Search results for: density field visualization
10536 Boundary Conditions for 2D Site Response Analysis in OpenSees
Authors: M. Eskandarighadi, C. R. McGann
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It is observed from past experiences of earthquakes that local site conditions can significantly affect the strong ground motion characteristicssuch as frequency content, amplitude, and duration of seismic waves. The most common method for investigating site response is one-dimensional seismic site response analysis. The infinite horizontal length of the model and the homogeneous characteristic of the soil are crucial assumptions of this method. One boundary condition that can be used in the sides is tying the sides horizontally for vertical 1D wave propagation. However, 1D analysis cannot account for the 2D nature of wave propagation in the condition where the soil profile is not fully horizontal or has heterogeneity within layers. Therefore, 2D seismic site response analysis can be used to take all of these limitations into account for a better understanding of local site conditions. Different types of boundary conditions can be appliedin 2D site response models, such as tied boundary condition, massive columns, and free-field boundary condition. The tied boundary condition has been used in 1D analysis, which is useful for 1D wave propagation. Employing two massive columns at the sides is another approach for capturing the 2D nature of wave propagation. Free-field boundary condition can simulate the free-field motion that would exist far from the domain of interest. The goal for free-field boundary condition is to minimize the unwanted reflection from sides. This research focuses on the comparison between these methods with examples and discusses the details and limitations of each of these boundary conditions.Keywords: boundary condition, free-field, massive columns, opensees, site response analysis, wave propagation
Procedia PDF Downloads 18310535 A Computational Study of N–H…O Hydrogen Bonding to Investigate Cooperative Effects
Authors: Setareh Shekarsaraei, Marjan Moridi, Nasser L. Hadipour
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In this study, nuclear magnetic resonance spectroscopy and nuclear quadrupole resonance spectroscopy parameters of 14N (Nitrogen in imidazole ring) in N–H…O hydrogen bonding for Histidine hydrochloride monohydrate were calculated via density functional theory. We considered a five-molecule model system of Histidine hydrochloride monohydrate. Also, we examined the trends of environmental effect on hydrogen bonds as well as cooperativity. The functional used in this research is M06-2X which is a good functional and the obtained results have shown good agreement with experimental data. This functional was applied to calculate the NMR and NQR parameters. Some correlations among NBO parameters, NMR, and NQR parameters have been studied which have shown the existence of strong correlations among them. Furthermore, the geometry optimization has been performed using M062X/6-31++G(d,p) method. In addition, in order to study cooperativity and changes in structural parameters, along with increase in cluster size, natural bond orbitals have been employed.Keywords: hydrogen bonding, density functional theory (DFT), natural bond orbitals (NBO), cooperativity effect
Procedia PDF Downloads 45610534 Improving Performance and Progression of Novice Programmers: Factors Considerations
Authors: Hala Shaari, Nuredin Ahmed
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Teaching computer programming is recognized to be difficult and a real challenge. The biggest problem faced by novice programmers is their lack of understanding of basic programming concepts. A visualized learning tool was developed and used by volunteered first-year students for two semesters. The purposes of this paper are firstly, to emphasize factors which directly affect the performance of our students negatively. Secondly, to examine whether the proposed tool would improve their performance and learning progression. The results of adopting this tool were conducted using a pre-survey and post-survey questionnaire. As a result, students who used the learning tool showed better performance in their programming subject.Keywords: factors, novice, programming, visualization
Procedia PDF Downloads 36310533 The Effect of Excel on Undergraduate Students’ Understanding of Statistics and the Normal Distribution
Authors: Masomeh Jamshid Nejad
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Nowadays, statistical literacy is no longer a necessary skill but an essential skill with broad applications across diverse fields, especially in operational decision areas such as business management, finance, and economics. As such, learning and deep understanding of statistical concepts are essential in the context of business studies. One of the crucial topics in statistical theory and its application is the normal distribution, often called a bell-shaped curve. To interpret data and conduct hypothesis tests, comprehending the properties of normal distribution (the mean and standard deviation) is essential for business students. This requires undergraduate students in the field of economics and business management to visualize and work with data following a normal distribution. Since technology is interconnected with education these days, it is important to teach statistics topics in the context of Python, R-studio, and Microsoft Excel to undergraduate students. This research endeavours to shed light on the effect of Excel-based instruction on learners’ knowledge of statistics, specifically the central concept of normal distribution. As such, two groups of undergraduate students (from the Business Management program) were compared in this research study. One group underwent Excel-based instruction and another group relied only on traditional teaching methods. We analyzed experiential data and BBA participants’ responses to statistic-related questions focusing on the normal distribution, including its key attributes, such as the mean and standard deviation. The results of our study indicate that exposing students to Excel-based learning supports learners in comprehending statistical concepts more effectively compared with the other group of learners (teaching with the traditional method). In addition, students in the context of Excel-based instruction showed ability in picturing and interpreting data concentrated on normal distribution.Keywords: statistics, excel-based instruction, data visualization, pedagogy
Procedia PDF Downloads 5310532 Feedback Matrix Approach for Relativistic Runaway Electron Avalanches Dynamics in Complex Electric Field Structures
Authors: Egor Stadnichuk
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Relativistic runaway electron avalanches (RREA) are a widely accepted source of thunderstorm gamma-radiation. In regions with huge electric field strength, RREA can multiply via relativistic feedback. The relativistic feedback is caused both by positron production and by runaway electron bremsstrahlung gamma-rays reversal. In complex multilayer thunderstorm electric field structures, an additional reactor feedback mechanism appears due to gamma-ray exchange between separate strong electric field regions with different electric field directions. The study of this reactor mechanism in conjunction with the relativistic feedback with Monte Carlo simulations or by direct solution of the kinetic Boltzmann equation requires a significant amount of computational time. In this work, a theoretical approach to study feedback mechanisms in RREA physics is developed. It is based on the matrix of feedback operators construction. With the feedback matrix, the problem of the dynamics of avalanches in complex electric structures is reduced to the problem of finding eigenvectors and eigenvalues. A method of matrix elements calculation is proposed. The proposed concept was used to study the dynamics of RREAs in multilayer thunderclouds.Keywords: terrestrial Gamma-ray flashes, thunderstorm ground enhancement, relativistic runaway electron avalanches, gamma-rays, high-energy atmospheric physics, TGF, TGE, thunderstorm, relativistic feedback, reactor feedback, reactor model
Procedia PDF Downloads 17210531 Investigation of Mechanical and Rheological Properties of Poly (trimethylene terephthalate) (PTT)/Polyethylene Blend Using Carboxylate and Ionomer as Compatibilizers
Authors: Wuttikorn Chayapanja, Sutep Charoenpongpool, Manit Nithitanakul, Brian P. Grady
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Poly (trimethylene terephthalate) (PTT) is a linear aromatic polyester with good strength and stiffness, good surface appearance, low shrinkage and war page, and good dimensional stability. However, it has low impact strength which is a problem in automotive application. Thus, modification of PTT with the other polymer or polymer blending is a one way to develop a new material with excellence properties. In this study, PTT/High Density Polyethylene (HDPE) blends and PTT/Linear Low Density Polyethylene (LLDPE) blends with and without compatibilizers base on maleic anhydride grafted HDPE (MAH-g-HDPE) and ethylene-methacrylic acid neutralized sodium metal (Na-EMAA) were prepared by a twin-screw extruder. The blended samples with different ratios of polymers and compatibilizers were characterized on mechanical and rheological properties. Moreover, the phase morphology and dispersion size were studied by using SEM to give better understanding of the compatibility of the blends.Keywords: poly trimethylene terephthalate, polyethylene, compatibilizer, polymer blend
Procedia PDF Downloads 41410530 Comparison of the Logistic and the Gompertz Growth Functions Considering a Periodic Perturbation in the Model Parameters
Authors: Avan Al-Saffar, Eun-Jin Kim
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Both the logistic growth model and the gompertz growth model are used to describe growth processes. Both models driven by perturbations in different cases are investigated using information theory as a useful measure of sustainability and the variability. Specifically, we study the effect of different oscillatory modulations in the system's parameters on the evolution of the system and Probability Density Function (PDF). We show the maintenance of the initial conditions for a long time. We offer Fisher information analysis in positive and/or negative feedback and explain its implications for the sustainability of population dynamics. We also display a finite amplitude solution due to the purely fluctuating growth rate whereas the periodic fluctuations in negative feedback can lead to break down the system's self-regulation with an exponentially growing solution. In the cases tested, the gompertz and logistic systems show similar behaviour in terms of information and sustainability although they develop differently in time.Keywords: dynamical systems, fisher information, probability density function (pdf), sustainability
Procedia PDF Downloads 43110529 Effect Different Moisture States of Surface-treated Recycled Concrete Aggregate on Properties of Fresh and Hardened Concrete
Authors: Sallehan Ismail, Mahyuddin Ramli
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This study examined the properties of fresh and hardened concretes as influenced by the moisture state of the coarse recycled concrete aggregates (RCA) after surface treatment. Surface treatment was performed by immersing the coarse RCA in a calcium metasilicate (CM) solution. The treated coarse RCA was maintained in three controlled moisture states, namely, air-dried, oven-dried, and saturated surface-dried (SSD), prior to its use in a concrete mix. The physical properties of coarse RCA were evaluated after surface treatment during the first phase of the experiment to determine the density and the water absorption characteristics of the RCA. The second phase involved the evaluation of the slump, slump loss, density, and compressive strength of the concretes that were prepared with different proportions of natural and treated coarse RCA. Controlling the moisture state of the coarse RCA after surface treatment was found to significantly influence the properties of the fresh and hardened concretes.Keywords: moisture state, recycled concrete aggregate, surface treatment
Procedia PDF Downloads 26310528 Stern-Gerlach Force in Quantum Magnetic Field and Schrodinger's Cat
Authors: Mandip Singh
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Quantum entanglement plays a fundamental role in our understanding of counter-intuitive aspects of quantum reality. If classical physics is an approximation of quantum physics, then quantum entanglement should persist at a macroscopic scale. In this paper, a thought experiment is presented where a free falling spin polarized Bose-Einstein condensate interacts with a quantum superimposed magnetic field of nonzero gradient. In contrast to the semiclassical Stern-Gerlach experiment, the magnetic field and the spin degrees of freedom both are considered to be quantum mechanical in a generalized scenario. As a consequence, a Bose-Einstein condensate can be prepared at distinct locations in space in a sense of quantum superposition. In addition, the generation of Schrodinger-cat like quantum states shall be presented.Keywords: Schrodinger-cat quantum states, macroscopic entanglement, macroscopic quantum fields, foundations of quantum physics
Procedia PDF Downloads 18910527 Nonlinear Propagation of Acoustic Soliton Waves in Dense Quantum Electron-Positron Magnetoplasma
Authors: A. Abdikian
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Propagation of nonlinear acoustic wave in dense electron-positron (e-p) plasmas in the presence of an external magnetic field and stationary ions (to neutralize the plasma background) is studied. By means of the quantum hydrodynamics model and applying the reductive perturbation method, the Zakharov-Kuznetsov equation is derived. Using the bifurcation theory of planar dynamical systems, the compressive structure of electrostatic solitary wave and periodic travelling waves is found. The numerical results show how the ion density ratio, the ion cyclotron frequency, and the direction cosines of the wave vector affect the nonlinear electrostatic travelling waves. The obtained results may be useful to better understand the obliquely nonlinear electrostatic travelling wave of small amplitude localized structures in dense magnetized quantum e-p plasmas and may be applicable to study the particle and energy transport mechanism in compact stars such as the interior of massive white dwarfs etc.Keywords: bifurcation theory, phase portrait, magnetized electron-positron plasma, the Zakharov-Kuznetsov equation
Procedia PDF Downloads 24410526 Tracking of Intramuscular Stem Cells by Magnetic Resonance Diffusion Weighted Imaging
Authors: Balakrishna Shetty
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Introduction: Stem Cell Imaging is a challenging field since the advent of Stem Cell treatment in humans. Series of research on tagging and tracking the stem cells has not been very effective. The present study is an effort by the authors to track the stem cells injected into calf muscles by Magnetic Resonance Diffusion Weighted Imaging. Materials and methods: Stem Cell injection deep into the calf muscles of patients with peripheral vascular disease is one of the recent treatment modalities followed in our institution. 5 patients who underwent deep intramuscular injection of stem cells as treatment were included for this study. Pre and two hours Post injection MRI of bilateral calf regions was done using 1.5 T Philips Achieva, 16 channel system using 16 channel torso coils. Axial STIR, Axial Diffusion weighted images with b=0 and b=1000 values with back ground suppression (DWIBS sequence of Philips MR Imaging Systems) were obtained at 5 mm interval covering the entire calf. The invert images were obtained for better visualization. 120ml of autologous bone marrow derived stem cells were processed and enriched under c-GMP conditions and reduced to 40ml solution containing mixture of above stem cells. Approximately 40 to 50 injections, each containing 0.75ml of processed stem cells, was injected with marked grids over the calf region. Around 40 injections, each of 1ml normal saline, is injected into contralateral leg as control. Results: Significant Diffusion hyper intensity is noted at the site of injected stem cells. No hyper intensity noted before the injection and also in the control side where saline was injected conclusion: This is one of the earliest studies in literature showing diffusion hyper intensity in intramuscularly injected stem cells. The advantages and deficiencies in this study will be discussed during the presentation.Keywords: stem cells, imaging, DWI, peripheral vascular disease
Procedia PDF Downloads 7410525 Load-Settlement Behaviour of Geogrid-Reinforced Sand Bed over Granular Piles
Authors: Sateesh Kumar Pisini, Swetha Priya Darshini Thammadi, Sanjay Kumar Shukla
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Granular piles are a popular ground improvement technique in soft cohesive soils as well as for loose non-cohesive soils. The present experimental study has been carried out on granular piles in loose (Relative density = 30%) and medium dense (Relative density = 60%) sands with geogrid reinforcement within the sand bed over the granular piles. A group of five piles were installed in the sand at different spacing, s = 2d, 3d and 4d, d being the diameter of the pile. The length (L = 0.4 m) and diameter (d = 50 mm) of the piles were kept constant for all the series of experiments. The load-settlement behavior of reinforced sand bed and granular piles system was studied by applying the load on a square footing. The results show that the effect of reinforcement increases the load bearing capacity of the piles. It is also found that an increase in spacing between piles decreases the settlement for both loose and medium dense soil.Keywords: granular pile, load-carrying capacity, settlement, geogrid reinforcement, sand
Procedia PDF Downloads 39110524 Steady and Oscillatory States of Swirling Flows under an Axial Magnetic Field
Authors: Brahim Mahfoud, Rachid Bessaïh
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In this paper, a numerical study of steady and oscillatory flows with heat transfer submitted to an axial magnetic field is studied. The governing Navier-Stokes, energy, and potential equations along with appropriate boundary conditions are solved by using the finite-volume method. The flow and temperature fields are presented by stream function and isotherms, respectively. The flow between counter-rotating end disks is very unstable and reveals a great richness of structures. The results are presented for various values of the Hartmann number, Ha=5, 10, 20, and 30, and Richardson numbers , Ri=0, 0.5, 1, 2, and 4, in order to see their effects on the value of the critical Reynolds number, Recr. Stability diagrams are established according to the numerical results of this investigation. These diagrams put in evidence the dependence of Recr with the increase of Ha for various values of Ri.Keywords: swirling, counter-rotating end disks, magnetic field, oscillatory, cylinder
Procedia PDF Downloads 32410523 Assessing Relationships between Glandularity and Gray Level by Using Breast Phantoms
Authors: Yun-Xuan Tang, Pei-Yuan Liu, Kun-Mu Lu, Min-Tsung Tseng, Liang-Kuang Chen, Yuh-Feng Tsai, Ching-Wen Lee, Jay Wu
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Breast cancer is predominant of malignant tumors in females. The increase in the glandular density increases the risk of breast cancer. BI-RADS is a frequently used density indicator in mammography; however, it significantly overestimates the glandularity. Therefore, it is very important to accurately and quantitatively assess the glandularity by mammography. In this study, 20%, 30% and 50% glandularity phantoms were exposed using a mammography machine at 28, 30 and 31 kVp, and 30, 55, 80 and 105 mAs, respectively. The regions of interest (ROIs) were drawn to assess the gray level. The relationship between the glandularity and gray level under various compression thicknesses, kVp, and mAs was established by the multivariable linear regression. A phantom verification was performed with automatic exposure control (AEC). The regression equation was obtained with an R-square value of 0.928. The average gray levels of the verification phantom were 8708, 8660 and 8434 for 0.952, 0.963 and 0.985 g/cm3, respectively. The percent differences of glandularity to the regression equation were 3.24%, 2.75% and 13.7%. We concluded that the proposed method could be clinically applied in mammography to improve the glandularity estimation and further increase the importance of breast cancer screening.Keywords: mammography, glandularity, gray value, BI-RADS
Procedia PDF Downloads 49210522 Reviewing Special Education Preservice Teachers' Reflective Practices over Two Field Experiences: Topics and Changes in Reflection
Authors: Laurie U. deBettencourt
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During pre-service field experiences teacher candidates are often asked to reflect as part of their training and in this investigation candidates’ reflective journal entries were reviewed, coded and analyzed with results suggesting teacher candidates need more direct instruction on how to describe, analyze, and make judgements on their instructional practices so that their practices improve over time. Teacher education programs often incorporate reflective-based activities during field experiences. The purpose of this investigation was to determine if special education teacher candidate’s reflective practices changed as they completed their two supervised field experiences and to determine what topics the candidates focused on in their reflections. The six females graduate students were completing two field experiences in special education classrooms within one academic year as part of their coursework leading to a master’s degree and special education teacher state certification. Each candidate wrote 15 reflection journal entries (approximately 200 words each) per field experience. Each of the journal entries were reviewed sentence by sentence to determine a reflective practice score and to determine the topics discussed. The reflective practice score was calculated using four dimensions of reflection (describe, analyze, judge, and apply) in order to create a continuous variable representing their reflective practice across four points of time. A One-way Repeated Measures Analysis of Variance (ANOVA) suggested that special education teacher candidates did not change their reflective practices over time (i.e., at time-point one the practitioner’s mean score was 56.0 out of 100 (SD = 7.6), 53.8 (SD = 4.3) at time-point two, 51.2 (SD = 4.5) at time-point three, and 57.7 (SD = 8.2) at time-point four). Qualitative findings suggest candidates focused mostly on themselves in their reflections. Conclusions suggest the need for teacher preparation programs to provide more direct instruction on how a teacher should reflect. Specific implications are provided for teacher training and future research.Keywords: field experiences, reflective practices, special educators, teacher preparation
Procedia PDF Downloads 35010521 The Use of Optical-Radar Remotely-Sensed Data for Characterizing Geomorphic, Structural and Hydrologic Features and Modeling Groundwater Prospective Zones in Arid Zones
Authors: Mohamed Abdelkareem
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Remote sensing data contributed on predicting the prospective areas of water resources. Integration of microwave and multispectral data along with climatic, hydrologic, and geological data has been used here. In this article, Sentinel-2, Landsat-8 Operational Land Imager (OLI), Shuttle Radar Topography Mission (SRTM), Tropical Rainfall Measuring Mission (TRMM), and Advanced Land Observing Satellite (ALOS) Phased Array Type L‐band Synthetic Aperture Radar (PALSAR) data were utilized to identify the geological, hydrologic and structural features of Wadi Asyuti which represents a defunct tributary of the Nile basin, in the eastern Sahara. The image transformation of Sentinel-2 and Landsat-8 data allowed characterizing the different varieties of rock units. Integration of microwave remotely-sensed data and GIS techniques provided information on physical characteristics of catchments and rainfall zones that are of a crucial role for mapping groundwater prospective zones. A fused Landsat-8 OLI and ALOS/PALSAR data improved the structural elements that difficult to reveal using optical data. Lineament extraction and interpretation indicated that the area is clearly shaped by the NE-SW graben that is cut by NW-SE trend. Such structures allowed the accumulation of thick sediments in the downstream area. Processing of recent OLI data acquired on March 15, 2014, verified the flood potential maps and offered the opportunity to extract the extent of the flooding zone of the recent flash flood event (March 9, 2014), as well as revealed infiltration characteristics. Several layers including geology, slope, topography, drainage density, lineament density, soil characteristics, rainfall, and morphometric characteristics were combined after assigning a weight for each using a GIS-based knowledge-driven approach. The results revealed that the predicted groundwater potential zones (GPZs) can be arranged into six distinctive groups, depending on their probability for groundwater, namely very low, low, moderate, high very, high, and excellent. Field and well data validated the delineated zones.Keywords: GIS, remote sensing, groundwater, Egypt
Procedia PDF Downloads 9810520 Classification of Cosmological Wormhole Solutions in the Framework of General Relativity
Authors: Usamah Al-Ali
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We explore the effect of expanding space on the exoticity of the matter supporting a traversable Lorentzian wormhole of zero radial tide whose line element is given by ds2 = dt^2 − a^2(t)[ dr^2/(1 − kr2 −b(r)/r)+ r2dΩ^2 in the context of General Relativity. This task is achieved by deriving the Einstein field equations for anisotropic matter field corresponding to the considered cosmological wormhole metric and performing a classification of their solutions on the basis of a variable equations of state (EoS) of the form p = ω(r)ρ. Explicit forms of the shape function b(r) and the scale factor a(t) arising in the classification are utilized to construct the corresponding energy-momentum tensor where the energy conditions for each case is investigated. While the violation of energy conditions is inevitable in case of static wormholes, the classification we performed leads to interesting solutions in which this violation is either reduced or eliminated.Keywords: general relativity, Einstein field equations, energy conditions, cosmological wormhole
Procedia PDF Downloads 6310519 Compressive Stresses near Crack Tip Induced by Thermo-Electric Field
Authors: Thomas Jin-Chee Liu
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In this paper, the thermo-electro-structural coupled-field in a cracked metal plate is studied using the finite element analysis. From the computational results, the compressive stresses reveal near the crack tip. This conclusion agrees with the past reference. Furthermore, the compressive condition can retard and stop the crack growth during the Joule heating process.Keywords: compressive stress, crack tip, Joule heating, finite element
Procedia PDF Downloads 40710518 Hysteresis Behaviour of Mass Concrete Mixed with Plastic Fibre under Compression
Authors: A. A. Okeola, T. I. Sijuade
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Unreinforced concrete is a comparatively brittle substance when exposed to tensile stresses, the required tensile strength is provided by the introduction of steel which is used as reinforcement. The strength of concrete may be improved tremendously by the addition of fibre. This study focused on investigating the compressive strength of mass concrete mixed with different percentage of plastic fibre. Twelve samples of concrete cubes with varied percentage of plastic fibre at 7, 14 and 28 days of water submerged curing were tested under compression loading. The result shows that the compressive strength of plastic fibre reinforced concrete increased with rise in curing age. The strength increases for all percentage dosage of fibre used for the concrete. The density of the Plastic Fibre Reinforced Concrete (PFRC) also increases with curing age, which implies that during curing, concrete absorbs water which aids its hydration. The least compressive strength obtained with the introduction of plastic fibre is more than the targeted 20 N/mm2 recommended for construction work showing that PFRC can be used where significant loading is expected.Keywords: compressive strength, concrete, curing, density, plastic fibre
Procedia PDF Downloads 40910517 Thermal End Effect on the Isotachophoretic Separation of Analytes
Authors: Partha P. Gopmandal, S. Bhattacharyya
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We investigate the thermal end effect on the pseudo-steady state behavior of the isotachophoretic transport of ionic species in a 2-D microchannel. Both ends of the channel are kept at a constant temperature which may lead to significant changes in electrophoretic migration speed. A mathematical model based on Nernst-Planck equations for transport of ions coupled with the equation for temperature field is considered. In addition, the charge conservation equations govern the potential field due to the external electric field. We have computed the equations for ion transport, potential and temperature in a coupled manner through the finite volume method. The diffusive terms are discretized via central difference scheme, while QUICK (Quadratic Upwind Interpolation Convection Kinematics) scheme is used to discretize the convective terms. We find that the thermal end effect has significant effect on the isotachophoretic (ITP) migration speed of the analyte. Our result shows that the ITP velocity for temperature dependent case no longer varies linearly with the applied electric field. A detailed analysis has been made to provide a range of the key parameters to minimize the Joule heating effect on ITP transport of analytes.Keywords: finite volume method, isotachophoresis, QUICK scheme, thermal effect
Procedia PDF Downloads 27210516 Origin of Hydrogen Bonding: Natural Bond Orbital Electron Donor-Acceptor Interactions
Authors: Mohamed Ayoub
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We perform computational investigation using density functional theory, B3LYP with aug-cc-pVTZ basis set followed by natural bond orbital analysis (NBO), which provides best single “natural Lewis structure” (NLS) representation of chosen wavefunction (Ψ) with natural resonance theory (NRT) to provide an analysis of molecular electron density in terms of resonance structures (RS) and weights (w). We selected for the study a wide range of gas phase dimers (B…HA), with hydrogen bond dissociation energies (ΔEB…H) that span more than two orders of magnitude. We demonstrate that charge transfer from a donor Lewis-type NBO (nB:) to an acceptor non-Lewis-type NBO (σHA*) is the primary cause for H-bonding not classical electrostatic (dipole-dipole or ionic). We provide a variety of structure, and spectroscopic descriptors to support the conclusion, such as IR frequency shift (ΔνHA), H-bond penetration distance (ΔRB..H), bond order (bB..H), charge-transfer (CTB→HA) and the corresponding donor-acceptor stabilization energy (ΔE(2)).Keywords: natural bond orbital, hydrogen bonding, electron donor, electron acceptor
Procedia PDF Downloads 43610515 Drug Delivery of Cyclophosphamide Functionalized Zigzag (8,0) CNT, Armchair (4,4) CNT, and Nanocone Complexes in Water
Authors: Morteza Keshavarz
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In this work, using density functional theory (DFT) thermodynamic stability and quantum molecular descriptors of cyclophoshphamide (an anticancer drug)-functionalized zigzag (8,0) CNT, armchair (4,4) CNT and nanocone complexes in water, for two attachment namely the sidewall and tip, is considered. Calculation of the total electronic energy (Et) and binding energy (Eb) of all complexes indicates that the most thermodynamic stability belongs to the sidewall-attachment of cyclophosphamide into functional nanocone. On the other hand, results from chemical hardness show that drug-functionalized zigzag (8,0) and armchair (4,4) complexes in the tip-attachment configuration possess the smallest and greatest chemical hardness, respectively. By computing the solvation energy, it is found that the solution of the drug and all complexes are spontaneous in water. Furthermore, chirality, type of nanovector (nanotube or nanocone), or attachment configuration have no effects on solvation energy of complexes.Keywords: carbon nanotube, drug delivery, cyclophosphamide drug, density functional theory (DFT)
Procedia PDF Downloads 37010514 Design and Development of Mucoadhesive Buccal Film Bearing Itraconazole
Authors: Yuvraj Singh Dangi, Kamta Prasad Namdeo, Surendra Bodhake
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The purpose of this research was to develop and evaluate mucoadhesive films for buccal administration of itraconazole using film-forming and mucoashesive polymers. Buccal films of chitosan bearing Itraconazole were prepared by solvent casting technique. The films have been evaluated in terms of film weight, thickness, density, surface pH, FTIR, X-ray diffraction analysis, bioadhesion, swelling properties, and in vitro drug release studies. It was found that film formulations of 2 cm2 size having weight in the range of 204 ± 0.76 to 223 ± 2.09 mg and film thickness were in the range of 0.44 ± 0.11 to 0.57 ± 0.19 mm. Density of the films was found to be 0.102 to 0.126 g/ml. Drug content was found to be uniform in the range of 8.23 ± 0.07 to 8.73 ± 0.09 mg/cm2 for formulation A1 to A4. Maximum bioadhesion force was recorded for HPMC buccal films (A2) i.e. 0.57 ± 0.47 as compared to other films. In vitro residence time was in range of 1.7 ± 0.12 to 7.65 ± 0.15 h. The drug release studies show that formulations follow non-fickian diffusion. These mucoadhesive formulations could offer many advantages in comparison to traditional treatments.Keywords: biovariability, buccal patches, itraconazole, Mucoadhesion
Procedia PDF Downloads 51310513 Co-Pyrolysis of Olive Pomace with Plastic Wastes and Characterization of Pyrolysis Products
Authors: Merve Sogancioglu, Esra Yel, Ferda Tartar, Nihan Canan Iskender
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Waste polyethylene (PE) is classified as waste low density polyethylene (LDPE) and waste high density polyethylene (HDPE) according to their densities. Pyrolysis of plastic waste may have an important role in dealing with the enormous amounts of plastic waste produced all over the world, by decreasing their negative impact on the environment. This waste may be converted into economically valuable hydrocarbons, which can be used both as fuels and as feed stock in the petrochemical industry. End product yields and properties depend on the plastic waste composition. Pyrolytic biochar is one of the most important products of waste plastics pyrolysis. In this study, HDPE and LDPE plastic wastes were co-pyrolyzed together with waste olive pomace. Pyrolysis runs were performed at temperature 700°C with heating rates of 5°C/min. Higher pyrolysis oil and gas yields were observed by the using waste olive pomace. The biochar yields of HDPE- olive pomace and LDPEolive pomace were 6.37% and 7.26% respectively for 50% olive pomace doses. The calorific value of HDPE-olive pomace and LDPE-olive pomace of pyrolysis oil were 8350 and 8495 kCal.Keywords: biochar, co-pyrolysis, waste plastic, waste olive pomace
Procedia PDF Downloads 31710512 Ab Initio Calculation of Fundamental Properties of CaxMg1-xA (a = Se and Te) Alloys in the Rock-Salt Structure
Authors: M. A. Ghebouli, H. Choutri, B. Ghebouli , M. Fatmi, L. Louail
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We employed the density-functional perturbation theory (DFPT) within the generalized gradient approximation (GGA), the local density approximation (LDA) and the virtual-crystal approximation (VCA) to study the effect of composition on the structure, stability, energy gaps, electron effective mass, the dynamic effective charge, optical and acoustical phonon frequencies and static and high dielectric constants of the rock-salt CaxMg1-xSe and CaxMg1-xTe alloys. The computed equilibrium lattice constant and bulk modulus show an important deviation from the linear concentration. From the Voigt-Reuss-Hill approximation, CaxMg1-xSe and CaxMg1-xTe present lower stiffness and lateral expansion. For Ca content ranging between 0.25-0.75, the elastic constants, energy gaps, electron effective mass and dynamic effective charge are predictions. The elastic constants and computed phonon dispersion curves indicate that these alloys are mechanically stable.Keywords: CaxMg1-xSe, CaxMg1-xTe, band structure, phonon
Procedia PDF Downloads 54010511 Modeling and Stability Analysis of Viral Propagation in Wireless Mesh Networking
Authors: Haowei Chen, Kaiqi Xiong
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This paper aims to answer how malware will propagate in Wireless Mesh Networks (WMNs) and how communication radius and distributed density of nodes affects the process of spreading. The above analysis is essential for devising network-wide strategies to counter malware. We answer these questions by developing an improved dynamical system that models malware propagation in the area where nodes were uniformly distributed. The proposed model captures both the spatial and temporal dynamics regarding the malware spreading process. Equilibrium and stability are also discussed based on the threshold of the system. If the threshold is less than one, the infected nodes disappear, and if the threshold is greater than one, the infected nodes asymptotically stabilize at the endemic equilibrium. Numerical simulations are investigated about communication radius and distributed density of nodes in WMNs, which allows us to draw various insights that can be used to guide security defense.Keywords: Bluetooth security, malware propagation, wireless mesh networks, stability analysis
Procedia PDF Downloads 9810510 Evaluation Performance of Transport Vehicle on Different Surfaces
Authors: Hussein Abbas Jebur, Yasir Abd Ulrazzaq
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This study was carried out at the farm of El-Gemmaiza Agriculture Research Station, El-Garbia Governorate Egypt, to determine the performance characteristics of an agricultural transport. The performance of this transportation was compared between three surfaces (asphalt, dusty and field). The study was concentrated on the rate of drawbar pull, slip ratio, tractive efficiency and specific energy per unit area. The comparison was made under three different surfaces (asphalt, dusty and field), different traveling speeds from (3.38 to 6.55 km/h) and variable weights (0 and 300 kg). The results showed that the highest value of the tractive efficiency 60.20% was obtained at traveling speed 4.00 km/h with weight on the rear wheel on the asphalt surface. The highest value of specific energy 1.93 kW.h/ton during use of ballast on rear tractor wheels at traveling speed 3.38 km/h on the field surface.Keywords: tractor, energy, transportation, weight, power
Procedia PDF Downloads 28810509 Effect of Coal on Engineering Properties in Building Materials: Opportunity to Manufacturing Insulating Bricks
Authors: Bachir Chemani, Halima Chemani
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The objective of this study is to investigate the effect of adding coal to obtain insulating ceramic product. The preparation of mixtures is achieved with 04 types of different masse compositions, consisting of gray and yellow clay, and coal. Analyses are performed on local raw materials by adding coal as additive. The coal content varies from 5 to 20 % in weight by varying the size of coal particles ranging from 0.25 mm to 1.60 mm. Initially, each natural moisture content of a raw material has been determined at the temperature of 105°C in a laboratory oven. The Influence of low-coal content on absorption, the apparent density, the contraction and the resistance during compression have been evaluated. The experimental results showed that the optimized composition could be obtained by adding 10% by weight of coal leading thus to insulating ceramic products with water absorption, a density and resistance to compression of 9.40 %, 1.88 g/cm3, 35.46 MPa, respectively. The results show that coal, when mixed with traditional raw materials, offers the conditions to be used as an additive in the production of lightweight ceramic products.Keywords: clay, coal, resistance to compression, insulating bricks
Procedia PDF Downloads 32910508 Spin-Polarized Structural, Electronic, and Magnetic Properties of Co and Mn-Doped CdTe in Zinc-Blende Phase
Authors: A.Zitouni, S.Bentata, B.Bouadjemi, T.Lantri, W. Benstaali, Z.Aziz, S.Cherid, A. Sefir
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Structural, electronic, and magnetic properties of Co and Mn-doped CdTe have been studied by employing the full potential linear augmented plane waves (FP-LAPW) method within the spin-polarized density functional theory (DFT). The electronic exchange-correlation energy is described by generalized gradient approximation (GGA) as exchange–correlation (XC) potential. We have calculated the lattice parameters, bulk modulii and the first pressure derivatives of the bulk modulii, spin-polarized band structures, and total and local densities of states. The value of calculated magnetic moment per Co and Mn impurity atoms is found to be 2.21 µB for CdCoTe and 3.20 µB for CdMnTe. The calculated densities of states presented in this study identify the half-metallic of Co and Mn-doped CdTe.Keywords: electronic structure, density functional theory, band structures, half-metallic, magnetic moment
Procedia PDF Downloads 46610507 Defining Polysubstance Use in Adolescents: A Literary Review
Authors: Cailyn Green
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This research investigated the lack of standardization that exists in the field of polysubstance use. This standardization has to do with a uniform way of defining when and if polysubstance is taking place. This research is important to the field of substance abuse as it makes future researchers aware of this lack of uniformity in a commonly used word in the field. By investigating, we make researchers aware of these discrepancies to encourage a uniform definition to be created and used. The methodology for this research was a literary review. This literature review consisted of four peer-reviewed and published journal articles in four different journals. These articles focused on adolescents and their polysubstance use. The research question asked what time frame was used to determine if a client's substance use can be classified as polysubstance use when they reported using two or more substances. The results identify that there is no uniform working definition of the time frame for polysubstance to take place.Keywords: addiction, adolescence, literary review, polysubstance
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