) Developed Geology and the ground model, 2) The techniques used for the installation of bamboo piles, 3) Details of the analyses including modes and mechanism of failure and 4) Design changes incorporated to reduce the risk of failure.

Keywords: bamboo piles, ground improvement, reclamation, breakwater failure

Procedia PDF Downloads 392

Authors: Maryam Hajibaba, Mohsen Soltanpour, Mehrnoosh Abbasian, S. Abbas Haghshenas

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This paper aims to evaluate the main role of mangroves forests on the unique hydrodynamic characteristics of the Khuran Strait (KS) in the Persian Gulf. Investigation of hydrodynamic conditions of KS is vital to predict and estimate sedimentation and erosion all over the protected areas north of Qeshm Island. KS (or Tang-e-Khuran) is located between Qeshm Island and the Iranian mother land and has a minimum width of approximately two kilometers. Hydrodynamics of the strait is dominated by strong tidal currents of up to 2 m/s. The bathymetry of the area is dynamic and complicated as 1) strong currents do exist in the area which lead to seemingly sand dune movements in the middle and southern parts of the strait, and 2) existence a vast area with mangrove coverage next to the narrowest part of the strait. This is why ordinary modeling schemes with normal mesh resolutions are not capable for high accuracy estimations of current fields in the KS. A comprehensive set of measurements were carried out with several components, to investigate the hydrodynamics and morpho-dynamics of the study area, including 1) vertical current profiling at six stations, 2) directional wave measurements at four stations, 3) water level measurements at six stations, 4) wind measurements at one station, and 5) sediment grab sampling at 100 locations. Additionally, a set of periodic hydrographic surveys was included in the program. The numerical simulation was carried out by using Delft3D – Flow Module. Model calibration was done by comparing water levels and depth averaged velocity of currents against available observational data. The results clearly indicate that observed data and simulations only fit together if a realistic perspective of the mangrove area is well captured by the model bathymetry data. Generating unstructured grid by using RGFGRID and QUICKIN, the flow model was driven with water level time-series at open boundaries. Adopting the available field data, the key role of mangrove area on the hydrodynamics of the study area can be studied. The results show that including the accurate geometry of the mangrove area and consideration of its sponge-like behavior are the key aspects through which a realistic current field can be simulated in the KS.

Keywords: Khuran Strait, Persian Gulf, tide, current, Delft3D

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Authors: Agnieszka Krzemińska, Katarzyna Świderek, Vicente Molinier, Piotr Paneth

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In order to understand in details the interactions between ligands and the enzyme isotope effects were studied between clinically used drugs that bind in the active site of Human Immunodeficiency Virus Reverse Transcriptase, HIV-1 RT, as well as triazole-based inhibitor that binds in the allosteric pocket of this enzyme. The magnitudes and origins of the resulting binding isotope effects were analyzed. Subsequently, binding isotope effect of the same triazole-based inhibitor bound in the active site were analyzed and compared. Together, these results show differences in binding origins in two sites of the enzyme and allow to analyze binding mode and place of newly synthesized inhibitors. Typical protocol is described below on the example of triazole ligand in the allosteric pocket. Triazole was docked into allosteric cavity of HIV-1 RT with Glide using extra-precision mode as implemented in Schroedinger software. The structure of HIV-1 RT was obtained from Protein Data Bank as structure of PDB ID 2RKI. The pKa for titratable amino acids was calculated using PROPKA software, and in order to neutralize the system 15 Cl- were added using tLEaP package implemented in AMBERTools ver.1.5. Also N-terminals and C-terminals were build using tLEaP. The system was placed in 144x160x144Å3 orthorhombic box of water molecules using NAMD program. Missing parameters for triazole were obtained at the AM1 level using Antechamber software implemented in AMBERTools. The energy minimizations were carried out by means of a conjugate gradient algorithm using NAMD. Then system was heated from 0 to 300 K with temperature increment 0.001 K. Subsequently 2 ns Langevin−Verlet (NVT) MM MD simulation with AMBER force field implemented in NAMD was carried out. Periodic Boundary Conditions and cut-offs for the nonbonding interactions, range radius from 14.5 to 16 Å, are used. After 2 ns relaxation 200 ps of QM/MM MD at 300 K were simulated. The triazole was treated quantum mechanically at the AM1 level, protein was described using AMBER and water molecules were described using TIP3P, as implemented in fDynamo library. Molecules 20 Å apart from the triazole were kept frozen, with cut-offs established on range radius from 14.5 to 16 Å. In order to describe interactions between triazole and RT free energy of binding using Free Energy Perturbation method was done. The change in frequencies from ligand in solution to ligand bounded in enzyme was used to calculate binding isotope effects.

Keywords: binding isotope effects, molecular dynamics, HIV, reverse transcriptase

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