Search results for: displacement per atom

Authors: Ekpekpo Arthur

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Thin films can either be conductive or dielectric (non-conductive). It is formed through atom/molecules state or formed after decomposing the materials into atomic/molecular scale by physical or chemical processes. In this study, thin films of Lead Sulphide were deposited on glass substrate prepared from lead acetate and thiourea solution using chemical bath deposition (CBD). The glass slides were subjected to the pretreatment by soaking them in a solution of 50% sulphuric acid and 50% nitric acid. Lead sulphide was deposited at different parameters such as deposition time and temperature. The optical properties of the thin films were determined from spectroscopy measurements of absorbance and reflectance. Optical studies show that the band gap of lead sulphide ranges between 0.41 eV to 300K.

Keywords: lead sulphide, spectroscopy, absorbance, reflectance

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Authors: Luis Prada, Jose Gomez, Arlex Chaves, Julio Pedraza

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Polymeric liquids have been used in the oil industry, especially at enhanced oil recovery (EOR). From the rheological point of view, polymers have the particularity of being viscoelastic liquids. One of the most common and useful models to describe that behavior is the Upper Convected Maxwell model (UCM). The main characteristic of the polymer used in EOR process is the increase in viscosity which pushes the oil outside of the reservoir. The elasticity could contribute in the drag of the oil that stays in the reservoir. Studying the elastic effect on the oil drop at the pore scale, bring an explanation if the addition of elastic force could mobilize the oil. This research explores if the contraction and expansion of the polymer in the pore scale may increase the elastic behavior of this kind of fluid. For that reason, this work simplified the pore geometry and build two simple geometries with micrometer lengths. Using source terms with the user define a function this work introduces the UCM model in the ANSYS fluent simulator with the purpose of evaluating the elastic effect of the polymer in a contraction and expansion geometry. Also, using the Eulerian multiphase model, this research considers the possibility that extra elastic force will show a deformation effect on the oil; for that reason, this work considers an oil drop on the upper wall of the geometry. Finally, all the simulations exhibit that at the pore scale conditions exist extra vortices at UCM model but is not possible to deform the oil completely and push it outside of the restrictions, also this research find the conditions for the oil displacement.

Keywords: ANSYS fluent, interfacial fluids mechanics, polymers, pore scale, viscoelasticity

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Authors: Amit S. Chauhan, S. Mandal

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The structural response of shear walls subjected to various types of loads is difficult to predict precisely. They are incorporated in buildings to resist lateral forces and support the gravity loads. The steel plate shear walls (SPSWs) are used as lateral load resisting systems for buildings and acts as an alternative to reinforced concrete shear walls (RCSWs). This paper compares the behavior of SPSW with the RCSW incorporated in a building frame having G+6 storey, located in Zone III, using the technique of Equivalent Static Method (ESM) as per Indian Standard Criteria For Earthquake Resistant Design of Structures IS 1893:2002. This paper intends to evaluate several parameters such as lateral displacement at tip, inter-storey drift, weight of steel and volume of concrete with the alteration of the shear wall with respect to different types viz., SPSW and RCSW. The strip model employed in this study is a widely accepted analytical tool for SPSW analysis. SPSW can be modelled as truss members by using a series of diagonal tension strips positioned at 45-degree angles. In this paper, by replacing the SPSWs with the tension strips, the G+6 building has been analyzed using STAAD.Pro V8i. Based on the present study, it can be concluded that structure with SPSWs is much better then structure with RCSWs.

Keywords: equivalent static method, inter-storey drift, lateral displacement, Steel plate shear wall, strip model

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Authors: Javier Varillas, Jorge Alcalá

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We investigate dislocation avalanche phenomena in face-centered cubic (FCC) and body-centered cubic (BCC) crystals using massive, large-scale molecular dynamics (MD) simulations. The analysis is focused on the intermittent development of dense dislocation arrangements subjected to uniaxial tensile straining under displacement control. We employ a novel computational scheme that allows us to inject an entangled dislocation structure in periodic MD domains. We assess the emission of plastic bursts (or dislocation avalanches) in terms of the sharp stress drops detected in the stress-strain curve. The plastic activity corresponds to the sporadic operation of specific dislocation glide processes exhibiting quiescent periods between successive avalanche events. We find that the plastic intermittences in our simulations do not overlap in time under sufficiently low strain rates as dissipation operates faster than driving, where the dense dislocation networks evolve through the emission of dislocation avalanche events whose carried slip adheres to self-organized power-law distributions. These findings enable the extension of the slip distributions obtained from strict displacement-controlled micropillar compression experiments towards smaller values of slip size. Our results furnish further understanding upon the development of entangled dislocation networks in metal plasticity, including specific mechanisms of dislocation propagation and annihilation, along with the evolution of specific dislocation populations through dislocation density analyses.

Keywords: dislocations, intermittent plasticity, molecular dynamics, slip distributions

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Authors: Nor Hidayah Reduwan, Jira Chindasombatjaroen, Suchaya Pornprasersuk-Damrongsri, Sopee Pomsawat

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INTRODUCTION: Odontogenic keratocyst (OKC) remain as a controversial pathologic entity under the scrutiny of many researchers and maxillofacial surgeons alike. The high recurrence rate and relatively aggressive nature of this lesion demand a meticulous analysis of the radiographic characteristic of OKC leading to the formulation of an accurate diagnosis. OBJECTIVE: This study aims to determine the radiographic characteristic of odontogenic keratocyst (OKC) using conventional radiographs and cone beam computed tomography (CBCT) images. MATERIALS AND METHODS: Patients histopathologically diagnosed as OKC from 2003 to 2016 by Oral and Maxillofacial Pathology Department were retrospectively reviewed. Radiographs of these cases from the archives of the Department of Oral and Maxillofacial Radiology, Faculty of Dentistry Mahidol University were retrieved. Assessment of the location, shape, border, cortication, locularity, the relationship of lesion to embedded tooth, displacement of adjacent tooth, root resorption and bony expansion of the lesion were conducted. RESULTS: Radiographs of 91 patients (44 males, 47 females) with the mean age of 31 years old (10 to 84 years) were analyzed. Among all patients, 5 cases were syndromic patients. Hence, a total of 103 OKCs were studied. The most common location was at the ramus of mandible (32%) followed by posterior maxilla (29%). Most cases presented as a well-defined unilocular radiolucency with smooth and corticated border. The lesion was in associated with embedded tooth in 48 lesions (47%). Eighty five percent of embedded tooth are impacted 3rd molar. Thirty-seven percentage of embedded tooth were entirely encapsulated in the lesion. The lesion attached to the embedded tooth at the cementoenamel junction (CEJ) in 40% and extended to part of root in 23% of cases. Teeth displacement and root resorption were found in 29% and 6% of cases, respectively. Bony expansion in bucco-lingual dimension was seen in 63% of cases. CONCLUSION: OKCs were predominant in the posterior region of the mandible with radiographic features of a well-defined, unilocular radiolucency with smooth and corticated margin. The lesions might relate to an embedded tooth by surrounding an entire tooth, attached to the CEJ level or extending to part of root. Bony expansion could be found but teeth displacement and root resorption were not common. These features might help in giving the differential diagnosis.

Keywords: cone beam computed tomography, imaging dentistry, odontogenic keratocyst, radiographic features

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Authors: Sahil Imtiyaz

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One of the biggest challenges has emerged from the ever-expanding, dynamic, and instantaneously changing space-Big Data; and to find a data point and inherit wisdom to this space is a hard task. In this paper, we reduce the space of big data in Hamiltonian formalism that is in concordance with Ising Model. For this formulation, we simulate the system using dye laser in FORTRAN and analyse the dynamics of the data point in energy well of rhodium atom. After mapping the photon intensity and pulse width with energy and potential we concluded that as we increase the energy there is also increase in probability of tunnelling up to some point and then it starts decreasing and then shows a randomizing behaviour. It is due to decoherence with the environment and hence there is a loss of ‘quantumness’. This interprets the efficiency parameter and the extent of quantum evolution. The results are strongly encouraging in favour of the use of ‘Topological Property’ as a source of information instead of the qubit.

Keywords: big data, optimization, quantum evolution, hamiltonian, dye laser, fermionic computations

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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: Tawanda Mushiri, Charles Mbohwa

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When an external load is applied to one of its ends, a pipe’s bends cross section tends to deform significantly both in and out of its end plane. This shell type behaviour characteristic of pipe bends and mainly due to their curves geometry accounts for their greater flexibility. This added flexibility is also accompanied by stressed and strains that are much higher than those present in a straight pipe. The primary goal of this research is to study the elastic-plastic behaviour of pipe bends under out of plane moment loading. It is also required to study the effects of changing the value of the pipe bend factor and the value of the internal pressure on that behaviour and to determine the value of the limit moments in each case. The results of these analyses are presented in the form of load deflection plots for each load case belonging to each model. From the load deflection curves, the limit moments of each case are obtained. The limit loads are then compared to those computed using some of the analytical and empirical equation available in the literature. The effects of modelling parameters are also studied. The results obtained from small displacement and large displacement analyses are compared and the effects of using a strain hardened material model are also investigated. To better understand the behaviour of pipe elbows under out of plane bending and internal pressure, it was deemed important to know how the cross section deforms and to study the distribution of stresses that cause it to deform in a particular manner. An elbow with pipe bend factor h=0.1 to h=1 is considered and the results of the detailed analysis are thereof examined.

Keywords: elasto-plastic, finite element analysis, pipe bends, simulation

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Authors: Diyar Yousif Ali

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Braced frames, besides other structural systems, such as shear walls or moment resisting frames, have been a valuable and effective technique to increase structures against seismic loads. In wind or seismic excitations, diagonal members react as truss web elements which would afford tension or compression stresses. This study proposes to consider the effect of bracing diagonal configuration on values of base shear and displacement of building. Two models were created, and nonlinear pushover analysis was implemented. Results show that bracing members enhance the lateral load performance of the Concentric Braced Frame (CBF) considerably. The purpose of this article is to study the nonlinear response of reinforced concrete structures which contain hollow pipe steel braces as the major structural elements against earthquake loads. A five-storey reinforced concrete structure was selected in this study; two different reinforced concrete frames were considered. The first system was an un-braced frame, while the last one was a braced frame with diagonal bracing. Analytical modelings of the bare frame and braced frame were realized by means of SAP 2000. The performances of all structures were evaluated using nonlinear static analyses. From these analyses, the base shear and displacements were compared. Results are plotted in diagrams and discussed extensively, and the results of the analyses showed that the braced frame was seemed to capable of more lateral load carrying and had a high value for stiffness and lower roof displacement in comparison with the bare frame.

Keywords: reinforced concrete structures, pushover analysis, base shear, steel bracing

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Authors: Totsaporn Suwannaruang, Kitirote Wantala

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The purposes of this research were to synthesize titanium dioxide photocatalyst doped with nitrogen (N-doped TiO₂) by hydrothermal method and to test the photocatalytic degradation of paraquat under UV and visible light illumination. The effect of calcination treatment temperature on their physical and chemical properties and photocatalytic efficiencies were also investigated. The characterizations of calcined N-doped TiO₂ photocatalysts such as specific surface area, textural properties, bandgap energy, surface morphology, crystallinity, phase structure, elements and state of charges were investigated by Brunauer, Emmett, Teller (BET) and Barrett, Joyner, Halenda (BJH) equations, UV-Visible diffuse reflectance spectroscopy (UV-Vis-DRS) by using the Kubelka-Munk theory, Wide-angle X-ray scattering (WAXS), Focussed ion beam scanning electron microscopy (FIB-SEM), X-ray photoelectron spectroscopy (XPS) and X-ray absorption spectroscopy (XAS), respectively. The results showed that the effect of calcination temperature was significant on surface morphology, crystallinity, specific surface area, pore size diameter, bandgap energy and nitrogen content level, but insignificant on phase structure and oxidation state of titanium (Ti) atom. The N-doped TiO₂ samples illustrated only anatase crystalline phase due to nitrogen dopant in TiO₂ restrained the phase transformation from anatase to rutile. The samples presented the nanorice-like morphology. The expansion on the particle was found at 650 and 700°C of calcination temperature, resulting in increased pore size diameter. The bandgap energy was determined by Kubelka-Munk theory to be in the range 3.07-3.18 eV, which appeared slightly lower than anatase standard (3.20 eV), resulting in the nitrogen dopant could modify the optical absorption edge of TiO₂ from UV to visible light region. The nitrogen content was observed at 100, 300 and 400°C only. Also, the nitrogen element disappeared at 500°C onwards. The nitrogen (N) atom can be incorporated in TiO₂ structure with the interstitial site. The uncalcined (100°C) sample displayed the highest percent paraquat degradation under UV and visible light irradiation due to this sample revealed both the highest specific surface area and nitrogen content level. Moreover, percent paraquat removal significantly decreased with increasing calcination treatment temperature. The nitrogen content level in TiO₂ accelerated the rate of reaction with combining the effect of the specific surface area that generated the electrons and holes during illuminated with light. Therefore, the specific surface area and nitrogen content level demonstrated the important roles in the photocatalytic activity of paraquat under UV and visible light illumination.

Keywords: restraining phase transformation, interstitial site, chemical charge state, photocatalysis, paraquat degradation

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Authors: Yu-Hsi Huang, Ying-Der Tsai

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

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

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Authors: Saman Hajmohamadi, Sohrab Hajmohamadi

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The objectives of this experiment were to investigate the application of new ligands including different atoms and evaluation of their nucleophile effects against various metals. Chemistry researchers are really interested in this field. From among various ligands, there are some ligands with different coordinating ligands as well. There are great number of intermediate complexes and major elements of organic compositions with various atoms. There is a regular adding of new compositions. Complexes are the most important chemical combinations with various catalysts and biological, medicinal and other applications. Those complexes with ligands including different atom givers are really important and their synthesis could solve most of chemical problems. Supplying of new ligands is an important and key part of coordination chemistry which may cause some varieties and different properties in complexes with equal central nucleus. As a result, this research has evaluated new ligands including different coordination atoms, such as oxygen, nitrogen etc. along with their behavior against various metals like copper, nickel, iron etc.

Keywords: ligands, nucleophile, iron, cobalt, copper

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Authors: Igor V. Kuzminov

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According to its content, the proposed article is a collection of articles with comments and additions. All articles, in one way or another, have a connection with the Second Law of Thermodynamics. The content of the articles is given in a concise form. The articles were published in different journals at different times. Main topics are presented: gravity, biography of the Earth, physics of global warming-cooling cycles, multiverse. The articles are based on the laws of classical physics. Along the way, it should be noted that the Second Law of thermodynamics can be formulated as the Law of Matter Cooling. As it cools down, the processes of condensation, separation, and changes in the aggregate states of matter occur. In accordance with these changes, a picture of the world is being formed. Also, the main driving force of these processes is the inverse temperature dependence of the forces of gravity. As matter cools, the forces of gravity increase. The actions of these phenomena in the compartment form a picture of the world.

Keywords: gravitational forces, cooling of matter, inverse temperature dependence of gravitational forces, planetary model of the atom

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Authors: M. Abdoul-Hakim, a. Zeroual, H. Garmes

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In a route for the preparation of 1,4-benzoxazepine fused to benzimidazole, the use of 2-(2-methoxyphenyl)-benzimidazole or styrene-derived N-tosylaziridine does not give the desired products. On this basis, we theoretically studied this reaction using DFT at the B3LYP/6-31+G(d) level. The analysis of the results shows a preferential nucleophilic attack of 2-(2-fluorophenyl)-benzimidazole on the terminal carbon atom of the Alkylepoxides and on the substituted carbon of N-tosylaziridine. Taking into account the solvent effect (DMF) makes the reactions spontaneous for the opening of epoxides and N-tosylaziridine and disfavors the intramolecularnucleophilic aromatic substitution reaction step of the products of the attack of 2-(2-methoxyphenyl)benzimidazole on an epoxide and those of the opening of N-tosylaziridine, which is consistent with the experiment.

Keywords: alkylepoxides, 4-benzoxazepine fused to benzimidazole imine, benzonitrile N-oxide, DFT, intramolecular nucleophilic aromatic substitution, N-tosyl aziridine

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Authors: Zhipeng Feng, Huanhuan Qi, Pingchuan Shen, Fenggang Zang, Yixiong Zhang

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Numerical simulations of vortex-induced vibration of a three-dimensional flexible tube under uniform turbulent flow are calculated when Reynolds number is 1.35×10⁴. In order to achieve the vortex-induced vibration, the three-dimensional unsteady, viscous, incompressible Navier-Stokes equation and LES turbulence model are solved with the finite volume approach, the tube is discretized according to the finite element theory, and its dynamic equilibrium equations are solved by the Newmark method. The fluid-tube interaction is realized by utilizing the diffusion-based smooth dynamic mesh method. Considering the vortex-induced vibration system, the variety trends of lift coefficient, drag coefficient, displacement, vertex shedding frequency, phase difference angle of tube are analyzed under different frequency ratios. The nonlinear phenomena of locked-in, phase-switch are captured successfully. Meanwhile, the limit cycle and bifurcation of lift coefficient and displacement are analyzed by using trajectory, phase portrait, and Poincaré sections. The results reveal that: when drag coefficient reaches its minimum value, the transverse amplitude reaches its maximum, and the “lock-in” begins simultaneously. In the range of lock-in, amplitude decreases gradually with increasing of frequency ratio. When lift coefficient reaches its minimum value, the phase difference undergoes a suddenly change from the “out-of-phase” to the “in-phase” mode.

Keywords: vortex induced vibration, limit cycle, LES, CFD, FEM

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Authors: Sangil Han, In Su Kim

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Transition-metal-catalyzed C–H bond activation and its subsequent functionalization has been one of the most attractive topics in organic synthesis because of its remarkable potential for atom economy and environmental sustainability. In this addition, a variety of C(sp2)–H functionalization has been developed under metal catalysis in the past decade. Recently, much attention has been moved towards the C(sp3)–H functionalization events, which continue to be a challenging issue. In this area, directing group assisted sp3 C–H functionalization has been explored by use of amides, carboxylic acids, oximes, N-heterocycles, and etc. In particular, 8-methylquinolines have been found as good substrates for sp3 C–H functionalization due to its ability to form cyclometalated complexes. Succinimides have been recognized as privileged structural cores found in a number of bioactive natural products, pharmaceuticals, and functional materials. Furthermore, the reduced derivatives such as pyrrolidines and γ-lactams have been also found in a large number of pharmaceutical relevant molecules, thus making them one of the most important and promising compounds. We herein describe the first C(sp3)–H activation of 8-methylquinolines and subsequent functionalization with maleimides to afford various succinimide derivatives.

Keywords: C(sp3)–H activation, 8-methylquinolines, maleimides, succinimides

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Authors: Mustapha A. Tijjani, Fanna I. Abdulrahman, Irfan Z. Khan, Umar K. Sandabe, Cong Li

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Air dried sample V. doniana after collection and identification was extracted with ethanol and further partition with chloroform, ethyl acetate and n-butanol. Ethanolic extract (11.9g) was fractionated on a silica gel accelerated column chromatography using solvents such as n-hexane, ethyl acetate and methanol. Each eluent fractions (150ml aliquots) were collected and monitored with thin layer chromatography. Fractions with similar Rf values from same solvents system were pooled together. Phytochemical test of all the fractions were performed using standard procedure. Complete elution yielded 48 fractions (150ml/fraction) which were pooled to 24 fractions base on the Rf values. It was further recombined and 12 fractions were obtained on the basis on Rf values and coded Vd1 to Vd12 fractions. Vd8 was further eluted with ethylacetate and methanol and gave fourteen sub fractions Vd8-a, -Vd8-m. Fraction Vd8-a (56mg) gave a white crystal compound coded V1. It was further checked on TLC and observed under ultraviolet lamp and was found to give a single spot. The Rf values were calculated to be 0.433. The melting point was determined using Gallenkamp capillary melting point apparatus and found to be 241-243°C uncorrected. Characterization of the isolated compound coded V1 was done using FT-infra-red spectroscopy, HNMR, 13CNMR(1and 2D) and HRESI-MS. The IR spectrum of compound V1 shows prominent peaks that corresponds to OHstr (3365cm-1) and C=0 (1652cm-1) etc. This spectrum suggests that among the functional moiety in compound V1 are the carbonyl and hydroxyl group. The 1H NMR (400 MHz) spectrum of compound V1 in DMSO-d6 displayed five singlet signals at δ 0.72 (3H, s, H-18), 0.79 (3H, s, H-19), 1.03 (3H, s, H-21), 1.04 (3H, s, H-26), 1.06 (3H, s, H-27) each integrating for three protons indicating the five methyl functional groups present in the compound. It further showed a broad singlet at δ 5.58 integrated for 1 H due to an olefinic H-atom adjacent to the carbonyl carbon atom. Three signals at δ 3.10 (d, J = 9.0 Hz, H-22), 3.59 (m, 1H, 2H-a) and 3.72 (m, 1H, 3H-e), each integrating for one proton is due to oxymethine protons indicating that three oxymethine H-atoms are present in the compound. These all signals are characteristic to the ecdysteroid skeletons. The 13C-NMR spectrum showed the presence of 27 carbon atoms, suggesting that may be steroid skeleton. The DEPT-135 experiment showed the presence of five CH3, eight CH2, and seven CH groups, and seven quaternary C-atoms. The molecular formula was established as C27H44O7 by high resolution electron spray ionization-mass spectroscopy (HRESI-MS) positive ion mode m/z 481.3179. The signals in mass spectrum are 463, 445, and 427 peaks corresponding to losses of one, two, three, or four water molecules characteristic for ecdysterone skeleton reported in the literature. Based on the spectral analysis (HNMR, 13CNMR, DEPT, HMQC, IR, HRESI-MS) the compound V1 is thus concluded to have ecdysteriod skeleton and conclusively conforms with 2β, 3β 14α, 20R, 22R, 25-hexahydroxy-5 β cholest-7-ene-6- one, or 2, 3, 14, 20, 22, 25 hexahydroxy cholest-7-ene-6-one commonly known as 20-hydroxyecdysone.

Keywords: vitex, phytochemical, purification, isolation, chromatography, spectroscopy

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Authors: Swastik Karmakar, Prasanta Das, Shital K. Chattopadhyay

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An efficient synthesis of symmetrical 2, 2′-Di-substituted 3, 3′-bisindolylarylmethanes (BIAMs) having different aryl and hetero-aryl moieties has been developed by Ag(I)-catalyzed indolyzation and a sequential deoxygenative addition involving o-alkynylanilines and aryl/hetero-aryl aldehydes as substrates. Alkyne and carbonyl units could be activated by Ag (I) simultaneously which results in a domino 5-endo-dig indole annulation, addition of C3 of this indole nucleus to the carbonyl carbon in addition to second indole annulation, and its dehydroxylative addition to the same carbonyl carbon to furnish BIAMs in excellent yield. As 3, 3′-bisindolylmethanes (BIMs) are biologically significant scaffolds, this moiety with further substitutions at the indole core could find some important use in medicinal chemistry. The methodology developed is atom-economic and involves more accessible silver salts, which could be useful for large-scale synthesis.

Keywords: alkyne, 3, 3′-Bisindolylarylmethanes, carbonyl, domino, 5-endo-dig indole annulation, silver catalyst

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Authors: Serdar Delice, Mehmet Isik, Nizami Hasanli, Kadir Goksen

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Researchers have donated great interest to ternary and quaternary semiconductor compounds especially with the improvement of the optoelectronic technology. The quaternary compound Tl2Ga2Se3S which was grown by Bridgman method carries the properties of ternary thallium chalcogenides group of semiconductors with layered structure. This compound can be formed from TlGaSe2 crystals replacing the one quarter of selenium atom by sulfur atom. Although Tl2Ga2Se3S crystals are not intentionally doped, some unintended defect types such as point defects, dislocations and stacking faults can occur during growth processes of crystals. These defects can cause undesirable problems in semiconductor materials especially produced for optoelectronic technology. Defects of various types in the semiconductor devices like LEDs and field effect transistor may act as a non-radiative or scattering center in electron transport. Also, quick recombination of holes with electrons without any energy transfer between charge carriers can occur due to the existence of defects. Therefore, the characterization of defects may help the researchers working in this field to produce high quality devices. Thermoluminescence (TL) is an effective experimental method to determine the kinetic parameters of trap centers due to defects in crystals. In this method, the sample is illuminated at low temperature by a light whose energy is bigger than the band gap of studied sample. Thus, charge carriers in the valence band are excited to delocalized band. Then, the charge carriers excited into conduction band are trapped. The trapped charge carriers are released by heating the sample gradually and these carriers then recombine with the opposite carriers at the recombination center. By this way, some luminescence is emitted from the samples. The emitted luminescence is converted to pulses by using an experimental setup controlled by computer program and TL spectrum is obtained. Defect characterization of Tl2Ga2Se3S single crystals has been performed by TL measurements at low temperatures between 10 and 300 K with various heating rate ranging from 0.6 to 1.0 K/s. The TL signal due to the luminescence from trap centers revealed one glow peak having maximum temperature of 36 K. Curve fitting and various heating rate methods were used for the analysis of the glow curve. The activation energy of 13 meV was found by the application of curve fitting method. This practical method established also that the trap center exhibits the characteristics of mixed (general) kinetic order. In addition, various heating rate analysis gave a compatible result (13 meV) with curve fitting as the temperature lag effect was taken into consideration. Since the studied crystals were not intentionally doped, these centers are thought to originate from stacking faults, which are quite possible in Tl2Ga2Se3S due to the weakness of the van der Waals forces between the layers. Distribution of traps was also investigated using an experimental method. A quasi-continuous distribution was attributed to the determined trap centers.

Keywords: chalcogenides, defects, thermoluminescence, trap centers

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Authors: A. Maghari, V. M. Maleki

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In this paper, we present a quantum statistical mechanical formulation from our recently analytical expressions for partial-wave transition matrix of a three-particle system. We report the quantum reactive cross sections for three-body scattering processes 1 + (2,3)-> 1 + (2,3) as well as recombination 1 + (2,3) -> 2 + (3,1) between one atom and a weakly-bound dimer. The analytical expressions of three-particle transition matrices and their corresponding cross-sections were obtained from the three-dimensional Faddeev equations subjected to the rank-two non-local separable potentials of the generalized Yamaguchi form. The equilibrium quantum statistical mechanical properties such partition function and equation of state as well as non-equilibrium quantum statistical properties such as transport cross-sections and their corresponding transport collision integrals were formulated analytically. This leads to obtain the transport properties, such as viscosity and diffusion coefficient of a moderate dense gas.

Keywords: statistical mechanics, nonlocal separable potential, three-body interaction, faddeev equations

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Authors: Bai-Jing Peng, Shyh-Chyun Yang

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Organic reactions in water have recently attracted much attention, not only because unique reactivity is often observed in water but also because water is a safe and economical substitute for conventional organic solvents. Thus, development of environmental safe, atom-economical reactions in water is one of the most important goals of synthetic chemistry. The recent paper has documented renewed interest in the use of allylic substrates in the synthesis of new C−C, C−N, and C−O bonds. We have reported our attempts and some successful applications of a process involving the C-O bond cleavage catalyzed by palladium or platinum complexes in water. Because of the importance of heterocycle indole derivatives, much effort has been directed toward the development of methods for functionalization of the indole nucleus at N1 site. In our research, the palladium-catalyzed 2,3-disubstitued indoles with allylic alcohols was investigated under different conditions. Herein, we will establish a simple, convenient, and efficient method, which affords high yields of allylated indoles.

Keywords: palladium-catalyzed, allylic alcohols, indoles, water, allylation

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Authors: Gopika Rajagopal, Sudheesh Thiyyakkandi

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Back-to-back reinforced earth (RE) walls are extensively used in these days as bridge abutments and highway ramps, owing to their cost efficiency and ease of construction. High quality select fill is the most suitable backfill material due to its excellent engineering properties and constructability. However, industries are compelled to use low quality, locally available soil because of its ample availability on site. However, several failure cases of such walls are reported, especially subsequent to rainfall events. The stiffness of reinforcement is one of the major factors affecting the performance of RE walls. The present study focused on analyzing the effect of reinforcement stiffness on the performance of complete select fill, complete marginal fill, and hybrid-fill (i.e., combination of select and marginal fills) back-to-back RE walls, immediately after construction and upon rainwater infiltration through finite element modelling. A constant width to height (W/H) ratio of 3 and height (H) of 6 m was considered for the numerical analysis and the stiffness of reinforcement layers was varied from 500 kN/m to 10000 kN/m. Results showed that reinforcement stiffness had a noticeable influence on the response of RE wall, subsequent to construction as well as rainwater infiltration. Facing displacement was found to decrease and maximum reinforcement tension and factor of safety were observed to increase with increasing the stiffness of reinforcement. However, beyond a stiffness of 5000 kN/m, no significant reduction in facing displacement was observed. The behavior of fully marginal fill wall considered in this study was found to be reasonable even after rainwater infiltration when the high stiffness reinforcement layers are used.

Keywords: back-to-back reinforced earth wall, finite element modelling, rainwater infiltration, reinforcement stiffness

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Authors: S. M. Mabandla, P. Loveday, C. Gomes, D. T. Maiga, T. T. Phadi

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Lead zirconate titanate (PZT) piezoelectric ceramics are widely used in ultrasonic applications due to their ability to effectively convert electrical energy into mechanical vibrations and vice versa. This paper presents a study on the behaviour of various combinations of pairs of PZT piezoelectric ceramic materials positioned adjacent to each other with an intermediate gap submerged in water, where one piezoelectric ceramic material is excited by a cyclic electric field with constant frequency and amplitude displacement. The transmitted ultrasonic sound propagates through the medium and is received by the PZT ceramic at the other end, the ultrasonic sound signal amplitude displacement experiences attenuation during propagation due to acoustic impedance. The investigation focuses on understanding the causes of extremely high amplitude displacement attenuation that have been observed in various combinations of piezoelectric ceramic pairs that are submerged in water arranged in a manner stipulated earlier. by examining various combinations of pairs of these piezoelectric ceramics, their physical, electrical, and acoustic properties, and behaviour and attributing them to the observed significant signal attenuation. The experimental setup involves exciting one piezoelectric ceramic material at one end with a burst square cyclic electric field signal of constant frequency, which generates a burst of ultrasonic sound that propagates through the water medium to the adjacent piezoelectric ceramic at the other end. Mechanical vibrations of a PZT piezoelectric ceramic are measured using a double-beam laser Doppler vibrometer to mimic the incident ultrasonic waves generated and received ultrasonic waves on the other end due to mechanical vibrations of a PZT. The measured ultrasonic sound wave signals are continuously compared to the applied cyclic electric field at both ends. The impedance matching networks are continuously tuned at both ends to eliminate electromechanical impedance mismatch to improve ultrasonic transmission and reception. The study delves into various physical, electrical, and acoustic properties of the PZT piezoelectric ceramics, such as the electromechanical coupling factor, acoustic coupling, and elasticity, among others. These properties are analyzed to identify potential factors contributing to the unusually high acoustic impedance in the water medium between the ceramics. Additionally, impedance-matching networks are investigated at both ends to offset the high signal attenuation and improve overall system performance. The findings will be reported in this paper.

Keywords: acoustic impedance, impedance mismatch, piezoelectric ceramics, ultrasonic sound

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Authors: Mihai Rebenciuc, Simona Mihaela Bibic

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Branch of modern mathematics, graphs represent instruments for optimization and solving practical applications in various fields such as economic networks, engineering, network optimization, the geometry of social action, generally, complex systems including contemporary urban problems (path or transport efficiencies, biourbanism, & c.). In this paper is studied the interconnection of some urban network, which can lead to a simulation problem of a digraph through another digraph. The simulation is made univoc or more general multivoc. The concepts of fragment and atom are very useful in the study of connectivity in the digraph that is simulation - including an alternative evaluation of k- connectivity. Rough set approach in (bi)digraph which is proposed in premier in this paper contribute to improved significantly the evaluation of k-connectivity. This rough set approach is based on generalized rough sets - basic facts are presented in this paper.

Keywords: (bi)digraphs, rough set theory, systems of interacting agents, complex systems

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Authors: Juneseok You, Chanho Park, Kuehwan Jang, Sungsoo Na

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Sensing of nanotoxic materials is strongly important, as their engineering applications are growing recently and results in that nanotoxic material can harmfully influence human health and environment. In current study we report the quartz crystal microbalance (QCM)-based, in situ and real-time sensing of nanotoxic-material by frequency shift. We propose the in situ detection of nanotoxic material of zinc oxice by using QCM functionalized with a taget-specific DNA. Since the mass of a target material is comparable to that of an atom, the mass change caused by target binding to DNA on the quartz electrode is so small that it is practically difficult to detect the ions at low concentrations. In our study, we have demonstrated the in-situ and fast detection of zinc oxide using the quartz crystal microbalance (QCM). The detection was derived from the DNA hybridization between the DNA on the quartz electrode. The results suggest that QCM-based detection opens a new avenue for the development of a practical water-testing sensor.

Keywords: nanotoxic material, qcm, frequency, in situ sensing

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Authors: Zuhair Kadhim Jahanger, S. Joseph Antony

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The available studies in the literature which dealt with the scale effects of strip footings on different sand packing systematically still remain scarce. In this research, the variation of ultimate bearing capacity and deformation pattern of soil beneath strip footings of different widths under plane-strain condition on the surface of loose, medium-dense and dense sand have been systematically studied using experimental and noninvasive methods for measuring microscopic deformations. The presented analyses are based on model scale compression test analysed using Particle Image Velocimetry (PIV) technique. Upper bound analysis of the current study shows that the maximum vertical displacement of the sand under the ultimate load increases for an increase in the width of footing, but at a decreasing rate with relative density of sand, whereas the relative vertical displacement in the sand decreases for an increase in the width of the footing. A well agreement is observed between experimental results for different footing widths and relative densities. The experimental analyses have shown that there exists pronounced scale effect for strip surface footing. The bearing capacity factors Nγ rapidly decrease up to footing widths B=0.25 m, 0.35 m, and 0.65 m for loose, medium-dense and dense sand respectively, after that there is no significant decrease in Nγ. The deformation modes of the soil as well as the ultimate bearing capacity values have been affected by the footing widths. The obtained results could be used to improve settlement calculation of the foundation interacting with granular soil.

Keywords: DPIV, granular mechanics, scale effect, upper bound analysis

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Authors: Thipsupar Pureprasert, Niwat Anuwongnukroh, Surachai Dechkunakorn, Surapich Loykulanant, Chaveewan Kongkaew, Wassana Wichai

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Objective: Orthodontic elastic bands made from natural rubber continue to be commonly used due to their favorable characteristics. However, there are concerns associated cytotoxicity due to harmful components released during conventional vulcanization (sulfur-based method). With the co-operation of The National Metal and Materials Technology Center (MTEC) and Faculty of Dentistry Mahidol University, a method was introduced to reduce toxic components by leaching the orthodontic elastic bands with NaOH solution. Objectives: To evaluate the mechanical properties of Thai and commercial orthodontic elastic brands (Ormco and W&H) leached with NaOH solution. Material and methods: Three elastic brands (N =30, size ¼ inch, 4.5 oz.) were tested for mechanical properties in terms of initial extension force, residual force, force loss, breaking strength and maximum displacement using a Universal Testing Machine. Results : Force loss significantly decreased in Thai-LEACH and W&H-LEACH, whereas the values increased in Ormco-LEACH (P < 0.05). The data exhibited a significantly decrease in breaking strength with Thai-LEACH and Ormco-LEACH, whereas all 3 brands revealed a significantly decrease in maximum displacement with the leaching process (P < 0.05). Conclusion: Leaching with NaOH solution is a new method, which can remove toxic components from orthodontic latex elastic bands. However, this process can affect their mechanical properties. Leached elastic bands from Thai had comparable properties with Ormco and have potential to be developed as a promising product.

Keywords: leaching, orthodontic elastics, natural rubber latex, orthodontic

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Authors: Serges Mendomo Meye, Li Guowei, Shen Zhenzhong

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Earthquake is one of the main loads threatening dam safety. Once the dam is damaged, it will bring huge losses of life and property to the country and people. Therefore, it is very important to research the seismic safety of the dam. Due to the complex foundation conditions, high fortification intensity, and high scientific and technological content, it is necessary to adopt reasonable methods to evaluate the seismic safety performance of concrete arch dams built and under construction in strong earthquake areas. Structural seismic vulnerability analysis can predict the probability of structural failure at all levels under different intensity earthquakes, which can provide a scientific basis for reasonable seismic safety evaluation and decision-making. In this paper, the response surface method (RSM) is applied to the seismic vulnerability analysis of arch dams, which improves the efficiency of vulnerability analysis. Based on the central composite test design method, the material-seismic intensity samples are established. The response surface model (RSM) with arch crown displacement as performance index is obtained by finite element (FE) calculation of the samples, and then the accuracy of the response surface model (RSM) is verified. To obtain the seismic vulnerability curves, the seismic intensity measure ??(?1) is chosen to be 0.1~1.2g, with an interval of 0.1g and a total of 12 intensity levels. For each seismic intensity level, the arch crown displacement corresponding to 100 sets of different material samples can be calculated by algebraic operation of the response surface model (RSM), which avoids 1200 times of nonlinear dynamic calculation of arch dam; thus, the efficiency of vulnerability analysis is improved greatly.

Keywords: high concrete arch dam, performance index, response surface method, seismic vulnerability analysis, vector-valued intensity measure

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Authors: Anjali Kanagali, Astha Sinha

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Climate change is the greatest threat being faced by mankind in the 21st century. It no longer is merely an environmental, scientific or economic issue but is a humanitarian issue as well. Paris Agreement put great pressure on the businesses to reduce carbon emissions and mitigate the impact of climate change. However, the already increased climate variability and extreme weather are aggravating emergency humanitarian needs. According to the Intergovernmental Panel on Climate Change (IPCC), if efficient policy changes are not made in time to combat the climate change issues, the situation will deteriorate with an estimated global temperature rise of 4 degrees. The existing international network of Humanitarian system is not adequately structured to handle the projected natural disasters and climate change crisis. The 2030 Agenda which embraces the 17 Sustainable Development Goals (SGDs) discussed the relationship between the climate change and humanitarian assistance. The Humanitarian law aims to protect, amongst other things, ‘internally displaced persons’ which includes people displaced due to natural hazard related disasters engulfing the hazards of climate change. ‘Legal protection’ of displaced people to protect their rights is becoming a pressing need in such times. In this paper, attempts will be made to analyze the causes of the displacement, identify areas where the effect of the climate change is most likely to occur and to examine the character of forced displacement triggering population movement. We shall discuss the pressure on the Humanitarian system and assistance due to climate change issues and the need for vesting powers to the local communities or local government players to deal with the climate changes. We shall also discuss the possibility of setting up a new framework where non-state actors could be set up for climate change impact and its governance.

Keywords: humanitarian assistance to climate change, humanitarian crisis, internally displaced person, legal framework for climate migrants, non-state actors

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Authors: Ashutosh Verma, Satyendra MIttal

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The loss of strength at the facing-reinforcement interface brought on by the seasonal thermal expansion/contraction of the bridge deck has been responsible for several geosynthetic reinforced soil abutment failures over the years. This results in excessive settlement below the bridge seat, which results in bridge bumps along the approach road and shortens abutment's design life. There are surely a wide variety of facing configurations available to designers when choosing the sort of facade. These layouts can generally be categorised into three groups: continuous, full height rigid (FHR) and modular (panels/block). The current work aims to experimentally explore the behavior of these three facing categories using 1g physical model testing under serviceable cyclic lateral displacements. With configurable facing arrangements to represent these three facing categories, a field instrumented GRS abutment prototype was modelled into a N scaled down 1g physical model (N = 5) to reproduce field behavior. Peak earth pressure coefficient (K) on the facing and vertical settlement of the footing (s/B) for footing offset (x/H) as 0.1, 0.2, 0.3, 0.4 and 0.5 at 100 cycles have been measured for cyclic lateral displacement of top of facing at loading rate of 1mm/min. Three types of cyclic displacements have been carried out to replicate active condition (CA), passive condition (CP), and active-passive condition (CAP) for each footing offset. The results demonstrated that a significant decrease in the earth pressure over the facing occurs when footing offset increases. It is worth noticing that the highest rate of increment in earth pressure and footing settlement were observed for each facing configuration at the nearest footing offset. Interestingly, for the farthest footing offset, similar responses of each facing type were observed, which indicates that the upon reaching a critical offset point presumably beyond the active region in the backfill, the lateral responses become independent of the stresses from the external footing load. Evidently, the footing load complements the stresses developed due to lateral excitation resulting in significant footing settlements for nearer footing offsets. The modular facing proved inefficient in resisting footing settlement due to significant buckling along the depth of facing. Instead of relative displacement along the depth of facing, continuous facing rotates around the base when it fails, especially for nearer footing offset causing significant depressions in the backfill area surrounding the footing. FHR facing, on the other hand, have been successful in confining the stresses in the soil domain itself reducing the footing settlement. It may be suitably concluded that increasing the footing offset may render stability to the GRS abutment with any facing configuration even for higher cycles of excitation.

Keywords: GRS abutments, 1g physical model, footing offset, cyclic lateral displacement

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