Search results for: two magnetic phase transitions
Commenced in January 2007
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Edition: International
Paper Count: 5888

Search results for: two magnetic phase transitions

4238 Evaluation of Turbulence Modelling of Gas-Liquid Two-Phase Flow in a Venturi

Authors: Mengke Zhan, Cheng-Gang Xie, Jian-Jun Shu

Abstract:

A venturi flowmeter is a common device used in multiphase flow rate measurement in the upstream oil and gas industry. Having a robust computational model for multiphase flow in a venturi is desirable for understanding the gas-liquid and fluid-pipe interactions and predicting pressure and phase distributions under various flow conditions. A steady Eulerian-Eulerian framework is used to simulate upward gas-liquid flow in a vertical venturi. The simulation results are compared with experimental measurements of venturi differential pressure and chord-averaged gas holdup in the venturi throat section. The choice of turbulence model is nontrivial in the multiphase flow modelling in a venturi. The performance cross-comparison of the k-ϵ model, Reynolds stress model (RSM) and shear-stress transport (SST) k-ω turbulence model is made in the study. In terms of accuracy and computational cost, the SST k-ω turbulence model is observed to be the most efficient.

Keywords: computational fluid dynamics (CFD), gas-liquid flow, turbulence modelling, venturi

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4237 Jatropha curcas L. Oil Selectivity in Froth Flotation

Authors: André C. Silva, Izabela L. A. Moraes, Elenice M. S. Silva, Carlos M. Silva Filho

Abstract:

In Brazil, most soils are acidic and low in essential nutrients required for the growth and development of plants, making fertilizers essential for agriculture. As the biggest producer of soy in the world and a major producer of coffee, sugar cane and citrus fruits, Brazil is a large consumer of phosphate. Brazilian’s phosphate ores are predominantly from igneous rocks showing a complex mineralogy, associated with carbonites and oxides, typically iron, silicon and barium. The adopted industrial concentration circuit for this type of ore is a mix between magnetic separation (both low and high field) to remove the magnetic fraction and a froth flotation circuit composed by a reverse flotation of apatite (barite’s flotation) followed by direct flotation circuit (rougher, cleaner and scavenger circuit). Since the 70’s fatty acids obtained from vegetable oils are widely used as lower-cost collectors in apatite froth flotation. This is a very effective approach to the apatite family of minerals, being that this type of collector is both selective and efficient (high recovery). This paper presents Jatropha curcas L. oil (JCO) as a renewable and sustainable source of fatty acids with high selectivity in froth flotation of apatite. JCO is considerably rich in fatty acids such as linoleic, oleic and palmitic acid. The experimental campaign involved 216 tests using a modified Hallimond tube and two different minerals (apatite and quartz). In order to be used as a collector, the oil was saponified. The results found were compared with the synthetic collector, Fotigam 5806 produced by Clariant, which is composed mainly by soy oil. JCO showed the highest selectivity for apatite flotation with cold saponification at pH 8 and concentration of 2.5 mg/L. In this case, the mineral recovery was around 95%.

Keywords: froth flotation, jatropha curcas, microflotation, selectivity

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4236 Hydro-Mechanical Behavior of a Tuff and Calcareous Sand Mixture for Use in Pavement in Arid Region

Authors: I. Goual, M. S. Goual, M. K. Gueddouda, Taïbi Saïd, Abou-Bekr Nabil, A. Ferhat

Abstract:

The aim of the paper is to study the hydro-mechanical behavior of a tuff and calcareous sand mixture. A first experimental phase was carried out in order to find the optimal mixture. This showed that the material composed of 80% tuff and 20% calcareous sand provides the maximum mechanical strength. The second experimental phase concerns the study of the drying-wetting behavior of the optimal mixture was carried out on slurry samples and compacted samples at the MPO. Experimental results let to deduce the parameters necessary for the prediction of the hydro-mechanical behavior of pavement formulated from tuff and calcareous sand mixtures, related to moisture. This optimal mixture satisfies the regulation rules and hence constitutes a good local eco-material, abundantly available, for the conception of pavements.

Keywords: tuff, sandy calcareous, road engineering, hydro mechanical behaviour, suction

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4235 Enhanced Stability of Piezoelectric Crystalline Phase of Poly(Vinylidene Fluoride) (PVDF) and Its Copolymer upon Epitaxial Relationships

Authors: Devi Eka Septiyani Arifin, Jrjeng Ruan

Abstract:

As an approach to manipulate the performance of polymer thin film, epitaxy crystallization within polymer blends of poly(vinylidene fluoride) (PVDF) and its copolymer poly(vinylidene fluoride-trifluoroethylene) P(VDF-TrFE) was studied in this research, which involves the competition between phase separation and crystal growth of constitutive semicrystalline polymers. The unique piezoelectric feature of poly(vinylidene fluoride) crystalline phase is derived from the packing of molecular chains in all-trans conformation, which spatially arranges all the substituted fluorene atoms on one side of the molecular chain and hydrogen atoms on the other side. Therefore, the net dipole moment is induced across the lateral packing of molecular chains. Nevertheless, due to the mutual repulsion among fluorene atoms, this all-trans molecular conformation is not stable, and ready to change above curie temperature, where thermal energy is sufficient to cause segmental rotation. This research attempts to explore whether the epitaxial interactions between piezoelectric crystals and crystal lattice of hexamethylbenzene (HMB) crystalline platelet is able to stabilize this metastable all-trans molecular conformation or not. As an aromatic crystalline compound, the melt of HMB was surprisingly found able to dissolve the poly(vinylidene fluoride), resulting in homogeneous eutectic solution. Thus, after quenching this binary eutectic mixture to room temperature, subsequent heating or annealing processes were designed to explore the involve phase separation and crystallization behavior. The phase transition behaviors were observed in-situ by X-ray diffraction and differential scanning calorimetry (DSC). The molecular packing was observed via transmission electron microscope (TEM) and the principles of electron diffraction were brought to study the internal crystal structure epitaxially developed within thin films. Obtained results clearly indicated the occurrence of heteroepitaxy of PVDF/PVDF-TrFE on HMB crystalline platelet. Both the concentration of poly(vinylidene fluoride) and the mixing ratios of these two constitutive polymers have been adopted as the influential factors for studying the competition between the epitaxial crystallization of PVDF and P(VDF-TrFE) on HMB crystalline. Furthermore, the involved epitaxial relationship is to be deciphered and studied as a potential factor capable of guiding the wide spread of piezoelectric crystalline form.

Keywords: epitaxy, crystallization, crystalline platelet, thin film and mixing ratio

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4234 A Study on the Treatment of Municipal Waste Water Using Sequencing Batch Reactor

Authors: Bhaven N. Tandel, Athira Rajeev

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Sequencing batch reactor process is a suspended growth process operating under non-steady state conditions which utilizes a fill and draw reactor with complete mixing during the batch reaction step (after filling) and where the subsequent steps of aeration and clarification occur in the same tank. All sequencing batch reactor systems have five steps in common, which are carried out in sequence as follows, (1) fill (2) react (3) settle (sedimentation/clarification) (4) draw (decant) and (5) idle. The study was carried out in a sequencing batch reactor of dimensions 44cmx30cmx70cm with a working volume of 40 L. Mechanical stirrer of 100 rpm was used to provide continuous mixing in the react period and oxygen was supplied by fish tank aerators. The duration of a complete cycle of sequencing batch reactor was 8 hours. The cycle period was divided into different phases in sequence as follows-0.25 hours fill phase, 6 hours react period, 1 hour settling phase, 0.5 hours decant period and 0.25 hours idle phase. The study consisted of two runs, run 1 and run 2. Run 1 consisted of 6 hours aerobic react period and run 2 consisted of 3 hours aerobic react period followed by 3 hours anoxic react period. The influent wastewater used for the study had COD, BOD, NH3-N and TKN concentrations of 308.03±48.94 mg/L, 100.36±22.05 mg/L, 14.12±1.18 mg/L, and 24.72±2.21 mg/L respectively. Run 1 had an average COD removal efficiency of 41.28%, BOD removal efficiency of 56.25%, NH3-N removal efficiency of 86.19% and TKN removal efficiency of 54.4%. Run 2 had an average COD removal efficiency of 63.19%, BOD removal efficiency of 73.85%, NH3-N removal efficiency of 90.74% and TKN removal efficiency of 65.25%. It was observed that run 2 gave better performance than run 1 in the removal of COD, BOD and TKN.

Keywords: municipal waste water, aerobic, anoxic, sequencing batch reactor

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4233 Subsurface Structures Delineation and Tectonic History Investigation Using Gravity, Magnetic and Well Data, in the Cyrenaica Platform, NE Libya

Authors: Mohamed Abdalla Saleem

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Around one hundred wells were drilled in the Cyrenaica platform north-east Libya, and almost all of them were dry. Although the drilled samples reveal good oil shows and good source rock maturity. Most of the upper Cretaceous age and the above deposit successions are outcrops in different places. We have a thorough understanding and mapping of the structures related to the Cretaceous and above Cenozoic Era. But the subsurface beneath these outcrops still needs more investigation and delineation. This study aims to give answers to some questions about the tectonic history and the types of structures that are distributed in the area using gravity, magnetic, and well data. According to the information that has been obtained from groups of wells drilled in concessions 31, 35, and 37, one can note that the depositional sections become ticker and deeper southward. The topography map of the study area shows that the area is highly elevated at the north, about 300 m above the sea level, while the minimum elevation (16–18 m) exists nearly in the middle (lat. 30°). South to this latitude, the area is started elevated again (more than 100 m). The third-order residual gravity map, which was constructed from the Bouguer gravity map, reveals that the area is dominated by a large negative anomaly working as a sub-basin (245 km x 220 km), which means a very thick depositional section, and the basement is very deep. The mentioned depocenter is surrounded by four high gravity anomalies (12-37 mGal), which means a shallow basement and a relative thinner succession of sediments. The highest gravity values are located beside the coast line. The total horizontal gradient (THG) map reveals various systems of structures, the first system where the structures are oriented NE-SW, which is crosscut by the second regime extending NW-SE. This second system is distributed through the whole area, but it is very strong and shallow near the coast line and at the south part, while it is relatively deep at the middle depocenter area.

Keywords: cyrenaica platform, gravity, structures, basement, tectonic history

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4232 Flexible PVC Based Nanocomposites With the Incorporation of Electric and Magnetic Nanofillers for the Shielding Against EMI and Thermal Imaging Signals

Authors: H. M. Fayzan Shakir, Khadija Zubair, Tingkai Zhao

Abstract:

Electromagnetic (EM) waves are being used widely now a days. Cell phone signals, WIFI signals, wireless telecommunications etc everything uses EM waves which then create EM pollution. EM pollution can cause serious effects on both human health and nearby electronic devices. EM waves have electric and magnetic components that disturb the flow of charged particles in both human nervous system and electronic devices. The shielding of both humans and electronic devices are a prime concern today. EM waves can cause headaches, anxiety, suicide and depression, nausea, fatigue and loss of libido in humans and malfunctioning in electronic devices. Polyaniline (PANI) and polypyrrole (PPY) were successfully synthesized using chemical polymerizing using ammonium persulfate and DBSNa as oxidant respectively. Barium ferrites (BaFe) were also prepared using co-precipitation method and calcinated at 10500C for 8h. Nanocomposite thin films with various combinations and compositions of Polyvinylchloride, PANI, PPY and BaFe were prepared. X-ray diffraction technique was first used to confirm the successful fabrication of all nano fillers and particle size analyzer to measure the exact size and scanning electron microscopy is used for the shape. According to Electromagnetic Interference theory, electrical conductivity is the prime property required for the Electromagnetic Interference shielding. 4-probe technique is then used to evaluate DC conductivity of all samples. Samples with high concentration of PPY and PANI exhibit remarkable increased electrical conductivity due to fabrication of interconnected network structure inside the Polyvinylchloride matrix that is also confirmed by SEM analysis. Less than 1% transmission was observed in whole NIR region (700 nm – 2500 nm). Also, less than -80 dB Electromagnetic Interference shielding effectiveness was observed in microwave region (0.1 GHz to 20 GHz).

Keywords: nanocomposites, polymers, EMI shielding, thermal imaging

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4231 A Short-Baseline Dual-Antenna BDS/MEMS-IMU Integrated Navigation System

Authors: Tijing Cai, Qimeng Xu, Daijin Zhou

Abstract:

This paper puts forward a short-baseline dual-antenna BDS/MEMS-IMU integrated navigation, constructs the carrier phase double difference model of BDS (BeiDou Navigation Satellite System), and presents a 2-position initial orientation method on BDS. The Extended Kalman-filter has been introduced for the integrated navigation system. The differences between MEMS-IMU and BDS position, velocity and carrier phase indications are used as measurements. To show the performance of the short-baseline dual-antenna BDS/MEMS-IMU integrated navigation system, the experiment results show that the position error is less than 1m, the pitch angle error and roll angle error are less than 0.1°, and the heading angle error is about 1°.

Keywords: MEMS-IMU (Micro-Electro-Mechanical System Inertial Measurement Unit), BDS (BeiDou Navigation Satellite System), dual-antenna, integrated navigation

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4230 EQMamba - Method Suggestion for Earthquake Detection and Phase Picking

Authors: Noga Bregman

Abstract:

Accurate and efficient earthquake detection and phase picking are crucial for seismic hazard assessment and emergency response. This study introduces EQMamba, a deep-learning method that combines the strengths of the Earthquake Transformer and the Mamba model for simultaneous earthquake detection and phase picking. EQMamba leverages the computational efficiency of Mamba layers to process longer seismic sequences while maintaining a manageable model size. The proposed architecture integrates convolutional neural networks (CNNs), bidirectional long short-term memory (BiLSTM) networks, and Mamba blocks. The model employs an encoder composed of convolutional layers and max pooling operations, followed by residual CNN blocks for feature extraction. Mamba blocks are applied to the outputs of BiLSTM blocks, efficiently capturing long-range dependencies in seismic data. Separate decoders are used for earthquake detection, P-wave picking, and S-wave picking. We trained and evaluated EQMamba using a subset of the STEAD dataset, a comprehensive collection of labeled seismic waveforms. The model was trained using a weighted combination of binary cross-entropy loss functions for each task, with the Adam optimizer and a scheduled learning rate. Data augmentation techniques were employed to enhance the model's robustness. Performance comparisons were conducted between EQMamba and the EQTransformer over 20 epochs on this modest-sized STEAD subset. Results demonstrate that EQMamba achieves superior performance, with higher F1 scores and faster convergence compared to EQTransformer. EQMamba reached F1 scores of 0.8 by epoch 5 and maintained higher scores throughout training. The model also exhibited more stable validation performance, indicating good generalization capabilities. While both models showed lower accuracy in phase-picking tasks compared to detection, EQMamba's overall performance suggests significant potential for improving seismic data analysis. The rapid convergence and superior F1 scores of EQMamba, even on a modest-sized dataset, indicate promising scalability for larger datasets. This study contributes to the field of earthquake engineering by presenting a computationally efficient and accurate method for simultaneous earthquake detection and phase picking. Future work will focus on incorporating Mamba layers into the P and S pickers and further optimizing the architecture for seismic data specifics. The EQMamba method holds the potential for enhancing real-time earthquake monitoring systems and improving our understanding of seismic events.

Keywords: earthquake, detection, phase picking, s waves, p waves, transformer, deep learning, seismic waves

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4229 Minimization of Switching Losses in Cascaded Multilevel Inverters Using Efficient Sequential Switching Hybrid-Modulation Techniques

Authors: P. Satish Kumar, K. Ramakrishna, Ch. Lokeshwar Reddy, G. Sridhar

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This paper presents two different sequential switching hybrid-modulation strategies and implemented for cascaded multilevel inverters. Hybrid modulation strategies represent the combinations of Fundamental-Frequency Pulse Width Modulation (FFPWM) and Multilevel Sinusoidal-Modulation (MSPWM) strategies, and are designed for performance of the well-known Alternative Phase Opposition Disposition (APOD), Phase Shifted Carrier (PSC). The main characteristics of these modulations are the reduction of switching losses with good harmonic performance, balanced power loss dissipation among the devices with in a cell, and among the series-connected cells. The feasibility of these modulations is verified through spectral analysis, power loss analysis and simulation.

Keywords: cascaded multilevel inverters, hybrid modulation, power loss analysis, pulse width modulation

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4228 A Development of Producing eBooks Competency of Teachers in Chachengsao, Thailand

Authors: Boonrat Plangsorn

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Using ebooks can make not only a meaningful learning and achievement for students, but also can help teacher effectively enhance and improve their teaching. Nowadays, teachers try to develop ebooks for their class but it does not success in some cases because they do not have clear understanding on how to design, develop, and using ebooks that align with their teaching and learning objectives. Thus, the processes of using, designing, and producing ebooks have become one of important competency for teacher because it will enhance teacher’s knowledge for ebooks production. The purposes of this research were: (1) to develop the competency of producing and using ebooks of teachers in Chachengsao and (2) to promote the using ebooks of teachers in Chachengsao. The research procedures were divided into four phases. Phase I (study components and process of the designing and development of ebooks) was an interview in which the qualitative data were collected from five experts in instructional media. Phase II (develop teachers’ competency of producing ebooks) was a workshop for 28 teachers in Chachengsao. Phase III (study teachers’ using ebooks) was an interview in which the qualitative data were collected from seven teachers. Phase IV (study teachers’ using ebooks) was an interview in which the qualitative data were collected from six teachers. The research findings were as follows: 1. The components of ebooks comprised three components: ebooks structure, multimedia, and hyperlink. The eleven processes of design ebooks for education included (1) analyze the ebooks objective, (2) analyze learner characteristics, (3) set objective, (4) set learning content, (5) learner’s motivation, (6) design and construct activity, (7) design hyperlink, (8) produce script and storyboard, (9) confirm storyboard by expert, (10) develop ebooks, and (11) evaluate ebooks. 2. The evaluation of designing and development of ebooks for teacher workshop revealed the participants’ highest satisfaction (M = 4.65). 3. The teachers’ application of ebooks were found that obstacles of producing an ebooks: Time period of producing ebooks, a readiness of school resources, and small teacher network of producing and using ebooks. The result of using ebooks was students’ motivation. 4. The teachers’ ebooks utilization through educational research network of teacher in Chachengsao revealed that the characteristic of ebooks consist of picture, multimedia, voice, music, video, and hyperlink. The application of ebooks caused students interested in the contents; enjoy learning, and enthusiastic learning.

Keywords: ebooks, producing ebooks competency, using ebooks competency, educational research network

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4227 Unsupervised Part-of-Speech Tagging for Amharic Using K-Means Clustering

Authors: Zelalem Fantahun

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Part-of-speech tagging is the process of assigning a part-of-speech or other lexical class marker to each word into naturally occurring text. Part-of-speech tagging is the most fundamental and basic task almost in all natural language processing. In natural language processing, the problem of providing large amount of manually annotated data is a knowledge acquisition bottleneck. Since, Amharic is one of under-resourced language, the availability of tagged corpus is the bottleneck problem for natural language processing especially for POS tagging. A promising direction to tackle this problem is to provide a system that does not require manually tagged data. In unsupervised learning, the learner is not provided with classifications. Unsupervised algorithms seek out similarity between pieces of data in order to determine whether they can be characterized as forming a group. This paper explicates the development of unsupervised part-of-speech tagger using K-Means clustering for Amharic language since large amount of data is produced in day-to-day activities. In the development of the tagger, the following procedures are followed. First, the unlabeled data (raw text) is divided into 10 folds and tokenization phase takes place; at this level, the raw text is chunked at sentence level and then into words. The second phase is feature extraction which includes word frequency, syntactic and morphological features of a word. The third phase is clustering. Among different clustering algorithms, K-means is selected and implemented in this study that brings group of similar words together. The fourth phase is mapping, which deals with looking at each cluster carefully and the most common tag is assigned to a group. This study finds out two features that are capable of distinguishing one part-of-speech from others these are morphological feature and positional information and show that it is possible to use unsupervised learning for Amharic POS tagging. In order to increase performance of the unsupervised part-of-speech tagger, there is a need to incorporate other features that are not included in this study, such as semantic related information. Finally, based on experimental result, the performance of the system achieves a maximum of 81% accuracy.

Keywords: POS tagging, Amharic, unsupervised learning, k-means

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4226 Algebraic Coupled Level Set-Volume of Fluid Method with Capillary Pressure Treatment for Surface Tension Dominant Two-Phase Flows

Authors: Majid Haghshenas, James Wilson, Ranganathan Kumar

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In this study, an Algebraic Coupled Level Set-Volume of Fluid (A-CLSVOF) method with capillary pressure treatment is proposed for the modeling of two-phase capillary flows. The Volume of Fluid (VOF) method is utilized to incorporate one-way coupling with the Level Set (LS) function in order to further improve the accuracy of the interface curvature calculation and resulting surface tension force. The capillary pressure is determined and treated independently of the hydrodynamic pressure in the momentum balance in order to maintain consistency between cell centered and interpolated values, resulting in a reduction in parasitic currents. In this method, both VOF and LS functions are transported where the new volume fraction determines the interface seed position used to reinitialize the LS field. The Hamilton-Godunov function is used with a second order (in space and time) discretization scheme to produce a signed distance function. The performance of the current methodology has been tested against some common test cases in order to assess the reduction in non-physical velocities and improvements in the interfacial pressure jump. The cases of a static drop, non-linear Rayleigh-Taylor instability and finally a droplets impact on a liquid pool were simulated to compare the performance of the present method to other well-known methods in the area of parasitic current reduction, interface location evolution and overall agreement with experimental results.

Keywords: two-phase flow, capillary flow, surface tension force, coupled LS with VOF

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4225 Experiment on Artificial Recharge of Groundwater Implemented Project: Effect on the Infiltration Velocity by Vegetation Mulch

Authors: Cheh-Shyh Ting, Jiin-Liang Lin

Abstract:

This study was conducted at the Wanglung Farm in Pingtung County to test the groundwater seepage influences on the implemented project for artificial groundwater recharge. The study was divided into three phases. The first phase, conducted on natural groundwater that was recharged through the local climate and growing conditions, observed the natural form of vegetation species. The original plants were flooded, and after 60 days it was observed that of the original plants only Goosegrass (Eleusine indica) and Black heart (Polygonum lapathifolium Linn.) remained. Direct infiltration tests were carried out, and calculations for the effect of vegetation on infiltration velocity of the recharge pool were noted. The second phase was an indoor test. Bahia grass and wild amaranth were selected as vegetation roots. After growth, the distribution of different grassroots was observed in order to facilitate a comparison permeability coefficient calculated by the amount of penetration and to explore the relationship between density and the efficiency to groundwater recharge. The third phase was the root tomography analysis, further observation of the development of plant roots using computed tomography technology. Computed Tomography, also known as (CT), is a diagnostic imaging examination, normally used in the medical field. In the first phase of the feasibility study, most non-aquatic plants wilted and died within seven days. In seven days, the remaining plants were used for experimental infiltration analysis. Results showed that in eight hours of infiltration test, Eleusine indica stems averaged 0.466 m/day and wild amaranth averaged 0.014 m/day. The second phase of the experiment was conducted on the remains of the plant a week in it had died and rotted, and the infiltration experiment was performed under these conditions. The results showed eight hours in end of the infiltration test, Eleusine indica stems averaged 0.033 m/day, and wild amaranth averaged 0.098 m/day. Non-aquatic plants died within two weeks, and their rotted remains clogged the pores of bottom soil particles, causing obstruction of recharge pool infiltration. Experiment results showed that eight hours in the test the average infiltration velocity for Eleusine indica stems was 0.0229 m/day and wild amaranth averaged 0.0117 m/day. Since the rotted roots of the plants blocked the pores of the soil in the recharge pool, which resulted in the obstruction of the artificial infiltration pond and showed an immediate impact on recharge efficiency. In order to observe the development of plant roots, the third phase used computed tomography imaging. Iodine developer was injected into the Black heart, allowing its cross-sectional images to be shown on CT and to be used to observe root development.

Keywords: artificial recharge of groundwater, computed tomography, infiltration velocity, vegetation root system

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4224 Quantum Engine Proposal using Two-level Atom Like Manipulation and Relativistic Motoring Control

Authors: Montree Bunruangses, Sonath Bhattacharyya, Somchat Sonasang, Preecha Yupapin

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A two-level system is manipulated by a microstrip add-drop circuit configured as an atom like system for wave-particle behavior investigation when its traveling speed along the circuit perimeter is the speed of light. The entangled pair formed by the upper and lower sideband peaks is bound by the angular displacement, which is given by 0≤θ≤π/2. The control signals associated with 3-peak signal frequencies are applied by the external inputs via the microstrip add-drop multiplexer ports, where they are time functions without the space term involved. When a system satisfies the speed of light conditions, the mass term has been changed to energy based on the relativistic limit described by the Lorentz factor and Einstein equation. The different applied frequencies can be utilized to form the 3-phase torques that can be applied for quantum engines. The experiment will use the two-level system circuit and be conducted in the laboratory. The 3-phase torques will be recorded and investigated for quantum engine driving purpose. The obtained results will be compared to the simulation. The optimum amplification of torque can be obtained by the resonant successive filtering operation. Torque will be vanished when the system is balanced at the stopped position, where |Time|=0, which is required to be a system stability condition. It will be discussed for future applications. A larger device may be tested in the future for realistic use. A synchronous and asynchronous driven motor is also discussed for the warp drive use.

Keywords: quantum engine, relativistic motor, 3-phase torque, atomic engine

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4223 Enhanced Exchange Bias in Poly-crystalline Compounds through Oxygen Vacancy and B-site Disorder

Authors: Koustav Pal, Indranil Das

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In recent times, perovskite and double perovskite (DP) systems attracts lot of interest as they provide a rich material platform for studying emergent functionalities like near-room-temperature ferromagnetic (FM) insulators, exchange bias (EB), magnetocaloric effects, colossal magnetoresistance, anisotropy, etc. These interesting phenomena emerge because of complex couplings between spin, charge, orbital, and lattice degrees of freedom in these systems. Various magnetic phenomena such as exchange bias, spin glass, memory effect, colossal magneto-resistance, etc. can be modified and controlled through antisite (B-site) disorder or controlling oxygen concentration of the material. By controlling oxygen concentration in SrFe0.5Co0.5O3 – δ (SFCO) (δ ∼ 0.3), we achieve intrinsic exchange bias effect with a large exchange bias field (∼1.482 Tesla) and giant coercive field (∼1.454 Tesla). Now we modified the B-site by introducing 10% iridium in the system. This modification give rise to the exchange bias field as high as 1.865 tesla and coercive field 1.863 tesla. Our work aims to investigate the effect of oxygen deficiency and B-site effect on exchange bias in oxide materials for potential technological applications. Structural characterization techniques including X-ray diffraction, scanning tunneling microscopy, and transmission electron microscopy were utilized to determine crystal structure and particle size. X-ray photoelectron spectroscopy was used to identify valence states of the ions. Magnetic analysis revealed that oxygen deficiency resulted in a large exchange bias due to a significant number of ionic mixtures. Iridium doping was found to break interaction paths, resulting in various antiferromagnetic and ferromagnetic surfaces that enhance exchange bias.

Keywords: coercive field, disorder, exchange bias, spin glass

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4222 Leadership and Management Strategies of Sports Administrator in Asia

Authors: Mark Christian Inductivo Siwa, Jesrelle Ormoc Bontuyan

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This study was conducted in selected tertiary schools in selected universities in Asian countries such as Philippines, Thailand, and China, which are the top performing countries in Southeast Asian Games or SEA Games and Asian School Games (ASG), also known as the Youth SEA Games and Asian Games. The respondents of the study are sports administrators/directors and coaches in selected Southeast Asian countries such as Philippines, Thailand, and in Asia which is China. This study has generated a progressive sports operational model of Sports Leadership and Management in Selected Universities in Asia. This study utilized mixed-method research. It is a methodology for conducting research that involves collecting, analyzing and integrating quantitative (e.g., experiments, surveys) and qualitative (e.g., focus groups, interviews) research. This approach to research is used to provide integration for a better understanding of the research problem than either of each alone. This study particularly employed the explanatory sequential design of mixed methods, which involved two phases: the quantitative phase, which involves the collection and analysis of quantitative data, followed by the qualitative phase, which involves the collection and analysis of qualitative data. This study will prioritize the quantitative data and the findings will be followed up during the interpretation phase in the qualitative data of the study. The qualitative data help explain or build upon initial quantitative results. In phase I, the researcher began with the collection and analysis of the quantitative data. His investigation gave greater emphasis on the quantitative methods, particularly employed surveys with the coaches and sports directors of the three selected universities in Asia. In Phase II, the researcher subsequently collected and analyzed the qualitative data obtained through an interview with the sports directors to follow from or connect to the results of the quantitative phase. This study followed the data analysis spiral so that the researcher could follow – up or explain the quantitative results. The researcher engaged in the process of moving in analytic circles. Based on the school's mission and vision, the sports leadership and management consistently followed the key factors to take into account when leading the organization and managing the process in sports leadership and management when formulating objectives/goals, budget, equipment care and maintenance, facilities, training matrix, and consideration. Also, sports management demonstrates the need for development in terms of the upkeep and care of equipment as well as athlete funding. The development of goals or sports management goals, sports facilities and equipment, as well as improvements in demonstrating training and consideration, and incentives, should also include a maintenance plan. The study concluded with a progressive sports operational model that was created based on the result of the study.

Keywords: sports leadership and management, formulating objectives, budget, equipment care and maintenance, training, consideration, incentives, progressive sports operational model

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4221 Preparation Nanocapsules of Chitosan Modified With Selenium Extracted From the Lactobacillus Acidophilus and Their Anticancer Properties

Authors: Akbar Esmaeili, Mahnoosh Aliahmadi

Abstract:

This study synthesized a modified imaging of gallium@deferoxamine/folic acid/chitosan/polyaniline/polyvinyl alcohol (Ga@DFA/FA/CS/PANI/PVA). It contains Morus nigra extract by selenium nanoparticles prepared from Lactobacillus acidophilus. Using the impregnation method, Se nanoparticles were then deposited on (Ga@DFA/FA/ CS/PANI/PVA). The modified contrast agents were mixed with M. nigra extract, and investigated their antibacterial activities by applying to L929 cell lines. The influence of variable factors, including 1. surfactant, 2. solvent, 3. aqueous phase, 4. pH, 5. buffer, 6. minimum Inhibitory concentration (MIC), 7. minimum bactericidal concentration (MBC), 8. cytotoxicity on cancer cells., 9. antibiotic, 10. antibiogram, 11. release and loading, 12. the emotional effect, 13. the concentration of nanoparticles, 14. olive oil, and 15. they have investigated thermotical methods. The structure and morphology of the synthesized contrast agents were characterized by zeta potential sizer analysis (ZPS), X-Ray diffraction (XRD), Fourier-transform infrared (FT-IR), energy dispersive X-ray (EDX), ultraviolet–visible (UV–Vis) spectra, and scanning electron microscope (SEM). The experimental section was conducted and monitored by response surface methods (RSM), MTT, MIC, MBC, and cancer cytotoxic conversion assay. Antibiogram testing of NCs on Pseudomonas aeruginosa bacteria was successful and obtained MIC = 2 factors with less harmful effect. All experimental sections confirmed that our synthesized particles have potent antioxidant properties. Antibiogram testing revealed that NPS could kill P. aeruginosa and P. aeruginosa. A variety of synthetic conditions were done by diffusion emulsion method by varying parameters, the optimum state of DFA release Ga@DFA/FA/CS/PANI/PVA NPs (6 ml) with pH = 5.5, time = 3 h, NCs and DFA (3 mg), and achieved buffer (20 ml). DFA in Ga@DFA/FA/ CS/PANI/PVA was released and showed an absorption peak at 378 nm by applying a 300-rpm magnetic rate. In this report, Ga decreased the harmful effect on the human body.

Keywords: nanocapsules, technolgy, biology, nano

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4220 The Governance of Net-Zero Emission Urban Bus Transitions in the United Kingdom: Insight from a Transition Visioning Stakeholder Workshop

Authors: Iraklis Argyriou

Abstract:

The transition to net-zero emission urban bus (ZEB) systems is receiving increased attention in research and policymaking throughout the globe. Most studies in this area tend to address techno-economic aspects and the perspectives of a narrow group of stakeholders, while they largely overlook analysis of current bus system dynamics. This offers limited insight into the types of ZEB governance challenges and opportunities that are encountered in real-world contexts, as well as into some of the immediate actions that need to be taken to set off the transition over the longer term. This research offers a multi-stakeholder perspective into both the technical and non-technical factors that influence ZEB transitions within a particular context, the UK. It does so by drawing from a recent transition visioning stakeholder workshop (June 2023) with key public, private and civic actors of the urban bus transportation system. Using NVivo software to qualitatively analyze the workshop discussions, the research examines the key technological and funding aspects, as well as the short-term actions (over the next five years), that need to be addressed for supporting the ZEB transition in UK cities. It finds that ZEB technology has reached a mature stage (i.e., high efficiency of batteries, motors and inverters), but important improvements can be pursued through greater control and integration of ZEB technological components and systems. In this regard, telemetry, predictive maintenance and adaptive control strategies pertinent to the performance and operation of ZEB vehicles have a key role to play in the techno-economic advancement of the transition. Yet, more pressing gaps were identified in the current ZEB funding regime. Whereas the UK central government supports greater ZEB adoption through a series of grants and subsidies, the scale of the funding and its fragmented nature do not match the needs for a UK-wide transition. Funding devolution arrangements (i.e., stable funding settlement deals between the central government and the devolved administrations/local authorities), as well as locally-driven schemes (i.e., congestion charging/workplace parking levy), could then enhance the financial prospects of the transition. As for short-term action, three areas were identified as critical: (1) the creation of whole value chains around the supply, use and recycling of ZEB components; (2) the ZEB retrofitting of existing fleets; and (3) integrated transportation that prioritizes buses as a first-choice, convenient and reliable mode while it simultaneously reduces car dependency in urban areas. Taken together, the findings point to the need for place-based transition approaches that create a viable techno-economic ecosystem for ZEB development but at the same time adopt a broader governance perspective beyond a ‘net-zero’ and ‘bus sectoral’ focus. As such, multi-actor collaborations and the coordination of wider resources and agency, both vertically across institutional scales and horizontally across transport, energy and urban planning, become fundamental features of comprehensive ZEB responses. The lessons from the UK case can inform a broader body of empirical contextual knowledge of ZEB transition governance within domestic political economies of public transportation.

Keywords: net-zero emission transition, stakeholders, transition governance, UK, urban bus transportation

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4219 A Validated High-Performance Liquid Chromatography-UV Method for Determination of Malondialdehyde-Application to Study in Chronic Ciprofloxacin Treated Rats

Authors: Anil P. Dewani, Ravindra L. Bakal, Anil V. Chandewar

Abstract:

Present work demonstrates the applicability of high-performance liquid chromatography (HPLC) with UV detection for the determination of malondialdehyde as malondialdehyde-thiobarbituric acid complex (MDA-TBA) in-vivo in rats. The HPLC-UV method for MDA-TBA was achieved by isocratic mode on a reverse-phase C18 column (250mm×4.6mm) at a flow rate of 1.0mLmin−1 followed by UV detection at 278 nm. The chromatographic conditions were optimized by varying the concentration and pH followed by changes in percentage of organic phase optimal mobile phase consisted of mixture of water (0.2% Triethylamine pH adjusted to 2.3 by ortho-phosphoric acid) and acetonitrile in ratio (80:20 % v/v). The retention time of MDA-TBA complex was 3.7 min. The developed method was sensitive as limit of detection and quantification (LOD and LOQ) for MDA-TBA complex were (standard deviation and slope of calibration curve) 110 ng/ml and 363 ng/ml respectively. The method was linear for MDA spiked in plasma and subjected to derivatization at concentrations ranging from 100 to 1000 ng/ml. The precision of developed method measured in terms of relative standard deviations for intra-day and inter-day studies was 1.6–5.0% and 1.9–3.6% respectively. The HPLC method was applied for monitoring MDA levels in rats subjected to chronic treatment of ciprofloxacin (CFL) (5mg/kg/day) for 21 days. Results were compared by findings in control group rats. Mean peak areas of both study groups was subjected for statistical treatment to unpaired student t-test to find p-values. The p value was < 0.001 indicating significant results and suggesting increased MDA levels in rats subjected to chronic treatment of CFL of 21 days.

Keywords: MDA, TBA, ciprofloxacin, HPLC-UV

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4218 Validity of a Timing System in the Alpine Ski Field: A Magnet-Based Timing System Using the Magnetometer Built into an Inertial Measurement Units

Authors: Carla Pérez-Chirinos Buxadé, Bruno Fernández-Valdés, Mónica Morral-Yepes, Sílvia Tuyà Viñas, Josep Maria Padullés Riu, Gerard Moras Feliu

Abstract:

There is a long way to explore all the possible applications inertial measurement units (IMUs) have in the sports field. The aim of this study was to evaluate the validity of a new application on the use of these wearable sensors, specifically it was to evaluate a magnet-based timing system (M-BTS) for timing gate-to-gate in an alpine ski slalom using the magnetometer embedded in an IMU. This was a validation study. The criterion validity of time measured by the M-BTS was assessed using the 95% error range against actual time obtained from photocells. The experiment was carried out with first-and second-year junior skiers performing a ski slalom on a ski training slope. Eight alpine skiers (17.4 ± 0.8 years, 176.4 ± 4.9 cm, 67.7 ± 2.0 kg, 128.8 ± 26.6 slalom FIS-Points) participated in the study. An IMU device was attached to the skier’s lower back. Skiers performed a 40-gate slalom from which four gates were assessed. The M-BTS consisted of placing four bar magnets buried into the snow surface on the inner side of each gate’s turning pole; the magnetometer built into the IMU detected the peak-shaped magnetic field when passing near the magnets at a certain speed. Four magnetic peaks were detected. The time compressed between peaks was calculated. Three inter-gate times were obtained for each system: photocells and M-BTS. The total time was defined as the time sum of the inter-gate times. The 95% error interval for the total time was 0.050 s for the ski slalom. The M-BTS is valid for timing gate-to-gate in an alpine ski slalom. Inter-gate times can provide additional data for analyzing a skier’s performance, such as asymmetries between left and right foot.

Keywords: gate crossing time, inertial measurement unit, timing system, wearable sensor

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4217 MRI Findings in Children with Intrac Table Epilepsy Compared to Children with Medical Responsive Epilepsy

Authors: Susan Amirsalari, Azime Khosrinejad, Elham Rahimian

Abstract:

Objective: Epilepsy is a common brain disorder characterized by a persistent tendency to develop in neurological, cognitive, and psychological contents. Magnetic Resonance Imaging (MRI) is a neuroimaging test facilitating the detection of structural epileptogenic lesions. This study aimed to compare the MRI findings between patients with intractable and drug-responsive epilepsy. Material & methods: This case-control study was conducted from 2007 to 2019. The research population encompassed all 1-16- year-old patients with intractable epilepsy referred to the Shafa Neuroscience Center (n=72) (a case group) and drug-responsive patients referred to the pediatric neurology clinic of Baqiyatallah Hospital (a control group). Results: There were 72 (23.5%) patients in the intractable epilepsy group and 200 (76.5%) patients in the drug-responsive group. The participants' mean age was 6.70 ±4.13 years, and there were 126 males and 106 females in this study Normal brain MRI was noticed in 21 (29.16%) patients in the case group and 184 (92.46%) patients in the control group. Neuronal migration disorder (NMD)was also exhibited in 7 (9.72%) patients in the case group and no patient in the control group. There were hippocampal abnormalities and focal lesions (mass, dysplasia, etc.) in 10 (13.88%) patients in the case group and only 1 (0.05%) patient in the control group. Gliosis and porencephalic cysts were presented in 3 (4.16%) patients in the case group and no patient in the control group. Cerebral and cerebellar atrophy was revealed in 8 (11.11%) patients in the case group and 4 (2.01%) patients in the control group. Corpus callosum agenesis, hydrocephalus, brain malacia, and developmental cyst were more frequent in the case group; however, the difference between the groups was not significant. Conclusion: The MRI findings such as hippocampal abnormalities, focal lesions (mass, dysplasia), NMD, porencephalic cysts, gliosis, and atrophy are significantly more frequent in children with intractable epilepsy than in those with drug-responsive epilepsy.

Keywords: magnetic resonance imaging, intractable epilepsy, drug responsive epilepsy, neuronal migrational disorder

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4216 Change Point Detection Using Random Matrix Theory with Application to Frailty in Elderly Individuals

Authors: Malika Kharouf, Aly Chkeir, Khac Tuan Huynh

Abstract:

Detecting change points in time series data is a challenging problem, especially in scenarios where there is limited prior knowledge regarding the data’s distribution and the nature of the transitions. We present a method designed for detecting changes in the covariance structure of high-dimensional time series data, where the number of variables closely matches the data length. Our objective is to achieve unbiased test statistic estimation under the null hypothesis. We delve into the utilization of Random Matrix Theory to analyze the behavior of our test statistic within a high-dimensional context. Specifically, we illustrate that our test statistic converges pointwise to a normal distribution under the null hypothesis. To assess the effectiveness of our proposed approach, we conduct evaluations on a simulated dataset. Furthermore, we employ our method to examine changes aimed at detecting frailty in the elderly.

Keywords: change point detection, hypothesis tests, random matrix theory, frailty in elderly

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4215 Leuco Dye-Based Thermochromic Systems for Application in Temperature Sensing

Authors: Magdalena Wilk-Kozubek, Magdalena Rowińska, Krzysztof Rola, Joanna Cybińska

Abstract:

Leuco dye-based thermochromic systems are classified as intelligent materials because they exhibit thermally induced color changes. Thanks to this feature, they are mainly used as temperature sensors in many industrial sectors. For example, placing a thermochromic material on a chemical reactor may warn about exceeding the maximum permitted temperature for a chemical process. Usually two components, a color former and a developer are needed to produce a system with irreversible color change. The color former is an electron donating (proton accepting) compound such as fluoran leuco dye. The developer is an electron accepting (proton donating) compound such as organic carboxylic acid. When the developer melts, the color former - developer complex is created and the termochromic system becomes colored. Typically, the melting point of the applied developer determines the temperature at which the color change occurs. When the lactone ring of the color former is closed, then the dye is in its colorless state. The ring opening, induced by the addition of a proton, causes the dye to turn into its colored state. Since the color former and the developer are often solid, they can be incorporated into polymer films to facilitate their practical use in industry. The objective of this research was to fabricate a leuco dye-based termochromic system that will irreversibly change color after reaching the temperature of 100°C. For this purpose, benzofluoran leuco dye (as color former) and phenoxyacetic acid (as developer with a melting point of 100°C) were introduced into the polymer films during the drop casting process. The film preparation process was optimized in order to obtain thin films with appropriate properties such as transparency, flexibility and homogeneity. Among the optimized factors were the concentration of benzofluoran leuco dye and phenoxyacetic acid, the type, average molecular weight and concentration of the polymer, and the type and concentration of the surfactant. The selected films, containing benzofluoran leuco dye and phenoxyacetic acid, were combined by mild heat treatment. Structural characterization of single and combined films was carried out by FTIR spectroscopy, morphological analysis was performed by optical microscopy and SEM, phase transitions were examined by DSC, color changes were investigated by digital photography and UV-Vis spectroscopy, while emission changes were studied by photoluminescence spectroscopy. The resulting thermochromic system is colorless at room temperature, but after reaching 100°C the developer melts and it turns irreversibly pink. Therefore, it could be used as an additional sensor to warn against boiling of water in power plants using water cooling. Currently used electronic temperature indicators are prone to faults and unwanted third-party actions. The sensor constructed in this work is transparent, thanks to which it can be unnoticed by an outsider and constitute a reliable reference for the person responsible for the apparatus.

Keywords: color developer, leuco dye, thin film, thermochromism

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4214 Investigations on Microstructural and Raman Scattering Properties of B2O3 Doped Ba(Ti1-xZrx)O3 Nanoceramics

Authors: Keri̇m Emre Öksüz, Şaduman Şen, Uğur Şen

Abstract:

0.5 wt. % B2O3–doped Ba (Ti1-xZrx) O3, (x=0-0.4) lead-free nanoceramics were synthesized using the solid-state reaction method by adopting the ball milling technique. The influence of the substitution content on crystallographic structure, phase transition, microstructure and sintering behaviour of BT and BZT ceramics were investigated. XRD analysis at room temperature revealed a structural transformation from tetragonal to rhombohedral with enhancement of ZrO2 content in the barium titanate matrix. The scanning electron microscope (SEM) and energy-dispersive X-ray spectroscopy (EDS) were used to investigate microstructure and surface morphology of the sintered samples. The evolution of the Raman spectra was studied for various compositions, and the spectroscopic signature of the corresponding phase was determined. Scanning Electron Microscope (SEM) observations revealed enhanced microstructural uniformity and retarded grain growth with increasing Zr content.

Keywords: BaTiO3, barium-titanate-zirconate, nanoceramics, raman spectroscopy

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4213 Solid-State Sodium Conductor for Solid-State Battery

Authors: Yumei Wang, Xiaoyu Xu, Li Lu

Abstract:

Solid-state battery adopts solid-state electrolyte such as oxide- and composite-based solid electrolytes. With the adaption of nonflammable or less flammable solid electrolytes, the safety of solid-state batteries can be largely increased. NASICON (Na₃Zr₂Si₂PO₁₂, NZSP) is one of the sodium ion conductors that possess relatively high ionic conductivity, wide electrochemical stable range and good chemical stability. Therefore, it has received increased attention. We report the development of high-density NZSP through liquid phase sintering and its organic-inorganic composite electrolyte. Through reactive liquid phase sintering, the grain boundary conductivity can be largely enhanced while using an organic-inorganic composite electrolyte, interfacial wetting and impedance can be largely reduced hence being possible to fabricate scalable solid-state batteries.

Keywords: solid-state electrolyte, composite electrolyte, electrochemical performance, conductivity

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4212 Numerical Simulations of the Transition Flow of Model Propellers for Predicting Open Water Performance

Authors: Huilan Yao, Huaixin Zhang

Abstract:

Simulations of the transition flow of model propellers are important for predicting hydrodynamic performance and studying scale effects. In this paper, the transition flow of a model propeller under different loadings are simulated using a transition model provided by STAR-CCM+, and the influence of turbulence intensity (TI) on the transition, especially friction and pressure components of propeller performance, was studied. Before that, the transition model was applied to simulate the transition flow of a flat plate and an airfoil. Predicted transitions agree well with experimental results. Then, the transition model was applied for propeller simulations in open water, and the influence of TI was studied. Under the heavy and moderate loadings, thrust and torque of the propeller predicted by the transition model (different TI) and two turbulence models are very close and agree well with measurements. However, under the light loading, only the transition model with low TI predicts the most accurate results. Above all, the friction components of propeller performance predicted by the transition model with different TI have obvious difference.

Keywords: transition flow, model propellers, hydrodynamic performance, numerical simulation

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4211 Microstructure and High Temperature Deformation Behavior of Cast 310S Alloy

Authors: Jung-Ho Moon, Myung-Gon Yoon, Tae Kwon Ha

Abstract:

High temperature deformation behavior of cast 310S stainless steel has been investigated in this study by performing tensile and compression tests at temperatures from 900 to 1200°C. Rectangular ingots of which the dimensions were 350×350×100 in millimeter were cast using vacuum induction melting. Phase equilibrium was calculated using the FactSage®, thermodynamic software and database. Thermal expansion coefficient was also measured on the ingot in the temperature range from room temperature to 1200°C. Tensile strength of cast 310S stainless steel was 9 MPa at 1200°C, which is a little higher than that of a wrought 310S. With temperature decreased, tensile strength increased rapidly and reached up to 72 MPa at 900°C. Elongation also increased with temperature decreased. Microstructure observation revealed that σ phase was precipitated along the grain boundary and within the matrix over 1200°C, which is detrimental to high temperature elongation.

Keywords: stainless steel, STS 310S, high temperature deformation, microstructure, mechanical properties

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4210 The Effect of Material Properties and Volumetric Changes in Phase Transformation to the Final Residual Stress of Welding Process

Authors: Djarot B. Darmadi

Abstract:

The wider growing Finite Element Method (FEM) application is caused by its benefits of cost saving and environment friendly. Also, by using FEM a deep understanding of certain phenomenon can be achieved. This paper observed the role of material properties and volumetric change when Solid State Phase Transformation (SSPT) takes place in residual stress formation due to a welding process of ferritic steels through coupled Thermo-Metallurgy-Mechanical (TMM) analysis. The correctness of FEM residual stress prediction was validated by experiment. From parametric study of the FEM model, it can be concluded that the material properties change tend to over-predicts residual stress in the weld center whilst volumetric change tend to underestimates it. The best final result is the compromise of both by incorporates them in the model which has a better result compared to a model without SSPT.

Keywords: residual stress, ferritic steels, SSPT, coupled-TMM

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4209 Theoretical Study of Substitutional Phosphorus and Nitrogen Pairs in Diamond

Authors: Tahani Amutairi, Paul May, Neil Allan

Abstract:

Many properties of semiconductor materials (mechanical, electronic, magnetic, and optical) can be significantly modified by introducing a point defect. Diamond offers extraordinary properties as a semiconductor, and doping seems to be a viable method of solving the problem associated with the fabrication of diamond-based electronic devices in order to exploit those properties. The dopants are believed to play a significant role in reducing the energy barrier to conduction and controlling the mobility of the carriers and the resistivity of the film. Although it has been proven that the n-type diamond semiconductor can be obtained with phosphorus doping, the resulting ionisation energy and mobility are still inadequate for practical application. Theoretical studies have revealed that this is partly because the effects of the many phosphorus atoms incorporated in the diamond lattice are compensated by acceptor states. Using spin-polarised hybrid density functional theory and a supercell approach, we explored the effects of bonding one N atom to a P in adjacent substitutional sites in diamond. A range of hybrid functional, including HSE06, B3LYP, PBE0, PBEsol0, and PBE0-13, were used to calculate the formation, binding, and ionisation energies, in order to explore the solubility and stability of the point defect. The equilibrium geometry and the magnetic and electronic structures were analysed and presented in detail. The defect introduces a unique reconstruction in a diamond where one of the C atoms coordinated with the N atom involved in the elongated C-N bond and creates a new bond with the P atom. The simulated infrared spectra of phosphorus-nitrogen defects were investigated with different supercell sizes and found to contain two sharp peaks at the edges of the spectrum, one at a high frequency 1,379 cm⁻¹ and the second appearing at the end range, 234 cm⁻¹, as obtained with the largest supercell (216).

Keywords: DFT, HSE06, B3LYP, PBE0, PBEsol0, PBE0-13

Procedia PDF Downloads 87