Search results for: inflectional agreement

Authors: Milica Karadžić, Lidija Jevrić, Sanja Podunavac-Kuzmanović, Strahinja Kovačević, Anamarija Mandić, Aleksandar Oklješa, Andrea Nikolić, Marija Sakač, Katarina Penov Gaši

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Using chemometric approach, the relationships between the chromatographic lipophilicity and in silico molecular descriptors for twenty-nine selected steroid derivatives were studied. The chromatographic lipophilicity was predicted using artificial neural networks (ANNs) method. The most important in silico molecular descriptors were selected applying stepwise selection (SS) paired with partial least squares (PLS) method. Molecular descriptors with satisfactory variable importance in projection (VIP) values were selected for ANN modeling. The usefulness of generated models was confirmed by detailed statistical validation. High agreement between experimental and predicted values indicated that obtained models have good quality and high predictive ability. Global sensitivity analysis (GSA) confirmed the importance of each molecular descriptor used as an input variable. High-quality networks indicate a strong non-linear relationship between chromatographic lipophilicity and used in silico molecular descriptors. Applying selected molecular descriptors and generated ANNs the good prediction of chromatographic lipophilicity of the studied steroid derivatives can be obtained. This article is based upon work from COST Actions (CM1306 and CA15222), supported by COST (European Cooperation and Science and Technology).

Keywords: artificial neural networks, chemometrics, global sensitivity analysis, liquid chromatography, steroids

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Authors: Salwa M. Elmesallamy, Ahmed A. Farag, Magd M. Badr, Dalia S. Fathy, Ahmed Bakry, Mona A. El-Etre

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The term green environment is an international trend. It is become imperative to treat the corrosion of steel with a green coating to protect the environment. From the potential adverse effects of the traditional materials.A series of polybenzoxazine/henna composites (PBZ/henna), with different weight percent (3,5, and 7 wt % (of henna), were prepared for corrosion protection of carbon steel. The structures of the prepared composites were verified using FTIR analysis. The mechanical properties of the resins, such as adhesion, hardness, binding, and tensile strength, were also measured. It was found that the tensile strength increases by henna loading up to 25% higher than the tidy resin. The thermal stability was investigated by thermogravimetric analysis (TGA) the loading of lawsone (henna) molecules into the PBZ matrix increases the thermal stability of the composite. UV stability was tested by the UV weathering accelerator to examine the possibility that henna can also act as an aging UV stabilizer. The effect of henna content on the corrosion resistance of composite coatings was tested using potentiostatic polarization and electrochemical spectroscopy. The presence of henna in the coating matrix enhances the protection efficiency of polybenzoxazine coats. Increasing henna concentration increases the protection efficiency of composites. The quantum chemical calculations for polybenzoxazine/henna composites have resulted that the highest corrosion inhibition efficiency, has the highest EHOMO and lowest ELUMO; which is in good agreement with results obtained from experiments.

Keywords: polybenzoxazine, corrosion, green chemistry, carbon steel

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Authors: Reza Hadjiaghaie Vafaie, Sevda Givtaj

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Automation and control of biological samples and solutions at the microscale is a major advantage for biochemistry analysis and biological diagnostics. Despite the known potential of miniaturization in biochemistry and biomedical applications, comparatively little is known about fluid automation and control at the microscale. Here, we study the electric field effect inside a fluidic channel and proper electrode structures with different patterns proposed to form forward, reversal, and rotational flows inside the channel. The simulation results confirmed that the ac electro-thermal flow is efficient for the control and automation of high-conductive solutions. In this research, the fluid pumping and mixing effects were numerically studied by solving physic-coupled electric, temperature, hydrodynamic, and concentration fields inside a microchannel. From an experimental point of view, the electrode structures are deposited on a silicon substrate and bonded to a PDMS microchannel to form a microfluidic chip. The motions of fluorescent particles in pumping and mixing modes were captured by using a CCD camera. By measuring the frequency response of the fluid and exciting the electrodes with the proper voltage, the fluid motions (including pumping and mixing effects) are observed inside the channel through the CCD camera. Based on the results, there is good agreement between the experimental and simulation studies.

Keywords: microfluidic, nano/micro actuator, AC electrothermal, Reynolds number, micropump, micromixer, microfabrication, mass transfer, biomedical applications

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Authors: Anwesha Pathak

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Space law refers to all legal provisions that may regulate or apply to space travel, as well as to space-related activity. Although there is undoubtedly a core corpus of “space law,” rather than designating a conceptually distinct single kind of law, the phrase can be seen as a label applied to a bucket that includes a variety of different laws and regulations. Similar to ‘family law' or ‘environmental law' "space law" refers to a variety of laws that are identified by the subject matter they address rather than by the logical extension of a single legal concept. The word "space law" refers to the Law of Space, which can cover anything from the specifics of an insurance agreement for a specific space launch to the most general guidelines that direct state behaviour in space. Space debris, often referred to as space junk, space pollution, space waste, space trash, or space garbage, is a term used to describe abandoned human-made objects in space, primarily in Earth orbit. These include disused spacecraft, discarded launch vehicle stages, mission-related detritus, and fragmentation material from the destruction of disused rocket bodies and spacecraft, which is particularly prevalent in Earth orbit. Other types of space debris, besides abandoned human-made objects in orbit, include pieces left over from collisions, erosion, and disintegration, or even paint specks, solidified liquids ejected from spacecraft, and unburned components from solid rocket engines. The initial action of launching or using a spacecraft in near-Earth orbit imposes an external cost on others that is typically not taken into account or fully accounted for in the cost by the launcher or payload owner.

Keywords: space, outer space treaty, geostationary orbit, satellites, spacecrafts

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Authors: E. S. Kozlyakova, A. A. Eliseev, A. V. Moskin, A. Y. Akhrorov, P. S. Berdonosov, V. A. Dolgikh, K. N. Denisova, P. Lemmens, B. Rahaman, S. Das, T. Saha-Dasgupta, A. N. Vasiliev, O. S. Volkova

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Considerable attention has been paid recently to FeTe₂O₅Cl due to reduced dimensionality and frustration in the magnetic subsystem, succession of phase transitions, and multiferroicity. The efforts to grow its selenite sibling resulted in mixed halide compound, Fe(Te₁.₅Se₀.₅)O₅Cl, which was found crystallizing in a new structural type and possessing properties drastically different from those of a parent system. Hereby we report the studies of magnetization M and specific heat Cₚ, combined with Raman spectroscopy and density functional theory calculations in Fe(Te₁.₅Se₀.₅)O₅Cl. Its magnetic subsystem features weakly coupled Fe³⁺ - Fe³⁺ dimers showing the regime of short-range correlations at TM ~ 70 K and long-range order at TN = 22 K. In a magnetically ordered state, sizable spin-orbital interactions lead to a small canting of Fe³⁺ moments. The density functional theory calculations of leading exchange interactions were found in agreement with measurements of thermodynamic properties and Raman spectroscopy. Besides, because of the relatively large magnetic moment of the Fe³⁺ ion, we found that magnetic dipole-dipole interactions contribute significantly to experimentally observed orientation of magnetization easy axis in ac-plane. As a conclusion, we suggest a model of magnetic subsystem in magnetically ordered state of Fe(Te₁.₅Se₀.₅)O₅Cl based on a model of interacting dimers.

Keywords: dipole-dipole interactions, low dimensional magnetism, selenite, spin canting

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Authors: Abdelkader Hachemi & Boualem Remini

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

Keywords: seawater, intrusion, sharp interface, Algeria

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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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Authors: Boda Sreenivas, Lyathakula Ravindranath, Kanugula Srishailam, Byru Venkatram Reddy

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Extensive research into the optimized structure and molecular properties of 3-Flouro-2-methylbenzoicacid(FMB), 3-Chloro-2-methoxybenzoicacid (CMB), and 3-Bromo-2-methylbenzoicacid (BMB) was carried out using FT-IR, FT-Raman and UV-Visible spectra, as well as theoretically using the DFT approach with B3LYPfunctional in conjunction with 6-311++G(d,p) basis set. The optimized structure was determined by evaluating torsional scans about free rotation bonds. Structure parameters, harmonic vibrational frequencies, potential energy distribution(PED), and infrared and Raman intensities were computed. The computational results from the DFT approach, such asFT-IR, FT-Raman, and UV-Visible spectra, were compared with the experimental results and found good agreement. Observed and calculated frequencies agreed with an rms error of 8.42, 6.60, and 6.95 cm-1 for FMB, CMB, and BMB, respectively. Unambiguous vibrational assignments were made for all fundamentals using PED and eigenvectors. The electronic HOMO-LUMO, H-bonding, and strong conjugative interactions across different molecular entities are discussed using experimental and simulated Ultraviolet-Visible spectra. The title molecules' molecular properties such as dipole moment, mean polarizability, and first-order hyperpolarizability, were calculated to study their non-linear optical (NLO) behavior. The chemical reactivity descriptors and mapped electrostatic surface potential (MESP) were also evaluated. Natural bond orbital (NBO) analysis was used to examine the stability of molecules resulting from hyperconjugative interactions and charge delocalization.

Keywords: ftir/raman spectra, DFT, NLO, homo-lumo, NBO, halogenated benzoic acids

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Authors: Seden Demirtaş, Feyza Tantekin Erden

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The importance of research in early childhood education is growing all around the world. This study aims to investigate research trends in graduate theses written in Turkey in the area of early childhood education. Descriptive, contextual and methodological aspects of graduate theses were analyzed to investigate the trends. A sample of the study consisted of 1000 graduate theses (n= 1000) including both MS theses and Ph.D. dissertations. Theses and dissertations were obtained from the thesis database of Council of Higher Education (CoHE). An investigation form was developed by the researcher to analyze graduate theses. The investigation forms validated by expert opinion from early childhood education department. To enhance the reliability of the investigation form, inter-coder agreement was measured by Cohen’s Kappa value (.86). Data were gathered via using the investigation form, and content analysis method was used to analyze the data. Results of the analysis were presented by descriptive statistics and frequency tables. Analysis of the study is on-going and preliminary results of the study show that master theses related to early childhood education have started to be written in 1986, and the number of the theses has increased gradually. In most of the studies, sample group consisted of children especially in between 5-6 age group. Child development, activities (applied in daily curriculum of preschools) and teaching methods are the mostly examined concepts in graduate theses. Qualitative and quantitative research methods were referred equally by researchers in these theses.

Keywords: content analysis, early childhood education, graduate thesis, research trends

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Authors: A. Nicknam, N. Eftekhari, A. Mazarei, M. Ganjvar

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This article presents an alternative collapse capacity intensity measure in the three elements form which is influenced by the spectral ordinates at periods longer than that of the first mode period at near and far source sites. A parameter, denoted by β, is defined by which the spectral ordinate effects, up to the effective period (2T_1), on the intensity measure are taken into account. The methodology permits to meet the hazard-levelled target extreme event in the probabilistic and deterministic forms. A MATLAB code is developed involving OpenSees to calculate the collapse capacities of the 8 archetype RC structures having 2 to 20 stories for regression process. The incremental dynamic analysis (IDA) method is used to calculate the structure’s collapse values accounting for the element stiffness and strength deterioration. The general near field set presented by FEMA is used in a series of performing nonlinear analyses. 8 linear relationships are developed for the 8structutres leading to the correlation coefficient up to 0.93. A collapse capacity near field prediction equation is developed taking into account the results of regression processes obtained from the 8 structures. The proposed prediction equation is validated against a set of actual near field records leading to a good agreement. Implementation of the proposed equation to the four archetype RC structures demonstrated different collapse capacities at near field site compared to those of FEMA. The reasons of differences are believed to be due to accounting for the spectral shape effects.

Keywords: collapse capacity, fragility analysis, spectral shape effects, IDA method

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Authors: Azher Jameel, Ghulam Ashraf Harmain

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In the recent years, the enriched techniques like the extended finite element method, the element free Galerkin method, and the Coupled finite element-element free Galerkin method have found wide application in modeling different types of discontinuities produced by cracks, contact surfaces, and bi-material interfaces. The extended finite element method faces severe mesh distortion issues while modeling large deformation problems. The element free Galerkin method does not have mesh distortion issues, but it is computationally more demanding than the finite element method. The coupled FE-EFGM proves to be an efficient numerical tool for modeling large deformation problems as it exploits the advantages of both FEM and EFGM. The present paper employs the coupled FE-EFGM to model large elastoplastic deformations in bi-material engineering components. The large deformation occurring in the domain has been modeled by using the total Lagrangian approach. The non-linear elastoplastic behavior of the material has been represented by the Ramberg-Osgood model. The elastic predictor-plastic corrector algorithms are used for the evaluation stresses during large deformation. Finally, several numerical problems are solved by the coupled FE-EFGM to illustrate its applicability, efficiency and accuracy in modeling large elastoplastic deformations in bi-material samples. The results obtained by the proposed technique are compared with the results obtained by XFEM and EFGM. A remarkable agreement was observed between the results obtained by the three techniques.

Keywords: XFEM, EFGM, coupled FE-EFGM, level sets, large deformation

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Authors: Ameer A. Jebur, William Atherton, Rafid M. Alkhaddar, Edward Loffill

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Understanding the behaviour of the piles under the action of the independent lateral loads and the precise prediction of the capacity of piles subjected to different lateral loads are vital topics in foundation design and analysis. Moreover, the laterally loaded behaviour of deep foundations penetrated in cohesive and non-cohesive soils is basically analysed by the Winkler Model (beam on elastic foundation), in which the interaction between the pile embedded depth and contacted soil is simulated by nonlinear p–y curves. The presence of many approaches to interpret the behaviour of soil-pile interaction has resulted in numerous outputs and indicates that no general approach has yet been adopted. The current study presents the result of numerical modelling of the behaviour of steel tubular piles (25.4mm) outside diameter with various embedment depth-to-diameter ratios (L/d) embedded in a sand calibrated chamber of known relative density. The study revealed that the shear strength parameters of the sand specimens and the (L/d) ratios are the most significant factor influencing the response of the pile and its capacity while taking into consideration the complex interaction between the pile and soil. Good agreement has been achieved when comparing the application of this modelling approach with experimental physical modelling carried out by another researcher.

Keywords: deep foundations, slenderness ratio, soil-pile interaction, winkler model (beam on elastic foundation), non-cohesive soil

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Authors: L. Achab, F. Iachachene

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In microvessels, red blood cells (RBCs) exhibit a tendency to migrate towards the vessel center, establishing a core-annular flow pattern. The core region, marked by a high concentration of RBCs, is governed by significantly non-Newtonian viscosity. Conversely, the annular layer, composed of cell-free plasma, is characterized by Newtonian low viscosity. This property enables the plasma layer to act as a lubricant for the vessel walls, efficiently reducing resistance to the movement of blood cells. In this study, we investigate the factors influencing blood flow in microvessels and the thickness of the annular plasma layer using a non-miscible fluids approach in a 2D axisymmetric geometry. The governing equations of an incompressible unsteady flow are solved numerically through the Volume of Fluid (VOF) method to track the interface between the two immiscible fluids. To model blood viscosity in the core region, we adopt the Quemada constitutive law which is accurately captures the shear-thinning blood rheology over a wide range of shear rates. Our results are then compared to an established theoretical approach under identical flow conditions, particularly concerning the radial velocity profile and the thickness of the annular plasma layer. The simulation findings for low Reynolds numbers, demonstrate a notable agreement with the theoretical solution, emphasizing the pivotal role of blood’s rheological properties in the core region in determining the thickness of the annular plasma layer.

Keywords: core-annular flows, microvessels, Quemada model, plasma layer thickness, volume of fluid method

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Authors: Khalid Hussein, Waleed Abdalati, Pakorn Petchprayoon, Khaula Alkaabi

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In this study, we integrated ASTER thermal data with an area-based spatial insolation model to identify and delineate geothermally active areas in Yellowstone National Park (YNP). Two pairs of L1B ASTER day- and nighttime scenes were used to calculate land surface temperature. We employed the Emissivity Normalization Algorithm which separates temperature from emissivity to calculate surface temperature. We calculated the incoming solar radiation for the area covered by each of the four ASTER scenes using an insolation model and used this information to compute temperature due to solar radiation. We then identified the statistical thermal anomalies using land surface temperature and the residuals calculated from modeled temperatures and ASTER-derived surface temperatures. Areas that had temperatures or temperature residuals greater than 2σ and between 1σ and 2σ were considered ASTER-modeled thermal anomalies. The areas identified as thermal anomalies were in strong agreement with the thermal areas obtained from the YNP GIS database. Also the YNP hot springs and geysers were located within areas identified as anomalous thermal areas. The consistency between our results and known geothermally active areas indicate that thermal remote sensing data, integrated with a spatial-based insolation model, provides an effective means for identifying and locating areas of geothermal activities over large areas and rough terrain.

Keywords: thermal remote sensing, insolation model, land surface temperature, geothermal anomalies

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Authors: Kristopher A. Pruitt, Justin M. Hill

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The purpose of this research is to determine the pacing and nutrition strategies which minimize completion time and carbohydrate intake for athletes competing in ultramarathon races. The model formulation consists of a two-phase optimization. The first-phase mixed-integer nonlinear program (MINLP) determines the minimum completion time subject to the altitude, terrain, and distance of the race, as well as the mass and cardiovascular fitness of the athlete. The second-phase MINLP determines the minimum total carbohydrate intake required for the athlete to achieve the completion time prescribed by the first phase, subject to the flow of carbohydrates through the stomach, liver, and muscles. Consequently, the second phase model provides the optimal pacing and nutrition strategies for a particular athlete for each kilometer of a particular race. Validation of the model results over a wide range of athlete parameters against completion times for real competitive events suggests strong agreement. Additionally, the kilometer-by-kilometer pacing and nutrition strategies, the model prescribes for a particular athlete suggest unconventional approaches could result in lower completion times. Thus, the MINLP provides prescriptive guidance that athletes can leverage when developing pacing and nutrition strategies prior to competing in ultramarathon races. Given the highly-variable topographical characteristics common to many ultramarathon courses and the potential inexperience of many athletes with such courses, the model provides valuable insight to competitors who might otherwise fail to complete the event due to exhaustion or carbohydrate depletion.

Keywords: nutrition, optimization, pacing, ultramarathons

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Authors: D. Jayalakshmi, S. S. Bhosale

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This paper, in its first part, presents the state-of-the-art literature of design approaches for geosynthetic reinforced unpaved roads. The literature starting since 1970 and the critical appraisal of flexible pavement design by Giroud and Han (2004) and Jonathan Fannin (2006) is presented. The design example is illustrated for Indian conditions. The example emphasizes the results computed by Giroud and Han's (2004) design method with the Indian road congress guidelines by IRC SP 72 -2015. The input data considered are related to the subgrade soil condition of Maharashtra State in India. The unified soil classification of the subgrade soil is inorganic clay with high plasticity (CH), which is expansive with a California bearing ratio (CBR) of 2% to 3%. The example exhibits the unreinforced case and geotextile as reinforcement by varying the rut depth from 25 mm to 100 mm. The present result reveals the base thickness for the unreinforced case from the IRC design catalogs is in good agreement with Giroud and Han (2004) approach for a range of 75 mm to 100 mm rut depth. Since Giroud and Han (2004) method is applicable for both reinforced and unreinforced cases, for the same data with appropriate Nc factor, for the same rut depth, the base thickness for the reinforced case has arrived for the Indian condition. From this trial, for the CBR of 2%, the base thickness reduction due to geotextile inclusion is 35%. For the CBR range of 2% to 5% with different stiffness in geosynthetics, the reduction in base course thickness will be evaluated, and the validation will be executed by the full-scale accelerated pavement testing set up at the College of Engineering Pune (COE), India.

Keywords: base thickness, design approach, equation, full scale accelerated pavement set up, Indian condition

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Authors: Jaejun Jong

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Fake news has recently become a serious international problem. Therefore, researchers and policymakers worldwide have sought to understand fake news and develop strategies to combat it. This study consists of two primary parts: (1) a literature review of how surveys were used to understand fake news and identify problems caused by fake news, and (2) a discussion of how surveys were used to fight back against fake news in educational settings. This second section specifically analyzes surveys used to evaluate a South Korean elementary school program designed to improve students’ metacognition and critical thinking. This section seeks to identify potential problems that may occur in the elementary school setting. The literature review shows that surveys can help people to understand fake news based on its traits rather than its definition due to the lack of agreement on the definition of fake news. The literature review also shows that people are not good at identifying fake news or evaluating their own ability to identify fake news; indeed, they are more likely to share information that aligns with their previous beliefs. In addition, the elementary school survey data shows that there may be substantial errors in the program evaluation process, likely caused by processing errors or the survey procedure, though the exact cause is not specified. Such a significant error in evaluating the effects of the educational program prevents teachers from making proper decisions and accurately evaluating the program. Therefore, identifying the source of such errors would improve the overall quality of education, which would benefit both teachers and students.

Keywords: critical thinking, elementary education, program evaluation, survey

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Authors: D. Mehdizadeh, M. Rahimian, M. Eskandari-Ghadi

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This article is concerned with the determination of the static interaction of a vertically loaded rigid circular disc embedded at the interface of a horizontal layer sandwiched in between two different transversely isotropic half-spaces called as tri-material full-space. The axes of symmetry of different regions are assumed to be normal to the horizontal interfaces and parallel to the movement direction. With the use of a potential function method, and by implementing Hankel integral transforms in the radial direction, the government partial differential equation for the solely scalar potential function is transformed to an ordinary 4th order differential equation, and the mixed boundary conditions are transformed into a pair of integral equations called dual integral equations, which can be reduced to a Fredholm integral equation of the second kind, which is solved analytically. Then, the displacements and stresses are given in the form of improper line integrals, which is due to inverse Hankel integral transforms. It is shown that the present solutions are in exact agreement with the existing solutions for a homogeneous full-space with transversely isotropic material. To confirm the accuracy of the numerical evaluation of the integrals involved, the numerical results are compared with the solutions exists for the homogeneous full-space. Then, some different cases with different degrees of material anisotropy are compared to portray the effect of degree of anisotropy.

Keywords: transversely isotropic, rigid disc, elasticity, dual integral equations, tri-material full-space

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Authors: Mehrnaz Aminitabar, Moghan Amirhosseinian, Morteza Elsa

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Bioactive glasses (BGs) are a group of surface-reactive biomaterials used in clinical applications as implants or filler materials in the human body to repair and replace diseased or damaged bone. Sol-gel technique was employed to prepare a SiO₂-CaO-P₂O₅ glass with nominal composition of 58S BG with the addition of Sr and Li modifiers which imparts special properties to the BG. The effect of simultaneous addition of Sr and Li on bioactivity and biocompatibility, proliferation, alkaline phosphatase (ALP) activity of osteoblast cell line MC3T3-E1 and antibacterial property against methicillin-resistant Staphylococcus aureus (MRSA) bacteria were examined. BGs were characterized by X-ray diffraction, Fourier transform infrared spectroscopy, scanning electron microscopy before and after soaking the samples in the simulated body fluid (SBF) for different time intervals to characterize the formation of hydroxyapatite (HA) formed on the surface of BGs. Structural characterization indicated that the simultaneous presence of 5% Sr and 5% Li in 58S-BG composition not only did not retard HA formation because of opposite effect of Sr and Li of the dissolution of BG in the SBF but also, stimulated the differentiation and proliferation of MC3T3-E1s. Moreover, the presence of Sr and Li on dissolution of the ions resulted in an increase in the mean number of DAPI-labeled nuclei which was in good agreement with live/dead assay. The result of antibacterial tests revealed that Sr and Li-substituted 58S BG exhibited a potential antibacterial effect against MRSA bacteria. Because of optimal proliferation and ALP activity of MC3T3-E1cells, proper bioactivity and high antibacterial potential against MRSA, BG-5/5 is suggested as a multifunctional candidate for bone tissue engineering.

Keywords: antibacterial activity, bioactive glass, sol-gel, strontium

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Authors: T. Nozu, K. Hibi, T. Nishiie

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This paper discusses the applicability of the numerical model for a damage prediction method of the accidental hydrogen explosion occurring in a hydrogen facility. The numerical model was based on an unstructured finite volume method (FVM) code “NuFD/FrontFlowRed”. For simulating unsteady turbulent combustion of leaked hydrogen gas, a combination of Large Eddy Simulation (LES) and a combustion model were used. The combustion model was based on a two scalar flamelet approach, where a G-equation model and a conserved scalar model expressed a propagation of premixed flame surface and a diffusion combustion process, respectively. For validation of this numerical model, we have simulated the previous two types of hydrogen explosion tests. One is open-space explosion test, and the source was a prismatic 5.27 m3 volume with 30% of hydrogen-air mixture. A reinforced concrete wall was set 4 m away from the front surface of the source. The source was ignited at the bottom center by a spark. The other is vented enclosure explosion test, and the chamber was 4.6 m × 4.6 m × 3.0 m with a vent opening on one side. Vent area of 5.4 m2 was used. Test was performed with ignition at the center of the wall opposite the vent. Hydrogen-air mixtures with hydrogen concentrations close to 18% vol. were used in the tests. The results from the numerical simulations are compared with the previous experimental data for the accuracy of the numerical model, and we have verified that the simulated overpressures and flame time-of-arrival data were in good agreement with the results of the previous two explosion tests.

Keywords: deflagration, large eddy simulation, turbulent combustion, vented enclosure

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Authors: Jesica López, Deniz Koca, Asaf Tzachor

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In 2016 the historic peace accord between the Colombian government and the Revolutionary Armed Forces of Colombia (FARC) had no strong mechanism for managing changes to land use and the environment. Since the end of a 60-year conflict in Colombia, large areas of forest in the Amazon region have been rapidly converted to agricultural uses, most recently by cattle ranching. This suggests that the peace agreement presents a threat to the conservation of the country's rainforest. We analyze the effects of cattle ranching as a driver and accelerator of deforestation from a systemic perspective, focusing on two key leverage points the legal and illegal activities involved in the cattle ranching practices. We map and understand the inherent dynamic complexity of deforestation, including factors such as land policy instruments, national strategy to tackle deforestation, land use nexus with Amazonian food systems, and loss of biodiversity. Our results show that deforestation inside Colombian Protected Areas (PAs) in the Amazon region and the surrounding buffer areas has accelerated with the onset of peace. By using a systems analysis approach, we contextualized the competition of land between cattle ranching and the need to protect tropical forests and their biodiversity loss. We elaborate on future recommendations for land use management decisions making suggest the inclusion of an Amazonian food system, interconnecting and visualizing the synergies between sustainable development goals, climate action (SDG 13) and life on land (SDG 15).

Keywords: tropical rainforest, deforestation, sustainable land use, food security, Colombian Amazon

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Authors: Marissa C. Esperal

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

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

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Authors: Khaled Bahgat

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

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

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Authors: Nicolò Vaiana, Giorgio Serino

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

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

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Authors: Aakash Chhunchha, Assma Begum

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

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

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Authors: Tej Varma Y, Debi D. Pant

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

Keywords: photophysics, chain length, ntaB, micelles

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Authors: Chayanoot Sangwichien, Taweesak Reungpeerakul, Kyaw Thu

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

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

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Authors: Mark-Adam Kellerman

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

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

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Authors: Violina Angelova, Stefan Krustev

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

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

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

Abstract:

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

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

Procedia PDF Downloads 375