Search results for: agreement hierarchy
Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 1981

Search results for: agreement hierarchy

661 Torn Between the Lines of Border: The Pakhtuns of Pakistan and Afghanistan in Search of Identity

Authors: Priyanka Dutta Chowdhury

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A globalized connected world, calling loud for a composite culture, was still not able to erase the pain of a desired nationalism based on cultural identity. In the South Asian region, the random drawing of the boundaries without taking the ethnic aspect into consideration have always challenged the very basis of the existence of certain groups. The urge to reunify with the fellow brothers on both sides of the border have always called for a chaos and schism in the countries of this region. Sometimes this became a tool to bargain with the state and find a favorable position in the power structure on the basis of cultural identity. In Pakistan and Afghanistan, the Pakhtuns who are divided across the border of the two countries, from the inception of creation of Pakistan have posed various challenges and hampered the growth of a consolidated nation. The Pakhtuns or Pashtuns of both Pakistan and Afghanistan have a strong cultural affinity which blurs their physical distancing and calls for a nationalism based on this ethnic affiliation. Both the sides wanted to create Pakhtunistan unifying all the Pakhtuns of the region. For long, this group have denied to accept the Durand line separating the two. This was an area of concern especially for the Pakhtuns of Pakistan torn between the decision either to join Afghanistan, create a nation of their own or be a part of Pakistan. This ethnic issue became a bone of contention between the two countries. Later, though well absorbed and recognized in the respective countries, they have fought for their identity and claimed for a dominant position in the politics of the nations. Because of the porous borders often influx of refugees was seen especially during Afghan Wars and later many extremists’ groups were born from them especially the Taliban. In the recent string of events, when the Taliban, who are mostly Pakhtuns ethnically, came in power in Afghanistan, a wave of sympathy arose in Pakistan. This gave a strengthening position to the religious Pakhtuns across the border. It is to be noted here that a fragmented Pakhtun identity between the religious and seculars were clearly visible, voicing for their place in the political hierarchy of the country with a vision distinct from each other especially in Pakistan. In this context the paper tries to evaluate the reasons for this cultural turmoil between the countries and this ethnic group. It also aims to analyze the concept of how the identity politics still holds its relevance in the contemporary world. Additionally, the recent trend of fragmented identity points towards instrumentalization of this ethnic groups, who are engaged in the bargaining process with the state for a robust position in the power structure. In the end, the paper aims to deduct from the theoretical conditions of identity politics, whether this is a primordial or a situational tool to have a visibility in the power structure of the contemporary world.

Keywords: cultural identity, identity politics, instrumentalization of identity pakhtuns, power structure

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660 Techno-Psych Serv: Technology-Based Psychological Services Extended to Adults Experiencing Symptoms of Mild Anxiety and Depression

Authors: Marissa C. Esperal

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This university-based research project attempted to determine the relevance and effectiveness of the technology-based psychological services extended to selected adults experiencing symptoms of mild anxiety and depression. Ninety-seven participants who voluntarily availed the free online psychological services advertised through a Facebook page (Techno-Psych Serv) signed up for the Informed Consent and Psychological Services Contract Agreement form. These clients availed a maximum of 5 online sessions devoted to online assessment, online counseling and brief therapy sessions using the Google Meet App. Participants who, upon evaluation, were found to still be needing extended psychological and other services were referred to other mental health services institutions. Post-evaluations were conducted using Google Forms upon termination. Findings showed that with a mean of 4.87 (n=97), it was noted that the services provided through the online platform were effective. However, it was noted that the majority of those who availed the services were professionals and skilled workers, thus defeating the objective of extending free psychological services to the marginalized group. It was concluded that offering free technology-based psychological services, though proven effective, is found to be less relevant if the intention is to reach out to the less fortunate and marginalized group. It was further concluded that there is still a need for psychoeducation and mental health promotion among the marginalized sectors. It was recommended that if mental health services are extended to the community of marginalized group, providing physical services are still a better option.

Keywords: technology-based psychological services, adults, mild anxiety, depression

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659 Normal Coordinate Analysis, Molecular Structure, Vibrational, Electronic Spectra, and NMR Investigation of 4-Amino-3-Phenyl-1H-1,2,4-Triazole-5(4H)-Thione by Ab Initio HF and DFT Method

Authors: Khaled Bahgat

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In the present work, the characterization of 4-Amino-3-phenyl-1H-1,2,4-triazole-5(4H)-thione (APTT) molecule was carried out by quantum chemical method and vibrational spectral techniques. The FT-IR (4000–400 cm_1) and FT-Raman (4000–100 cm_1) spectra of APTT were recorded in solid phase. The UV–Vis absorption spectrum of the APTT was recorded in the range of 200–400 nm. The molecular geometry, harmonic vibrational frequencies and bonding features of APTT in the ground state have been calculated by HF and DFT methods using 6-311++G(d,p) basis set. The complete vibrational frequency assignments were made by normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology (SQMF). The molecular stability and bond strength were investigated by applying the natural bond orbital analysis (NBO) and natural localized molecular orbital (NLMO) analysis. The electronic properties, such as excitation energies, absorption wavelength, HOMO and LUMO energies were performed by time depended DFT (TD-DFT) approach. The 1H and 13C nuclear magnetic resonance chemical shift of the molecule were calculated using the gauge-including atomic orbital (GIAO) method and compared with experimental results. Finally, the calculation results were analyzed to simulate infrared, FT-Raman and UV spectra of the title compound which shows better agreement with observed spectra.

Keywords: 4-amino-3-phenyl-1H-1, 2, 4-triazole-5(4H)-thione, vibrational assignments, normal coordinate analysis, quantum mechanical calculations

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658 Simulation of Dynamic Behavior of Seismic Isolators Using a Parallel Elasto-Plastic Model

Authors: Nicolò Vaiana, Giorgio Serino

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In this paper, a one-dimensional (1d) Parallel Elasto- Plastic Model (PEPM), able to simulate the uniaxial dynamic behavior of seismic isolators having a continuously decreasing tangent stiffness with increasing displacement, is presented. The parallel modeling concept is applied to discretize the continuously decreasing tangent stiffness function, thus allowing to simulate the dynamic behavior of seismic isolation bearings by putting linear elastic and nonlinear elastic-perfectly plastic elements in parallel. The mathematical model has been validated by comparing the experimental force-displacement hysteresis loops, obtained testing a helical wire rope isolator and a recycled rubber-fiber reinforced bearing, with those predicted numerically. Good agreement between the simulated and experimental results shows that the proposed model can be an effective numerical tool to predict the forcedisplacement relationship of seismic isolators within relatively large displacements. Compared to the widely used Bouc-Wen model, the proposed one allows to avoid the numerical solution of a first order ordinary nonlinear differential equation for each time step of a nonlinear time history analysis, thus reducing the computation effort, and requires the evaluation of only three model parameters from experimental tests, namely the initial tangent stiffness, the asymptotic tangent stiffness, and a parameter defining the transition from the initial to the asymptotic tangent stiffness.

Keywords: base isolation, earthquake engineering, parallel elasto-plastic model, seismic isolators, softening hysteresis loops

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657 Aerodynamic Heating Analysis of Hypersonic Flow over Blunt-Nosed Bodies Using Computational Fluid Dynamics

Authors: Aakash Chhunchha, Assma Begum

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The qualitative aspects of hypersonic flow over a range of blunt bodies have been extensively analyzed in the past. It is well known that the curvature of a body’s geometry in the sonic region predominantly dictates the bow shock shape and its standoff distance from the body, while the surface pressure distribution depends on both the sonic region and on the local body shape. The present study is an extension to analyze the hypersonic flow characteristics over several blunt-nosed bodies using modern Computational Fluid Dynamics (CFD) tools to determine the shock shape and its effect on the heat flux around the body. 4 blunt-nosed models with cylindrical afterbodies were analyzed for a flow at a Mach number of 10 corresponding to the standard atmospheric conditions at an altitude of 50 km. The nose radii of curvature of the models range from a hemispherical nose to a flat nose. Appropriate numerical models and the supplementary convergence techniques that were implemented for the CFD analysis are thoroughly described. The flow contours are presented highlighting the key characteristics of shock wave shape, shock standoff distance and the sonic point shift on the shock. The variation of heat flux, due to different shock detachments for various models is comprehensively discussed. It is observed that the more the bluntness of the nose radii, the farther the shock stands from the body; and consequently, the less the surface heating at the nose. The results obtained from the CFD analyses are compared with approximated theoretical engineering correlations. Overall, a satisfactory agreement is observed between the two.

Keywords: aero-thermodynamics, blunt-nosed bodies, computational fluid dynamics (CFD), hypersonic flow

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656 Photophysics and Rotational Relaxation Dynamics of 6-Methoxyquinoline Fluorophore in Cationic Alkyltrimethylammonium Bromide Micelles

Authors: Tej Varma Y, Debi D. Pant

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Photophysics and rotational dynamics of the fluorescent probe, 6-methoxyquinoline (6MQ) with cationic surfactant, alkyltrimethylammonium bromide (nTAB) micelle solutions have been investigated (n = 12, 14 and 16). Absorption and emission peaks of the dye have been observed to shift at concentrations around critical micellar concentration (cmc) of nTAB compared to that of bulk solutions suggesting probe is in a lower polar environment. The probe senses changes in polarity (ET (30)) brought about by variation of surfactant chain length concentration and is invariably solubilized in the aqueous interface or palisade layer. The order of change in polarity observed was DTAB > CTAB > TTAB. The binding constant study shows that the probe binds strongest with TTAB (is of the order TTAB > CTAB > DTAB) due to deeper penetration into the micelle. The anisotropy decay for the probe in all the nTAB micelles studied have been rationalized based on a two-step model consisting of fast-restricted rotation of the probe and slow lateral diffusion of the probe in the micelle that is coupled to the overall rotation of the micelle. Fluorescence lifetime measurements of probe in the cationic micelles demonstrate the close proximity of the 6MQ to the Br - counterions. The fluorescence lifetimes of TTAB and DTAB are much shorter than in CTAB. These results indicate that 6MQ resides to a substantial degree in the head group region of the micelles. All the changes observed in the steady state fluorescence, microenvironment, fluorescence lifetimes, fluorescence anisotropy, and other calculations are in agreement with each other suggesting binding of the cationic surfactant with the neutral dye molecule.

Keywords: photophysics, chain length, ntaB, micelles

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655 Optimization of Reaction Parameters' Influences on Production of Bio-Oil from Fast Pyrolysis of Oil Palm Empty Fruit Bunch Biomass in a Fluidized Bed Reactor

Authors: Chayanoot Sangwichien, Taweesak Reungpeerakul, Kyaw Thu

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Oil palm mills in Southern Thailand produced a large amount of biomass solid wastes. Lignocellulose biomass is the main source for production of biofuel which can be combined or used as an alternative to fossil fuels. Biomass composed of three main constituents of cellulose, hemicellulose, and lignin. Thermochemical conversion process applied to produce biofuel from biomass. Pyrolysis of biomass is the best way to thermochemical conversion of biomass into pyrolytic products (bio-oil, gas, and char). Operating parameters play an important role to optimize the product yields from fast pyrolysis of biomass. This present work concerns with the modeling of reaction kinetics parameters for fast pyrolysis of empty fruit bunch in the fluidized bed reactor. A global kinetic model used to predict the product yields from fast pyrolysis of empty fruit bunch. The reaction temperature and vapor residence time parameters are mainly affected by product yields of EFB pyrolysis. The reaction temperature and vapor residence time parameters effects on empty fruit bunch pyrolysis are considered at the reaction temperature in the range of 450-500˚C and at a vapor residence time of 2 s, respectively. The optimum simulated bio-oil yield of 53 wt.% obtained at the reaction temperature and vapor residence time of 450˚C and 2 s, 500˚C and 1 s, respectively. The simulated data are in good agreement with the reported experimental data. These simulated data can be applied to the performance of experiment work for the fast pyrolysis of biomass.

Keywords: kinetics, empty fruit bunch, fast pyrolysis, modeling

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654 Mapping Structurally Significant Areas of G-CSF during Thermal Degradation with NMR

Authors: Mark-Adam Kellerman

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Proteins are capable of exploring vast mutational spaces. This makes it difficult for protein engineers to devise rational methods to improve stability and function via mutagenesis. Deciding which residues to mutate requires knowledge of the characteristics they elicit. We probed the characteristics of residues in granulocyte-colony stimulating factor (G-CSF) using a thermal melt (from 295K to 323K) to denature it in a 700 MHz Bruker spectrometer. These characteristics included dynamics, micro-environmental changes experienced/ induced during denaturing and structure-function relationships. 15N-1H HSQC experiments were performed at 2K increments along with this thermal melt. We observed that dynamic residues that also undergo a lot of change in their microenvironment were predominantly in unstructured regions. Moreover, we were able to identify four residues (G4, A6, T133 and Q134) that we class as high priority targets for mutagenesis, given that they all appear in both the top 10% of measures for environmental changes and dynamics (∑Δ and ∆PI). We were also able to probe these NMR observables and combine them with molecular dynamics (MD) to elucidate what appears to be an opening motion of G-CSFs binding site III. V48 appears to be pivotal to this opening motion, which also seemingly distorts the loop region between helices A and B. This observation is in agreement with previous findings that the conformation of this loop region becomes altered in an aggregation-prone state of G-CSF. Hence, we present here an approach to profile the characteristics of residues in order to highlight their potential as rational mutagenesis targets and their roles in important conformational changes. These findings present not only an opportunity to effectively make biobetters, but also open up the possibility to further understand epistasis and machine learn residue behaviours.

Keywords: protein engineering, rational mutagenesis, NMR, molecular dynamics

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653 Comparison of Soil Test Extractants for Determination of Available Soil Phosphorus

Authors: Violina Angelova, Stefan Krustev

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The aim of this work was to evaluate the effectiveness of different soil test extractants for the determination of available soil phosphorus in five internationally certified standard soils, sludge and clay (NCS DC 85104, NCS DC 85106, ISE 859, ISE 952, ISE 998). The certified samples were extracted with the following methods/extractants: CaCl₂, CaCl₂ and DTPA (CAT), double lactate (DL), ammonium lactate (AL), calcium acetate lactate (CAL), Olsen, Mehlich 3, Bray and Kurtz I, and Morgan, which are commonly used in soil testing laboratories. The phosphorus in soil extracts was measured colorimetrically using Spectroquant Pharo 100 spectrometer. The methods used in the study were evaluated according to the recovery of available phosphorus, facility of application and rapidity of performance. The relationships between methods are examined statistically. A good agreement of the results from different soil test was established for all certified samples. In general, the P values extracted by the nine extraction methods significantly correlated with each other. When grouping the soils according to pH, organic carbon content and clay content, weaker extraction methods showed analogous trends; also among the stronger extraction methods, common tendencies were found. Other factors influencing the extraction force of the different methods include soil: solution ratio, as well as the duration and power of shaking the samples. The mean extractable P in certified samples was found to be in the order of CaCl₂ < CAT < Morgan < Bray and Kurtz I < Olsen < CAL < DL < Mehlich 3 < AL. Although the nine methods extracted different amounts of P from the certified samples, values of P extracted by the different methods were strongly correlated among themselves. Acknowledgment: The financial support by the Bulgarian National Science Fund Projects DFNI Н04/9 and DFNI Н06/21 are greatly appreciated.

Keywords: available soil phosphorus, certified samples, determination, soil test extractants

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652 Performance of the Aptima® HIV-1 Quant Dx Assay on the Panther System

Authors: Siobhan O’Shea, Sangeetha Vijaysri Nair, Hee Cheol Kim, Charles Thomas Nugent, Cheuk Yan William Tong, Sam Douthwaite, Andrew Worlock

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The Aptima® HIV-1 Quant Dx Assay is a fully automated assay on the Panther system. It is based on Transcription-Mediated Amplification and real time detection technologies. This assay is intended for monitoring HIV-1 viral load in plasma specimens and for the detection of HIV-1 in plasma and serum specimens. Nine-hundred and seventy nine specimens selected at random from routine testing at St Thomas’ Hospital, London were anonymised and used to compare the performance of the Aptima HIV-1 Quant Dx assay and Roche COBAS® AmpliPrep/COBAS® TaqMan® HIV-1 Test, v2.0. Two-hundred and thirty four specimens gave quantitative HIV-1 viral load results in both assays. The quantitative results reported by the Aptima Assay were comparable those reported by the Roche COBAS AmpliPrep/COBAS TaqMan HIV-1 Test, v2.0 with a linear regression slope of 1.04 and an intercept on -0.097. The Aptima assay detected HIV-1 in more samples than the Roche assay. This was not due to lack of specificity of the Aptima assay because this assay gave 99.83% specificity on testing plasma specimens from 600 HIV-1 negative individuals. To understand the reason for this higher detection rate a side-by-side comparison of low level panels made from the HIV-1 3rd international standard (NIBSC10/152) and clinical samples of various subtypes were tested in both assays. The Aptima assay was more sensitive than the Roche assay. The good sensitivity, specificity and agreement with other commercial assays make the HIV-1 Quant Dx Assay appropriate for both viral load monitoring and detection of HIV-1 infections.

Keywords: HIV viral load, Aptima, Roche, Panther system

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651 A Sharp Interface Model for Simulating Seawater Intrusion in the Coastal Aquifer of Wadi Nador (Algeria)

Authors: Abdelkader Hachemi, Boualem Remini

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Seawater intrusion is a significant challenge faced by coastal aquifers in the Mediterranean basin. This study aims to determine the position of the sharp interface between seawater and freshwater in the aquifer of Wadi Nador, located in the Wilaya of Tipaza, Algeria. A numerical areal sharp interface model using the finite element method is developed to investigate the spatial and temporal behavior of seawater intrusion. The aquifer is assumed to be homogeneous and isotropic. The simulation results are compared with geophysical prospection data obtained through electrical methods in 2011 to validate the model. The simulation results demonstrate a good agreement with the geophysical prospection data, confirming the accuracy of the sharp interface model. The position of the sharp interface in the aquifer is found to be approximately 1617 meters from the sea. Two scenarios are proposed to predict the interface position for the year 2024: one without pumping and the other with pumping. The results indicate a noticeable retreat of the sharp interface position in the first scenario, while a slight decline is observed in the second scenario. The findings of this study provide valuable insights into the dynamics of seawater intrusion in the Wadi Nador aquifer. The predicted changes in the sharp interface position highlight the potential impact of pumping activities on the aquifer's vulnerability to seawater intrusion. This study emphasizes the importance of implementing measures to manage and mitigate seawater intrusion in coastal aquifers. The sharp interface model developed in this research can serve as a valuable tool for assessing and monitoring the vulnerability of aquifers to seawater intrusion.

Keywords: seawater intrusion, sharp interface, coastal aquifer, algeria

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650 Driving Forces of Net Carbon Emissions in a Tropical Dry Forest, Oaxaca, México

Authors: Rogelio Omar Corona-Núñez, Alma Mendoza-Ponce

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The Tropical Dry Forest not only is one of the most important tropical ecosystems in terms of area, but also it is one of the most degraded ecosystems. However, little is known about the degradation impacts on carbon stocks, therefore in carbon emissions. There are different studies which explain its deforestation dynamics, but there is still a lack of understanding of how they correlate to carbon losses. Recently different authors have built current biomass maps for the tropics and Mexico. However, it is not clear how well they predict at the local scale, and how they can be used to estimate carbon emissions. This study quantifies the forest net carbon losses by comparing the potential carbon stocks and the different current biomass maps in the Southern Pacific coast in Oaxaca, Mexico. The results show important differences in the current biomass estimates with not a clear agreement. However, by the aggregation of the information, it is possible to infer the general patterns of biomass distribution and it can identify the driving forces of the carbon emissions. This study estimated that currently ~44% of the potential carbon stock estimated for the region is still present. A total of 6,764 GgC has been emitted due to deforestation and degradation of the forest at a rate of above ground biomass loss of 66.4 Mg ha-1. Which, ~62% of the total carbon emissions can be regarded as being due to forest degradation. Most of carbon losses were identified in places suitable for agriculture, close to rural areas and to roads while the lowest losses were accounted in places with high water stress and within the boundaries of the National Protected Area. Moreover, places not suitable for agriculture, but close to the coast showed carbon losses as a result of urban settlements.

Keywords: above ground biomass, deforestation, degradation, driving forces, tropical deciduous forest

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649 The application of Gel Dosimeters and Comparison with other Dosimeters in Radiotherapy: A Literature Review

Authors: Sujan Mahamud

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Purpose: A major challenge in radiotherapy treatment is to deliver precise dose of radiation to the tumor with minimum dose to the healthy normal tissues. Recently, gel dosimetry has emerged as a powerful tool to measure three-dimensional (3D) dose distribution for complex delivery verification and quality assurance. These dosimeters act both as a phantom and detector, thus confirming the versatility of dosimetry technique. The aim of the study is to know the application of Gel Dosimeters in Radiotherapy and find out the comparison with 1D and 2D dimensional dosimeters. Methods and Materials: The study is carried out from Gel Dosimeter literatures. Secondary data and images have been collected from different sources such as different guidelines, books, and internet, etc. Result: Analyzing, verifying, and comparing data from treatment planning system (TPS) is determined that gel dosimeter is a very excellent powerful tool to measure three-dimensional (3D) dose distribution. The TPS calculated data were in very good agreement with the dose distribution measured by the ferrous gel. The overall uncertainty in the ferrous-gel dose determination was considerably reduced using an optimized MRI acquisition protocol and a new MRI scanner. The method developed for comparing measuring gel data with calculated treatment plans, the gel dosimetry method, was proven to be a useful for radiation treatment planning verification. In 1D and 2D Film, the depth dose and lateral for RMSD are 1.8% and 2%, and max (Di-Dj) are 2.5% and 8%. Other side 2D+ ( 3D) Film Gel and Plan Gel for RMSDstruct and RMSDstoch are 2.3% & 3.6% and 1% & 1% and system deviation are -0.6% and 2.5%. The study is investigated that the result fined 2D+ (3D) Film Dosimeter is better than the 1D and 2D Dosimeter. Discussion: Gel Dosimeters is quality control and quality assurance tool which will used the future clinical application.

Keywords: gel dosimeters, phantom, rmsd, QC, detector

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648 Harmonic Distortion Analysis in Low Voltage Grid with Grid-Connected Photovoltaic

Authors: Hedi Dghim, Ahmed El-Naggar, Istvan Erlich

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Power electronic converters are being introduced in low voltage (LV) grids at an increasingly rapid rate due to the growing adoption of power electronic-based home appliances in residential grid. Photovoltaic (PV) systems are considered one of the potential installed renewable energy sources in distribution power systems. This trend has led to high distortion in the supply voltage which consequently produces harmonic currents in the network and causes an inherent voltage unbalance. In order to investigate the effect of harmonic distortions, a case study of a typical LV grid configuration with high penetration of 3-phase and 1-phase rooftop mounted PV from southern Germany was first considered. Electromagnetic transient (EMT) simulations were then carried out under the MATLAB/Simulink environment which contain detailed models for power electronic-based loads, ohmic-based loads as well as 1- and 3-phase PV. Note that, the switching patterns of the power electronic circuits were considered in this study. Measurements were eventually performed to analyze the distortion levels when PV operating under different solar irradiance. The characteristics of the load-side harmonic impedances were analyzed, and their harmonic contributions were evaluated for different distortion levels. The effect of the high penetration of PV on the harmonic distortion of both positive and negative sequences was also investigated. The simulation results are presented based on case studies. The current distortion levels are in agreement with relevant standards, otherwise the Total Harmonic Distortion (THD) increases under low PV power generation due to its inverse relation with the fundamental current.

Keywords: harmonic distortion analysis, power quality, PV systems, residential distribution system

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647 Multiscale Cohesive Zone Modeling of Composite Microstructure

Authors: Vincent Iacobellis, Kamran Behdinan

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A finite element cohesive zone model is used to predict the temperature dependent material properties of a polyimide matrix composite with unidirectional carbon fiber arrangement. The cohesive zone parameters have been obtained from previous research involving an atomistic-to-continuum multiscale simulation of the fiber-matrix interface using the bridging cell multiscale method. The goal of the research was to both investigate the effect of temperature change on the composite behavior with respect to transverse loading as well as the validate the use of cohesive parameters obtained from atomistic-to-continuum multiscale modeling to predict fiber-matrix interfacial cracking. From the multiscale model cohesive zone parameters (i.e. maximum traction and energy of separation) were obtained by modeling the interface between the coarse-grained polyimide matrix and graphite based carbon fiber. The cohesive parameters from this simulation were used in a cohesive zone model of the composite microstructure in order to predict the properties of the macroscale composite with respect to changes in temperature ranging from 21 ˚C to 316 ˚C. Good agreement was found between the microscale RUC model and experimental results for stress-strain response, stiffness, and material strength at low and high temperatures. Examination of the deformation of the composite through localized crack initiation at the fiber-matrix interface also agreed with experimental observations of similar phenomena. Overall, the cohesive zone model was shown to be both effective at modeling the composite properties with respect to transverse loading as well as validated the use of cohesive zone parameters obtained from the multiscale simulation.

Keywords: cohesive zone model, fiber-matrix interface, microscale damage, multiscale modeling

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646 Effects of Parental Socio-Economic Status and Individuals' Educational Achievement on Their Socio-Economic Status: A Study of South Korea

Authors: Eun-Jeong Jang

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Inequality has been considered as a core issue in public policy. Korea is categorized into one of the countries in the high level of inequality, which matters to not only current but also future generations. The relationship between individuals' origin and destination has an implication of intergenerational inequality. The previous work on this was mostly conducted at macro level using panel data to our knowledge. However, in this level, there is no room to track down what happened during the time between origin and destination. Individuals' origin is represented by their parents' socio-economic status, and in the same way, destination is translated into their own socio-economic status. The first research question is that how origin is related to the destination. Certainly, destination is highly affected by origin. In this view, people's destination is already set to be more or less than a reproduction of previous generations. However, educational achievement is widely believed as an independent factor from the origin. From this point of view, there is a possibility to change the path given by parents by educational attainment. Hence, the second research question would be that how education is related to destination and also, which factor is more influential to destination between origin and education. Also, the focus lies in the mediation of education between origin and destination, which would be the third research question. Socio-economic status in this study is referring to class as a sociological term, as well as wealth including labor and capital income, as an economic term. The combination of class and wealth would be expected to give more accurate picture about the hierarchy in a society. In some cases of non-manual and professional occupations, even though they are categorized into relatively high class, their income is much lower than those who in the same class. Moreover, it is one way to overcome the limitation of the retrospective view during survey. Education is measured as an absolute term, the years of schooling, and also as a relative term, the rank of school. Moreover, all respondents were asked the effort scaled by time intensity, self-motivation, before and during the course of their college based on a standard questionnaire academic achieved model provides. This research is based on a survey at an individual level. The target for sampling is an individual who has a job, regardless of gender, including income-earners and self-employed people and aged between thirties and forties because this age group is considered to reach the stage of job stability. In most cases, the researcher met respondents person to person visiting their work place or home and had a chance to interview some of them. One hundred forty individual data collected from May to August in 2017. It will be analyzed by multiple regression (Q1, Q2) and structural equation modeling (Q3).

Keywords: class, destination, educational achievement, effort, income, origin, socio-economic status, South Korea

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645 The Effect of CPU Location in Total Immersion of Microelectronics

Authors: A. Almaneea, N. Kapur, J. L. Summers, H. M. Thompson

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Meeting the growth in demand for digital services such as social media, telecommunications, and business and cloud services requires large scale data centres, which has led to an increase in their end use energy demand. Generally, over 30% of data centre power is consumed by the necessary cooling overhead. Thus energy can be reduced by improving the cooling efficiency. Air and liquid can both be used as cooling media for the data centre. Traditional data centre cooling systems use air, however liquid is recognised as a promising method that can handle the more densely packed data centres. Liquid cooling can be classified into three methods; rack heat exchanger, on-chip heat exchanger and full immersion of the microelectronics. This study quantifies the improvements of heat transfer specifically for the case of immersed microelectronics by varying the CPU and heat sink location. Immersion of the server is achieved by filling the gap between the microelectronics and a water jacket with a dielectric liquid which convects the heat from the CPU to the water jacket on the opposite side. Heat transfer is governed by two physical mechanisms, which is natural convection for the fixed enclosure filled with dielectric liquid and forced convection for the water that is pumped through the water jacket. The model in this study is validated with published numerical and experimental work and shows good agreement with previous work. The results show that the heat transfer performance and Nusselt number (Nu) is improved by 89% by placing the CPU and heat sink on the bottom of the microelectronics enclosure.

Keywords: CPU location, data centre cooling, heat sink in enclosures, immersed microelectronics, turbulent natural convection in enclosures

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644 A Computational Study Concerning the Biological Effects of the Most Commonly Used Phthalates

Authors: Dana Craciun, Daniela Dascalu, Adriana Isvoran

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Phthalates are a class of plastic additives that are used to enhance the physical properties of plastics and as solvents in paintings and some of them proved to be of particular concern for the human health. There are insufficient data concerning the health risks of phthalates and further research on evaluating their effects in humans is needed. As humans are not volunteers for such experiments, computational analysis may be used to predict the biological effects of phthalates in humans. Within this study we have used some computational approaches (SwissADME, admetSAR, FAFDrugs) for predicting the absorption, distribution, metabolization, excretion and toxicity (ADME-Tox) profiles and pharmacokinetics for the most common used phthalates. These computational tools are based on quantitative structure-activity relationship modeling approach. The predictions are further compared to the known effects of each considered phthalate in humans and correlations between computational results and experimental data are discussed. Our data revealed that phthalates are a class of compounds reflecting high toxicity both when ingested and when inhaled, but by inhalation their toxicity is even greater. The predicted harmful effects of phthalates are: toxicity and irritations of the respiratory and gastrointestinal tracts, dyspnea, skin and eye irritations and disruption of the functions of liver and of the reproductive system. Many of investigated phthalates are predicted to be able to inhibit some of the cytochromes involved in the metabolism of numerous drugs and consequently to affect the efficiency of administrated treatments for many diseases and to intensify the adverse drugs reactions. The obtained predictions are in good agreement with clinical data concerning the observed effects of some phthalates in cases of acute exposures. Our study emphasizes the possible health effects of numerous phthalates and underlines the applicability of computational methods for predicting the biological effects of xenobiotics.

Keywords: phthalates, ADME-Tox, pharmacokinetics, biological effects

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643 Social Inequality and Inclusion Policies in India: Lessons Learned and the Way Forward

Authors: Usharani Rathinam

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Although policies directing inclusion of marginalized were in effect, majority of chronically impoverished in India belonged to schedule caste and schedule tribes. Also, taking into account that poverty is gendered; destitute women belonged to lower social order whose need is not largely highlighted at policy level. This paper discusses on social relations poverty which highlights on how social order that existed structurally in the society can perpetuate chronic poverty, followed by a critical review on social inclusion policies of India, its merits and demerits in addressing chronic poverty. Multiple case study design is utilized to address this concern in four districts of India; Jhansi, Tikamgarh, Cuddalore and Anantapur. These four districts were selected by purposive sampling based on the criteria; the district should either be categorized as a backward district or should have a history of high poverty rate. Qualitative methods including eighty in-depth interviews, six focus group discussions, six social mapping procedures and three key informant interviews were conducted in 2011, at each of the locations. Analysis of the data revealed that irrespective of gender, schedule castes and schedule tribe participants were found to be chronically poor in all districts. Caste based discrimination is exhibited at both micro and macro levels; village and institutional levels. At village level, lower caste respondents had lesser access to public resources. Also, within institutional settings, due to confiscation, unequal access to resources is noticed, especially in fund distribution. This study found that half of the budget intended for schedule caste and schedule tribes were confiscated by upper caste administrative staffs. This implies that power based on social hierarchy marginalize lower caste participants from accessing better economic, social, and political benefits, that had led them to suffer long term poverty. This study also explored the traditional ties between caste, social structure and bonded labour as a cause of long-term poverty. Though equal access is being emphasized in constitutional rights, issues at micro level have not been reflected in formulation of these rights. Therefore, it is significant for a policy to consider the structural complexity and then focus on issues such as equal distribution of assets and infrastructural facilities that will reduce exclusion and foster long-term security in areas such as employment, markets and public distribution.

Keywords: caste, inclusion policies, India, social order

Procedia PDF Downloads 193
642 Computational Fluid Dynamics Modeling of Liquefaction of Wood and It's Model Components Using a Modified Multistage Shrinking-Core Model

Authors: K. G. R. M. Jayathilake, S. Rudra

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Wood degradation in hot compressed water is modeled with a Computational Fluid Dynamics (CFD) code using cellulose, xylan, and lignin as model compounds. Model compounds are reacted under catalyst-free conditions in a temperature range from 250 to 370 °C. Using a simplified reaction scheme where water soluble products, methanol soluble products, char like compounds and gas are generated through intermediates with each model compound. A modified multistage shrinking core model is developed to simulate particle degradation. In the modified shrinking core model, each model compound is hydrolyzed in separate stages. Cellulose is decomposed to glucose/oligomers before producing degradation products. Xylan is decomposed through xylose and then to degradation products where lignin is decomposed into soluble products before producing the total guaiacol, organic carbon (TOC) and then char and gas. Hydrolysis of each model compound is used as the main reaction of the process. Diffusion of water monomers to the particle surface to initiate hydrolysis and dissolution of the products in water is given importance during the modeling process. In the developed model the temperature variation depends on the Arrhenius relationship. Kinetic parameters from the literature are used for the mathematical model. Meanwhile, limited initial fast reaction kinetic data limit the development of more accurate CFD models. Liquefaction results of the CFD model are analyzed and validated using the experimental data available in the literature where it shows reasonable agreement.

Keywords: computational fluid dynamics, liquefaction, shrinking-core, wood

Procedia PDF Downloads 106
641 The Chronological Changes between Law and Politics in Shi’i Understanding

Authors: Sumeyra Yakar

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The idea of this research had its genesis from the writer's interest in Shi'i school and religio-political atmosphere in contemporary Iran. The research aims to identify how the past dynamics between political and legal figures and their relationship between each other affect contemporary relationship between political and religious authorities at the local and global level. It attempts to explore religio-politic Shi'i figures and their relationship with the official jurisprudence from the 15th century to the contemporary period. The mutual interaction between the opinion and acts of political figures and jurisprudential institutions enlightens the role of religious values to control the mass population. After the collapse of the Safawīd Dynasty, Shi'i believers lost their political guardian and legal independence, and the situation gave them the inspiration to create unique ideologies or political approaches to solve the governance crisis. The analysis of authoritative political figures and their scholastic contributions elucidate the connection between political powers and religious doctrines under the protection of sectarian oriented theocratic governments. Additionally, understanding the incremental influence of political (historical) Shi'i figures into religious doctrines shed lights on the chronological development of peculiar government style and authoritative hierarchy in contemporary Shi’i communities. The research as being interdisciplinary one offers to create an academic awareness between legal and political factors in Shi’i school of thought and encompasses political, religious, social, financial and cultural atmospheres of the countries in which the political figures lived. The Iranian regime enshrines the principle of vilāyāt-i faqīh (guardianship of the jurist) which enables jurists to solve the conflict between law as an ideal system, in theory, and law in practice. The paper aims to show how the religious, educational system works in harmony with the governmental authorities with the concept of vilāyāt-i faqīh in Iran and contributes to the creation of religious custom in the society. Contemporary relationship between the political figures and religious authorities in Iran will be explained by religio-legal dimensions. The methodology that will be applied by the study has been chosen in order to acquire information and deduce conclusions from the opinions of the scholars. Thus, the research method is mainly descriptive and qualitative. Three lines of description are pursued throughout the study; the explanation of political ideas belonging to the religio-political figures theoretically depending on written texts; the description of approaches adopted by contemporary Iranian and Saudi scholars relating to the legal systems (theoretically); and the explanation of the responses of governmental authorities.

Keywords: clergy (‘ulamā), guardianship of the jurist (vilāyāt-i faqīh), Iran, Shi’i figures

Procedia PDF Downloads 110
640 Optimization of Springback Prediction in U-Channel Process Using Response Surface Methodology

Authors: Muhamad Sani Buang, Shahrul Azam Abdullah, Juri Saedon

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There is not much effective guideline on development of design parameters selection on springback for advanced high strength steel sheet metal in U-channel process during cold forming process. This paper presents the development of predictive model for springback in U-channel process on advanced high strength steel sheet employing Response Surface Methodology (RSM). The experimental was performed on dual phase steel sheet, DP590 in U-channel forming process while design of experiment (DoE) approach was used to investigates the effects of four factors namely blank holder force (BHF), clearance (C) and punch travel (Tp) and rolling direction (R) were used as input parameters using two level values by applying Full Factorial design (24). From a statistical analysis of variant (ANOVA), result showed that blank holder force (BHF), clearance (C) and punch travel (Tp) displayed significant effect on springback of flange angle (β2) and wall opening angle (β1), while rolling direction (R) factor is insignificant. The significant parameters are optimized in order to reduce the springback behavior using Central Composite Design (CCD) in RSM and the optimum parameters were determined. A regression model for springback was developed. The effect of individual parameters and their response was also evaluated. The results obtained from optimum model are in agreement with the experimental values

Keywords: advance high strength steel, u-channel process, springback, design of experiment, optimization, response surface methodology (rsm)

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639 Providing a Proposed Framework for the Copyright of Library Resources in Iran: A Comparative Study of the Copyright Laws of Iran, Australia and U.S.

Authors: Zeinab Papi

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This study was aimed at analyzing the copyright laws of Iran, Australia, the U.S., and library portals, thereby providing a proposed framework for the copyright of library resources for the NLAI and other Iranian libraries while considering the current situation and the internal Iranian laws. This is an applied study falling in the category of qualitative approach research. Documentary analysis method and comparative method were used to resolve the problem and answer the questions of the research. The two National Library of Australia (NLA) and Library of Congress (LC), together with the NLAI formed the research community. In addition, the Iranian Law for the Protection of Authors, Composers and Artists Rights (1970); the Australian Copyright Act (1968), and the U.S. Copyright Law (1976) were purposefully selected as three main resources among other documents and resources. Findings revealed that the dimensions of fair and non-profit use, duration of copyright, license, and agreement, copyright policy, moral rights, economic rights, and infringement of copyright were the main dimensions that, along with 49 main components, formed the proposed framework for the copyright of information resources for the NLAI and other Iranian libraries. It should be acknowledged that there are some differences in different copyright fields between countries' laws, and each country takes into account its internal conditions to compile and revise the laws. By following the laws of other countries, it is possible to effectively improve and develop copyright laws. The researcher hopes that this research can have its effects in creating awareness and ability among librarians, formulating a copyright policy in Iranian libraries, and helping legislators in revising copyright laws regarding library exceptions and exemptions.

Keywords: copyright, library resources, National Library and Archives of the I.R. of Iran, National Library of Australia, Library of Congress, copyright law

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638 Three-Dimensional Vibration Characteristics of Piezoelectric Semi-Spherical Shell

Authors: Yu-Hsi Huang, Ying-Der Tsai

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Piezoelectric circular plates can provide out-of-plane vibrational displacements on low frequency and in-plane vibrational displacements on high frequency. Piezoelectric semi-spherical shell, which is double-curvature structure, can induce three-dimensional vibrational displacements over a large frequency range. In this study, three-dimensional vibrational characteristics of piezoelectric semi-spherical shells with free boundary conditions are investigated using three experimental methods and finite element numerical modeling. For the experimental measurements, amplitude-fluctuation electronic speckle pattern interferometry (AF-ESPI) is used to obtain resonant frequencies and radial and azimuthal mode shapes. This optical technique utilizes a full-field and non-contact optical system that measures both the natural frequency and corresponding vibration mode shape simultaneously in real time. The second experimental technique used, laser displacement meter is a point-wise displacement measurement method that determines the resonant frequencies of the piezoelectric shell. An impedance analyzer is used to determine the in-plane resonant frequencies of the piezoelectric semi-spherical shell. The experimental results of the resonant frequencies and mode shapes for the piezoelectric shell are verified with the result from finite element analysis. Excellent agreement between the experimental measurements and numerical calculation is presented on the three-dimensional vibrational characteristics of the piezoelectric semi-spherical shell.

Keywords: piezoelectric semi-spherical shell, mode shape, resonant frequency, electronic speckle pattern interferometry, radial vibration, azimuthal vibration

Procedia PDF Downloads 218
637 Unequal Traveling: How School District System and School District Housing Characteristics Shape the Duration of Families Commuting

Authors: Geyang Xia

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In many countries, governments have responded to the growing demand for educational resources through school district systems, and there is substantial evidence that school district systems have been effective in promoting inter-district and inter-school equity in educational resources. However, the scarcity of quality educational resources has brought about varying levels of education among different school districts, making it a common choice for many parents to buy a house in the school district where a quality school is located, and they are even willing to bear huge commuting costs for this purpose. Moreover, this is evidenced by the fact that parents of families in school districts with quality education resources have longer average commute lengths and longer average commute distances than parents in average school districts. This "unequal traveling" under the influence of the school district system is more common in school districts at the primary level of education. This further reinforces the differential hierarchy of educational resources and raises issues of inequitable educational public services, education-led residential segregation, and gentrification of school district housing. Against this background, this paper takes Nanjing, a famous educational city in China, as a case study and selects the school districts where the top 10 public elementary schools are located. The study first identifies the spatio-temporal behavioral trajectory dataset of these high-quality school district households by using spatial vector data, decrypted cell phone signaling data, and census data. Then, by constructing a "house-school-work (HSW)" commuting pattern of the population in the school district where the high-quality educational resources are located, and based on the classification of the HSW commuting pattern of the population, school districts with long employment hours were identified. Ultimately, the mechanisms and patterns inherent in this unequal commuting are analyzed in terms of six aspects, including the centrality of school district location, functional diversity, and accessibility. The results reveal that the "unequal commuting" of Nanjing's high-quality school districts under the influence of the school district system occurs mainly in the peripheral areas of the city, and the schools matched with these high-quality school districts are mostly branches of prestigious schools in the built-up areas of the city's core. At the same time, the centrality of school district location and the diversity of functions are the most important influencing factors of unequal commuting in high-quality school districts. Based on the research results, this paper proposes strategies to optimize the spatial layout of high-quality educational resources and corresponding transportation policy measures.

Keywords: school-district system, high quality school district, commuting pattern, unequal traveling

Procedia PDF Downloads 86
636 Effect of Assumptions of Normal Shock Location on the Design of Supersonic Ejectors for Refrigeration

Authors: Payam Haghparast, Mikhail V. Sorin, Hakim Nesreddine

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The complex oblique shock phenomenon can be simply assumed as a normal shock at the constant area section to simulate a sharp pressure increase and velocity decrease in 1-D thermodynamic models. The assumed normal shock location is one of the greatest sources of error in ejector thermodynamic models. Most researchers consider an arbitrary location without justifying it. Our study compares the effect of normal shock place on ejector dimensions in 1-D models. To this aim, two different ejector experimental test benches, a constant area-mixing ejector (CAM) and a constant pressure-mixing (CPM) are considered, with different known geometries, operating conditions and working fluids (R245fa, R141b). In the first step, in order to evaluate the real value of the efficiencies in the different ejector parts and critical back pressure, a CFD model was built and validated by experimental data for two types of ejectors. These reference data are then used as input to the 1D model to calculate the lengths and the diameters of the ejectors. Afterwards, the design output geometry calculated by the 1D model is compared directly with the corresponding experimental geometry. It was found that there is a good agreement between the ejector dimensions obtained by the 1D model, for both CAM and CPM, with experimental ejector data. Furthermore, it is shown that normal shock place affects only the constant area length as it is proven that the inlet normal shock assumption results in more accurate length. Taking into account previous 1D models, the results suggest the use of the assumed normal shock location at the inlet of the constant area duct to design the supersonic ejectors.

Keywords: 1D model, constant area-mixing, constant pressure-mixing, normal shock location, ejector dimensions

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635 Clouds Influence on Atmospheric Ozone from GOME-2 Satellite Measurements

Authors: S. M. Samkeyat Shohan

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This study is mainly focused on the determination and analysis of the photolysis rate of atmospheric, specifically tropospheric, ozone as function of cloud properties through-out the year 2007. The observational basis for ozone concentrations and cloud properties are the measurement data set of the Global Ozone Monitoring Experiment-2 (GOME-2) sensor on board the polar orbiting Metop-A satellite. Two different spectral ranges are used; ozone total column are calculated from the wavelength window 325 – 335 nm, while cloud properties, such as cloud top height (CTH) and cloud optical thick-ness (COT) are derived from the absorption band of molecular oxygen centered at 761 nm. Cloud fraction (CF) is derived from measurements in the ultraviolet, visible and near-infrared range of GOME-2. First, ozone concentrations above clouds are derived from ozone total columns, subtracting the contribution of stratospheric ozone and filtering those satellite measurements which have thin and low clouds. Then, the values of ozone photolysis derived from observations are compared with theoretical modeled results, in the latitudinal belt 5˚N-5˚S and 20˚N - 20˚S, as function of CF and COT. In general, good agreement is found between the data and the model, proving both the quality of the space-borne ozone and cloud properties as well as the modeling theory of ozone photolysis rate. The found discrepancies can, however, amount to approximately 15%. Latitudinal seasonal changes of photolysis rate of ozone are found to be negatively correlated to changes in upper-tropospheric ozone concentrations only in the autumn and summer months within the northern and southern tropical belts, respectively. This fact points to the entangled roles of temperature and nitrogen oxides in the ozone production, which are superimposed on its sole photolysis induced by thick and high clouds in the tropics.

Keywords: cloud properties, photolysis rate, stratospheric ozone, tropospheric ozone

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634 3D Geomechanical Model the Best Solution of the 21st Century for Perforation's Problems

Authors: Luis Guiliana, Andrea Osorio

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The lack of comprehension of the reservoir geomechanics conditions may cause operational problems that cost to the industry billions of dollars per year. The drilling operations at the Ceuta Field, Area 2 South, Maracaibo Lake, have been very expensive due to problems associated with drilling. The principal objective of this investigation is to develop a 3D geomechanical model in this area, in order to optimize the future drillings in the field. For this purpose, a 1D geomechanical model was built at first instance, following the workflow of the MEM (Mechanical Earth Model), this consists of the following steps: 1) Data auditing, 2) Analysis of drilling events and structural model, 3) Mechanical stratigraphy, 4) Overburden stress, 5) Pore pressure, 6) Rock mechanical properties, 7) Horizontal stresses, 8) Direction of the horizontal stresses, 9) Wellbore stability. The 3D MEM was developed through the geostatistic model of the Eocene C-SUP VLG-3676 reservoir and the 1D MEM. With this data the geomechanical grid was embedded. The analysis of the results threw, that the problems occurred in the wells that were examined were mainly due to wellbore stability issues. It was determined that the stress field change as the stratigraphic column deepens, it is normal to strike-slip at the Middle Miocene and Lower Miocene, and strike-slipe to reverse at the Eocene. In agreement to this, at the level of the Eocene, the most advantageous direction to drill is parallel to the maximum horizontal stress (157º). The 3D MEM allowed having a tridimensional visualization of the rock mechanical properties, stresses and operational windows (mud weight and pressures) variations. This will facilitate the optimization of the future drillings in the area, including those zones without any geomechanics information.

Keywords: geomechanics, MEM, drilling, stress

Procedia PDF Downloads 263
633 Effect of High-Energy Ball Milling on the Electrical and Piezoelectric Properties of (K0.5Na0.5)(Nb0.9Ta0.1)O3 Lead-Free Piezoceramics

Authors: Chongtham Jiten, K. Chandramani Singh, Radhapiyari Laishram

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Nanocrystalline powders of the lead-free piezoelectric material, tantalum-substituted potassium sodium niobate (K0.5Na0.5)(Nb0.9Ta0.1)O3 (KNNT), were produced using a Retsch PM100 planetary ball mill by setting the milling time to 15h, 20h, 25h, 30h, 35h and 40h, at a fixed speed of 250rpm. The average particle size of the milled powders was found to decrease from 12nm to 3nm as the milling time increases from 15h to 25h, which is in agreement with the existing theoretical model. An anomalous increase to 98nm and then a drop to 3nm in the particle size were observed as the milling time further increases to 30h and 40h respectively. Various sizes of these starting KNNT powders were used to investigate the effect of milling time on the microstructure, dielectric properties, phase transitions and piezoelectric properties of the resulting KNNT ceramics. The particle size of starting KNNT was somewhat proportional to the grain size. As the milling time increases from 15h to 25h, the resulting ceramics exhibit enhancement in the values of relative density from 94.8% to 95.8%, room temperature dielectric constant (εRT) from 878 to 1213, and piezoelectric charge coefficient (d33) from 108pC/N to 128pC/N. For this range of ceramic samples, grain size refinement suppresses the maximum dielectric constant (εmax), shifts the Curie temperature (Tc) to a lower temperature and the orthorhombic-tetragonal phase transition (Tot) to a higher temperature. Further increase of milling time from 25h to 40h produces a gradual degradation in the values of relative density, εRT, and d33 of the resulting ceramics.

Keywords: perovskite, dielectric, ceramics, high-energy milling

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632 Accurate Binding Energy of Ytterbium Dimer from Ab Initio Calculations and Ultracold Photoassociation Spectroscopy

Authors: Giorgio Visentin, Alexei A. Buchachenko

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Recent proposals to use Yb dimer as an optical clock and as a sensor for non-Newtonian gravity imply the knowledge of its interaction potential. Here, the ground-state Born-Oppenheimer Yb₂ potential energy curve is represented by a semi-analytical function, consisting of short- and long-range contributions. For the former, the systematic ab initio all-electron exact 2-component scalar-relativistic CCSD(T) calculations are carried out. Special care is taken to saturate diffuse basis set component with the atom- and bond-centered primitives and reach the complete basis set limit through n = D, T, Q sequence of the correlation-consistent polarized n-zeta basis sets. Similar approaches are used to the long-range dipole and quadrupole dispersion terms by implementing the CCSD(3) polarization propagator method for dynamic polarizabilities. Dispersion coefficients are then computed through Casimir-Polder integration. The semiclassical constraint on the number of the bound vibrational levels known for the ¹⁷⁴Yb isotope is used to scale the potential function. The scaling, based on the most accurate ab initio results, bounds the interaction energy of two Yb atoms within the narrow 734 ± 4 cm⁻¹ range, in reasonable agreement with the previous ab initio-based estimations. The resulting potentials can be used as the reference for more sophisticated models that go beyond the Born-Oppenheimer approximation and provide the means of their uncertainty estimations. The work is supported by Russian Science Foundation grant # 17-13-01466.

Keywords: ab initio coupled cluster methods, interaction potential, semi-analytical function, ytterbium dimer

Procedia PDF Downloads 139