Search results for: molecular dipole moment

Authors: Yousef Al-Qaryouti, Besan Alagawani

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The main concern of this study is to evaluate the effect of adding horizontal steel bracing system to ordinary moment resisting steel frames subjected to wind load. Similar frames without bracing systems are also to be compared. A general analytical study was carried out to obtain the influence of such system in resisting wind load. Linear static analysis has been carried out using ETABS software by applying fixed wind load defined according to ASCE7-10 for three-, six-, nine-, and twelve-story ordinary moment steel frame buildings including and not including horizontal steel bracing system. The results showed that the lateral drift due to wind load decreased by adding horizontal bracing system. Also, the results show that effect of such system is more efficient to low-rise buildings.

Keywords: horizontal bracing system, steel moment frames, wind load resisting system, linear static analysis

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Authors: R. Mohan, V. Jadhav, A. Ahmed, J. Rivas, A. Kelkar

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Cementitious materials are an excellent example of a composite material with complex hierarchical features and random features that range from nanometer (nm) to millimeter (mm) scale. Multi-scale modeling of complex material systems requires starting from fundamental building blocks to capture the scale relevant features through associated computational models. In this paper, molecular dynamics (MD) modeling is employed to predict the effect of plasticizer additive on the mechanical properties of key hydrated cement constituent calcium-silicate-hydrate (CSH) at the molecular, nanometer scale level. Due to complexity, still unknown molecular configuration of CSH, a representative configuration widely accepted in the field of mineral Jennite is employed. The effectiveness of the Molecular Dynamics modeling to understand the predictive influence of material chemistry changes based on molecular/nanoscale models is demonstrated.

Keywords: cement composite, mechanical properties, molecular dynamics, plasticizer additives

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Authors: Reem I. Al-Ya' Goub, Nasim Shatarat

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This paper presents the results of analytical and comparative study among software programs' outputs in analysis of some two way solid slabs; flat plate, flat slab with beams and flat slab with drop panels problems that already been analyzed using Classical Equivalent Frame Method (CEFM) by several reinforced concrete book authors. The primary objective of this research is to determine the moment results using various software programs. Then, a summary of the results and differences percentages were obtained to show how analysis procedure effects the outputs of calculations that vary from software program to another when comparing them with the results of CEFM. Moment values were obtained using either the Equivalent Frame Method (EFM) or Finite Element Method (FEM) that's used among many software programs. The results of the analyses demonstrate that software programs vary markedly in terms of the information they provide to the structural designer regarding values of the model insertion, stiffness, effective moment of inertia used and specially the moment values.

Keywords: two-way solid slabs, flat plate, flat slab with beams, flat slab with drop panels, analysis, modeling, EFM, CEFM, FEM

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Authors: Qurrat-ul-Ain Gulfam, Zbigniew Ficek

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The novel idea to use single atoms as highly reflecting mirrors has recently gained much attention. Usually, to observe the reflective nature of an atom, it is required to couple the atom to an external medium such that a directional spontaneous emission could be realized. We propose an alternative way to achieve the directional emission by considering a system of correlated atoms in free space. It is well known that mutually interacting atoms have a strong tendency to emit the radiation along particular discrete directions. That relieves one from the stingy condition of associating the atomic system to another media and facilitates the experimental implementation to a large degree. Moreover, realistic 3-dimensional collective emission can be taken into account in the dynamics. Two interesting spatial setups have been considered; one where a probe atom is confined in a linear cavity formed by two atomic mirrors and, the other where a probe atom faces a chain of correlated atoms. We observe an evidence of the mirror-like effect in a simple system of a chain of three atoms. The angular distribution of the radiation intensity observed in the far field is greatly affected by the atomic interactions. Hence, suitable directions for enhanced reflectivity can be determined.

Keywords: atom-mirror effect, correlated system, dipole-dipole interactions, intensity

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Authors: M. K. Dce

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The aim of this paper is to investigate the behavior of simply supported beams having rectangular section and subjected to uniformly distributed load (UDL). In this study five beams of span 5m, 6m, 7m and 8m have been considered. The width of all the beams is 400 mm and span to depth ratio has been taken as 12. The superimposed live load has been increased from 10 kN/m to 25 kN/m at the interval of 5 kN/m. The analysis of the beams has been carried out using the elastic beam theory. On the basis of present study it has been concluded that the maximum bending moment as well as deflection occurs at the mid-span of simply supported beam and its magnitude increases in proportion to magnitude of UDL. Moreover, the study suggests that the maximum moment is proportional to square of span and maximum deflection is proportional to fourth power of span.

Keywords: beam, UDL, bending moment, deflection, elastic beam theory

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Authors: Monisha Isaac

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Use of molecular markers for selecting plants with desired traits has been started long back. Due to their heritable characteristics, they are useful for identification and characterization of specific genotypes. The study involves various types of molecular markers used to select multiple desired characters in plants, their properties, and advantages to improve crop productivity in adverse climatological conditions for the purpose of providing food security to fast-growing global population. The study shows that genetic similarities obtained from molecular markers provide more accurate information and the genetic diversity can be better estimated from the genetic relationship obtained from the dendrogram. The information obtained from markers assisted characterization is more suitable for the crops of economic importance like sugarcane.

Keywords: molecular markers, crop productivity, genetic diversity, genotype

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Authors: Ferid Hammami

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The molecular geometries of the possible conformations of pyruvic acid-water complexes (PA-(H₂O)ₙ = 1- 4) have been fully optimized at DFT/B3LYP/6-311G ++ (d, p) levels of calculation. Among several optimized molecular clusters, the most stable molecular arrangements obtained when one, two, three, and four water molecules are hydrogen-bonded to a central pyruvic acid molecule are presented in this paper. Apposite topological and geometrical parameters are considered as primary indicators of H-bond strength. Atoms in molecules (AIM) analysis shows that pyruvic acid can form a ring structure with water, and the molecular structures are stabilized by both strong O-H...O and C-H...O hydrogen bonds. In large clusters, classical O-H...O hydrogen bonds still exist between water molecules, and a cage-like structure is built around some parts of the central molecule of pyruvic acid. The electrostatic potential energy map (MEP) and the HOMO-LUMO molecular orbital (highest occupied molecular orbital-lowest unoccupied molecular orbital) analysis has been performed for all considered complexes.

Keywords: pyruvic acid, PA-water complex, hydrogen bonding, DFT, AIM, MEP, HOMO-LUMO

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Authors: A. J. Shah, G. R. Vesmawala

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Connections perform a fundamental role in the steel structures as global behaviour. In order to evaluate the real influence of the physical and geometrical parameters that control their behaviour, many experimental tests and analysis have been developed but a definitive answer to the problem in question still stands. Here, various configurations of bolts were tried and the resulting moment rotation (M-θ) curves were plotted. The connection configuration is such that two bolts are located above each of the flanges and beside each of the webs. The model considers the combined effects of prying action, the formation of yield lines, and failures due to punching shear and beam section failure. For many types of connections, the stiffness at the service load level falls somewhere in between the fully restrained and simple limits and designers need to account for its behaviour. The (M-θ) curves are generally assumed to be the best characterization of connection behaviour. The moment rotation curves are generally derived from experiments on cantilever type specimens. The moments are calculated directly from the statics of the specimen, while the rotations are measured over a distance typically equal to the point of loading. Thus, this paper establishes the relationship between M-θ behaviour of different types of connections tested and presents the relative strength of various possible arrangements of bolts.

Keywords: bolt, moment, rotation, stiffness, connections

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Authors: Mohammadmehdi Torfehnejada, Serhan Senso

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Aftershock collapse capacity of Special Steel Moment Frames (SSMFs) is evaluated under aftershock earthquakes by considering building heights 8 and 12 stories. The assessment evaluates the residual collapse capacity under aftershock excitation when various levels of damage have been induced by the mainshock. For this purpose, incremental dynamic analysis (IDA) under aftershock follows the mainshock imposing the intended damage level. The study results indicate that aftershock collapse capacity of this structure may decrease remarkably when the structure is subjected to large mainshock damage. The capacity reduction under aftershock is finally related to the mainshock damage level through regression equations.

Keywords: aftershock collapse capacity, special steel moment frames, mainshock-aftershock sequences, incremental dynamic analysis, mainshock damage

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Authors: Sanja Podunavac-Kuzmanović, Strahinja Kovačević, Lidija Jevrić, Evgenija Djurendić, Jovana Ajduković

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In the present study, the molecular modeling of a series of 24 17-picolyl and 17-picolinylidene androstane derivatives whit significant anticancer activity was carried out. Modelling of studied compounds was performed by CS ChemBioDraw Ultra v12.0 program for drawing 2D molecular structures and CS ChemBio3D Ultra v12.0 for 3D molecular modelling. The obtained 3D structures were subjected to energy minimization using molecular mechanics force field method (MM2). The cutoff for structure optimization was set at a gradient of 0.1 kcal/Åmol. Full geometry optimization was done by the Austin Model 1 (AM1) until the root mean square (RMS) gradient reached a value smaller than 0.0001 kcal/Åmol using Molecular Orbital Package (MOPAC) program. The obtained physicochemical, lipophilicity and topological descriptors were used for analysis of molecular similarities and dissimilarities applying suitable chemometric methods (principal component analysis and cluster analysis). These results are the part of the project No. 114-451-347/2015-02, financially supported by the Provincial Secretariat for Science and Technological Development of Vojvodina and CMST COST Action CM1306.

Keywords: androstane derivatives, anticancer activity, chemometrics, molecular descriptors

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Authors: Mahmoud A. Mahmoud, Ashraf Osman

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In this study, the different approaches currently followed by design codes to assess the stability of buildings utilizing concrete moment resisting frames structural system are evaluated. For such purpose, a parametric study was performed. It involved analyzing group of concrete moment resisting frames having different slenderness ratios (height/width ratios), designed for different lateral loads to vertical loads ratios and constructed using ordinary reinforced concrete and high strength concrete for stability check and overall buckling using code approaches and computer buckling analysis. The objectives were to examine the influence of such parameters that directly linked to frames’ lateral stiffness on the buildings’ stability and evaluates the code approach in view of buckling analysis results. Based on this study, it was concluded that, the most susceptible buildings to instability and magnification of second order effects are buildings having high aspect ratios (height/width ratio), having low lateral to vertical loads ratio and utilizing construction materials of high strength. In addition, the study showed that the instability limits imposed by codes are mainly mathematical to ensure reliable analysis not a physical ones and that they are in general conservative. Also, it has been shown that the upper limit set by one of the codes that second order moment for structural elements should be limited to 1.4 the first order moment is not justified, instead, the overall story check is more reliable.

Keywords: buckling, lateral stability, p-delta, second order

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Authors: Ariful Islam, Showkat Ahmad Lone

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The Mukherjee-Islam Model is commonly used as a simple life time distribution to assess system reliability. The model exhibits a better fit for failure information and provides more appropriate information about hazard rate and other reliability measures as shown by various authors. It is possible to introduce a location parameter at a time (i.e., a time before which failure cannot occur) which makes it a more useful failure distribution than the existing ones. Even after shifting the location of the distribution, it represents a decreasing, constant and increasing failure rate. It has been shown to represent the appropriate lower tail of the distribution of random variables having fixed lower bound. This study presents the reliability computations and probability weighted moment estimation of three parameter model. A comparative analysis is carried out between three parameters finite range model and some existing bathtub shaped curve fitting models. Since probability weighted moment method is used, the results obtained can also be applied on small sample cases. Maximum likelihood estimation method is also applied in this study.

Keywords: comparative analysis, maximum likelihood estimation, Mukherjee-Islam failure model, probability weighted moment estimation, reliability

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Authors: Elias Akoury

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Nuclear Magnetic Resonance (NMR) spectroscopy is an indispensable technique used in structure determination of small and macromolecules to study their physical properties, elucidation of characteristic interactions, dynamics and thermodynamic processes. Quantum mechanics defines the theoretical description of NMR spectroscopy and treatment of the dynamics of nuclear spin systems. The phenomenon of residual dipolar coupling (RDCs) has become a routine tool for accurate structure determination by providing global orientation information of magnetic dipole-dipole interaction vectors within a common reference frame. This offers accessibility of distance-independent angular information and insights to local relaxation. The measurement of RDCs requires an anisotropic orientation medium for the molecules to partially align along the magnetic field. This can be achieved by introduction of liquid crystals or attaching a paramagnetic center. Although anisotropic paramagnetic tags continue to mark achievements in the biomolecular NMR of large proteins, its application in small organic molecules remains unspread. Here, we propose a strategy for the synthesis of a lanthanide tag and the measurement of RDCs in organic molecules using paramagnetic lanthanide complexes.

Keywords: lanthanide tags, NMR spectroscopy, residual dipolar coupling, quantum mechanics of spin dynamics

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Authors: K. Veluraja

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Glycan of glycolipids and glycoproteins is playing a significant role in living systems particularly in molecular recognition processes. Molecular recognition processes are attributed to their occurrence on the surface of the cell, sequential arrangement and type of sugar molecules present in the oligosaccharide structure and glyosidic linkage diversity (glycoinformatics) and conformational diversity (glycoconformatics). Molecular Dynamics Simulation study is a theoretical-cum-computational tool successfully utilized to establish glycoconformatics of glycan. The study on various oligosaccharides of glycan clearly indicates that oligosaccharides do exist in multiple conformational states and these conformational states arise due to the flexibility associated with a glycosidic torsional angle (φ,ψ) . As an example: a single disaccharide structure NeuNacα(2-3) Gal exists in three different conformational states due to the differences in the preferential value of glycosidic torsional angles (φ,ψ). Hence establishing three dimensional structural and conformational models for glycan (cartesian coordinates of every individual atoms of an oligosaccharide structure in a preferred conformation) is quite crucial to understand various molecular recognition processes such as glycan-toxin interaction and glycan-virus interaction. The gycoconformatics models obtained for various glycan through Molecular Dynamics Simulation stored in our 3DSDSCAR (3DSDSCAR.ORG) a public domain database and its utility value in understanding the molecular recognition processes and in drug design venture will be discussed.

Keywords: glycan, glycoconformatics, molecular dynamics simulation, oligosaccharide

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Authors: Amir Bahrami

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In the fields of chemical graph theory, molecular topology, and mathematical chemistry, a topological index or a descriptor index also known as a connectivity index is a type of a molecular descriptor that is calculated based on the molecular graph of a chemical compound. Topological indices are numerical parameters of a graph which characterize its topology and are usually graph invariant. Topological indices are used for example in the development of quantitative structure-activity relationships (QSARs) in which the biological activity or other properties of molecules are correlated with their chemical structure. In this paper some descriptor index (descriptor index) of single-walled carbon nanotubes, is determined.

Keywords: chemical graph theory, molecular topology, molecular descriptor, single-walled carbon nanotubes

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Authors: Chandra Shekhar Maurya, Chiranjit Sarkar

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The transient response of rheological properties of a carbonyl iron (CI)-water-based magnetorheological fluid (MRF) was studied under shear rate, shear stress, and shear strain working mode subjected to step-change in an applied magnetic field. MR fluid is a kind of smart material whose rheological properties change under an applied magnetic field. We prepared an MR fluid comprising of CI 65 weight %, water 35 weight %, and OPTIGEL WX used as an additive by changing the weight %. It was found that the MR effect of the CI/water suspension was enhanced by using an additive. A transient shear stress response was observed by switched on and switched off of the magnetic field to see the stability, relaxation behavior, and resulting change in rheological properties. When the magnetic field is on, a sudden increase in the shear stress was observed due to the fast motion of magnetic structures that describe the transition from the liquidlike state to the solid-like state due to an increase in dipole-dipole interaction of magnetic particles. Simultaneously, the complete reverse transition occurs due to instantaneous breakage of the chain structure once the magnetic field is switched off.

Keywords: magnetorheological fluid, rheological properties, shears stress, shears strain, viscosity

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Authors: Kang Sungjae

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This research proposes a gait stability evaluation technique based on the linear inverted pendulum model and moving support foot Zero Moment Point. With this, an improvement towards the gait analysis of the orthosis walk is validated. The application of Lagrangian mechanics approximation to the solutions of the dynamics equations for the linear inverted pendulum does not only simplify the solution, but it provides a smooth Zero Moment Point for the double feet support phase. The Zero Moment Point gait analysis techniques mentioned above validates reference trajectories for the center of mass of the gait orthosis, the timing of the steps and landing position references for the swing feet. The stability evaluation technique are tested with a 6 DOF powered gait orthosis. The results obtained are promising for implementations.

Keywords: locomotion, center of mass, gait stability, linear inverted pendulum model

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Authors: A. Abbad, W. Benstaali

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Using first-principles calculations based on the density functional theory and generalize gradient approximation, we predict electronic and magnetic properties of CeFeO3 orthorhombic perovskite. The calculated densities of states presented in this study identify the metallic behavior CeFeO3 when we use the GGA scheme, whereas when we use the GGA+U, we see that its exhibits half-metallic character with an integer magnetic moment of 24μB per formula unit at its equilibrium volume which makes this compound promising candidate for applications in spintronics.

Keywords: CeFeO3, magnetic moment, half-metallic, electronic properties

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Authors: Abdulkadir Cuneyt Aydin, Mahyar Maali, Mahmut Kılıç, Merve Sağıroğlu

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The moment-rotation curves of semi-rigid connections are the visual expressions of the actual behaviour discovered in beam-to-column connections experiments. This research was to determine the behaviour of the connection using full-scale experiments under statically loaded. The stiffeners which are typically attached to beams web or flanges to control local buckling and to increase shear capacity in a beam web are almost always used in modern designs. They must also provide sufficient moment of inertia to control out of plane deformations. This study was undertaken to analyse the influence of stiffeners in the angles and beams on the behaviour of the beam-to-column joints. In addition, the aim was to provide necessary data to improve the Eurocode 3. The main parameters observed are the evolution of the resistance, the stiffness, the rotation capacity, the ductility of a joint and the Energy Dissipation. Experimental tests show that the plastic flexural resistance and the energy dissipation increased when thickness of stiffener beam, thickness of stiffener angles were increased in the test specimens. And also, while stiffness of joints, the bending moment capacity and the maximum bending moment increased with the increasing thickness of stiffener beam, these values decreased with the increasing thickness of stiffener angles. So, it is observed that the beam stiffener of angles are important in improving resistance moment of beam-to-column semi-rigid joints.

Keywords: bolted angles connection, semi-rigid joints, ductility of a joint, angles and beams stiffeners

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Authors: Seyed Saeid Tabaee, Mohammad Afshari, Bahador Ziaeemehr, Omid Bahar

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Nowadays, using modern structural systems with specific capabilities, like Diagrid, is emerging around the world. In this paper, a new resisting system, a combination of both Diagrid axial behavior and proper seismic performance of regular moment frames in tall buildings, named 'Hybrid Diagrid' is presented. The scaled specimen of the suggested hybrid system was built and tested using IIEES shaking table. The natural frequency and structural response of the analytical model were updated with the real experimental results. In order to compare its performance with the traditional Diagrid and moment frame systems, time history analysis was carried out. Extensive analysis shows the efficient seismic responses and economical behavior of Hybrid Diagrid structure with respect to the other two systems.

Keywords: hybrid diagrid system, moment frame, shaking table, tall buildings, time history analysis

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Authors: Shveta Puri, Shiv Jyoti Pandey, G. M. Bhat, Neha Raina

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TheJammu and Kashmir region of the Northwest Himalaya had witnessed many devastating earthquakes in the recent past and has remained unexplored for any kind of seismic investigations except scanty records of the earthquakes that occurred in this region in the past. In this study, we have used local seismic data of year 2013 that was recorded by the network of Broadband Seismographs in J&K. During this period, our seismic stations recorded about 207 earthquakes including two moderate events of Mw 5.7 on 1st May, 2013 and Mw 5.1 of 2nd August, 2013.We analyzed the events of Mw 3-4.6 and the main events only (for minimizing the error) for source parameters, b value and sense of movement through waveform modeling for understanding seismotectonic and seismic hazard of the region. It has been observed that most of the events are bounded between 32.9° N – 33.3° N latitude and 75.4° E – 76.1° E longitudes, Moment Magnitude (Mw) ranges from Mw 3 to 5.7, Source radius (r), from 0.21 to 3.5 km, stress drop, from 1.90 bars to 71.1 bars and Corner frequency, from 0.39 – 6.06 Hz. The b-value for this region was found to be 0.83±0 from these events which are lower than the normal value (b=1), indicating the area is under high stress. The travel time inversion and waveform inversion method suggest focal depth up to 10 km probably above the detachment depth of the Himalayan region. Moment tensor solution of the (Mw 5.1, 02:32:47 UTC) main event of 2ndAugust suggested that the source fault is striking at 295° with dip of 33° and rake value of 85°. It was found that these events form intense clustering of small to moderate events within a narrow zone between Panjal Thrust and Kishtwar Window. Moment tensor solution of the main events and their aftershocks indicating thrust type of movement is occurring in this region.

Keywords: b-value, moment tensor, seismotectonics, source parameters

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Authors: M. Solairaju, Nithin J. Thomas, S. Ganesan

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Each and every rotating part of a machine element consists of bearings within its structure. In particular, the rolling element bearings such as cylindrical roller bearing and deep groove ball bearings are frequently used. Improper handling, excessive loading, improper lubrication and sealing cause bearing damage. Hence health monitoring of bearings is an important aspect for radiation pattern of bearing vibration is computed using the dipole model. Sound pressure level for defect-free and race defect the prolonged life of machinery and auto motives. This paper presents modeling and analysis of Acoustic response of deep groove ball bearing with localized race defects. Most of the ball bearings, especially in machine tool spindles and high-speed applications are pre-loaded along an axial direction. The present study is carried out with axial preload. Based on the vibration response, the orbit motion of the inner race is studied, and it was found that the oscillation takes place predominantly in the axial direction. Simplified acoustic is estimated. Acoustic response shows a better indication in identifying the defective bearing. The computed sound signal is visualized in diagrammatic representation using Symmetrised Dot Pattern (SDP). SDP gives better visual distinction between the defective and defect-free bearing

Keywords: bearing, dipole, noise, sound

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Authors: Somaye Zare

Abstract:

The critical beam radius is a significant factor that predicts the behavior of the laser beam in the plasma, so if the laser beam radius is adequately greater in comparison to it, the beam will experience stable focusing on the plasma; otherwise, the beam will diverge after entering into the plasma. In this work, considering the paraxial approximation and moment theories, the localization of a relativistic laser beam in thermal quantum plasma is investigated. Using the dielectric function obtained in the quantum hydrodynamic model, the mathematical equation for the laser beam width parameter is attained and solved numerically by the fourth-order Runge-Kutta method. The results demonstrate that the stouter focusing effect is occurred in the moment theory compared to the paraxial approximation. Besides, similar to the two theories, with increasing Fermi temperature, plasma density, and laser intensity, the oscillation rate of the beam width parameter growths and focusing length reduces which means improving the focusing effect. Furthermore, it is understood that behaviors of the critical laser radius are different in the two theories, in the paraxial approximation, the critical radius after a minimum value is enhanced with increasing laser intensity, but in the moment theory, with increasing laser intensity, the critical radius decreases until it becomes independent of the laser intensity.

Keywords: laser localization, quantum plasma, paraxial approximation, moment theory, quantum hydrodynamic model

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Authors: Ihsan Al-Abboodi, Tahsin Toma-Sabbagh

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Laboratory tests have been carried out to investigate the response of 2x2 pile group subjected to triangular soil movement. The pile group was instrumented with displacement and tilting devices at the pile cap and strain gauges on two piles of the group. In this paper, results from four model tests were presented to study the effects of axial loads and soil density on the lateral behavior of piles. The responses in terms of bending moment, shear force, soil pressure, deflection, and rotation of piles were compared. Test results indicate that increasing the soil strength could increase the measured moment, shear, soil pressure, and pile deformations. Most importantly, adding loads to the pile cap induces additional moment to the head of front-pile row unlike the back-pile row which was influenced insignificantly.

Keywords: pile group, passive piles, lateral soil movement, soil density, axial loads

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Authors: Ankit Kargeti, Ravikant Shrivastav, Tabish Rasheed

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The electronic structure calculation for the nanoclusters of AsSiTeB/SiAsBTe quaternary semiconductor alloy belonging to the III-V Group elements was performed. Motivation for this research work was to look for accurate electronic and geometric data of small nanoclusters of AsSiTeB/SiAsBTe in the gaseous form. The two clusters, one in the linear form and the other in the bent form, were studied under the framework of Density Functional Theory (DFT) using the B3LYP functional and LANL2DZ basis set with the software packaged Gaussian 16. We have discussed the Optimized Energy, Frontier Orbital Energy Gap in terms of HOMO-LUMO, Dipole Moment, Ionization Potential, Electron Affinity, Binding Energy, Embedding Energy, Density of States (DoS) spectrum for both structures. The important findings of the predicted nanostructures are that these structures have wide band gap energy, where linear structure has band gap energy (Eg) value is 2.375 eV and bent structure (Eg) value is 2.778 eV. Therefore, these structures can be utilized as wide band gap semiconductors. These structures have high electron affinity value of 4.259 eV for the linear structure and electron affinity value of 3.387 eV for the bent structure form. It shows that electron acceptor capability is high for both forms. The widely known application of these compounds is in the light emitting diodes due to their wide band gap nature.

Keywords: density functional theory, DFT, density functional theory, nanostructures, HOMO-LUMO, density of states

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Authors: Reza Ziaie Moayed, Naeem Gholampoor

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Jet grouting strengthened pile (JPP) is one of composite piles used in soft ground improvement. It may improve the vertical and lateral bearing capacity effectively and it has been practically used in a considerable scale. In order to make a further research on load transfer mechanism of single JPP with and without cap under lateral loads, JPP is analyzed by means of FEM analysis. It is resulted that the JPP pile could improve lateral bearing capacity by compared with bored concrete pile which is higher for shorter pile and the biggest bending moment of JPP pile is located in the depth of around 48% of embedded length of the pile. Meanwhile, increase of JPP pile length causes to increase of peak mobilized bending moment. Also, by cap addition, JPP piles will have a much higher lateral bearing capacity and increasing in cohesion of soil layer resulted to increase of lateral bearing capacity of JPP pile. In addition, the numerical results basically coincide with the experimental results presented by other researchers.

Keywords: bending moment, FEM analysis, JPP pile, lateral bearing capacity

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Authors: Babak Dizangian, Mohammad Reza Ghasemi, Akram Ghalandari

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Moment frames have considerable ductility against cyclic lateral loads and displacements; however, if this feature causes the relative displacement to exceed the permissible limit, it can impose unfavorable hysteretic behavior on the frame. Therefore, adding a bracing system with the capability of preserving the capacity of high energy absorption and controlling displacements without a considerable increase in the stiffness is quite important. This paper investigates the retrofitting of a single storey steel moment frame through a delayed wire-rope bracing system using a middle steel plate. In this model, the steel plate lies where the wire ropes meet, and the model geometry is such that the cables are continuously under tension so that they can take the most advantage of the inherent potential they have in tolerating tensile stress. Using the steel plate also reduces the system stiffness considerably compared to cross bracing systems and preserves the ductile frame’s energy absorption capacity. In this research, the software models of delayed wire-rope bracing system have been studied, validated, and compared with other researchers’ laboratory test results.

Keywords: cyclic loading, delayed wire rope bracing, ductile moment frame, energy absorption, hysteresis curve

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Authors: Sunatda Arayachukiat, Shogo Nobukawa, Masayuki Yamaguchi

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A new self-healing material was developed utilizing molecular entanglements for poly(vinyl butyral) (PVB) containing plasticizers. It was found that PVB shows autonomic self-healing behavior even below the glass transition temperature Tg because of marked molecular motion at surface. Moreover, the plasticizer addition enhances the chain mobility, leading to good healing behavior.

Keywords: Poly(vinyl butyral) (PVB), rheological properties, self-healing behaviour, molecular diffusion

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Authors: B. Ghebouli, M. A. Ghebouli, H. Choutri, M. Fatmi, L. Louail

Abstract:

The structural, elastic, electronic and magnetic properties of the diluted magnetic semiconductors MnxCa1-xS in the rock-salt phase have been investigated using first-principles calculations. Features such as lattice constant, bulk modulus, elastic constants, spin-polarized band structure, total and local densities of states have been computed. We predict the values of the exchange constants and the band edge spin splitting of the valence and conduction bands. The hybridization between S-3p and Mn-3d produces small local magnetic moment on the nonmagnetic Ca and S sites. The ferromagnetism is induced due to the exchange splitting of S-3p and Mn-3d hybridized bands. The total magnetic moment per Mn of MnxCa1-xS is 4.4µB and is independent of the Mn concentration. The unfilled Mn -3d levels reduce the local magnetic moment of Mn from its free space charge value of 5µB to 4.4µB due to 3p–3d hybridization.

Keywords: semiconductors, Ab initio calculations, band-structure, magnetic properties

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Authors: Salam M. Elhafez, Ahmed A. Ashour, Naglaa M. Elhafez, Ghada M. Elhafez, Azza M. Abdelmohsen

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Patients suffering from gait disturbances are referred by having muscle group dysfunctions. There is a need for more studies investigating the contribution of muscle moments of the lower limb to the vertical ground reaction force using 3D gait analysis system. The purpose of this study was to investigate how the hip, knee and ankle moments in the sagittal plane contribute to the vertical ground reaction force in healthy subjects during normal speed of walking. Forty healthy male individuals volunteered to participate in this study. They were filmed using six high speed (120 Hz) Pro-Reflex Infrared cameras (Qualisys) while walking on an AMTI force platform. The data collected were the percentage contribution of the moments of the hip, knee and ankle joints in the sagittal plane at the instant of occurrence of the first peak, second peak, and the trough of the vertical ground reaction force. The results revealed that at the first peak of the ground reaction force (loading response), the highest contribution was generated from the knee extension moment, followed by the hip extension moment. Knee flexion and ankle plantar flexion moments produced high contribution to the trough of the ground reaction force (midstance) with approximately equal values. The second peak of the ground reaction force was mainly produced by the ankle plantar flexion moment. Conclusion: Hip and knee flexion and extension moments and ankle plantar flexion moment play important roles in the supporting phase of normal walking.

Keywords: gait analysis, ground reaction force, moment contribution, normal walking

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