Search results for: hollow atoms

Authors: Trevor N. Haas, Alexander Koen

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Columns have traditionally been constructed of reinforced concrete or structural steel. Much attention was allocated to estimate the axial capacity of the traditional column sections to the detriment of other forms of construction. Other forms of column construction such as Concrete Filled Double Skin Tubes received little research attention, and almost no attention when subjected to eccentric loading. This paper investigates the axial capacity of columns when subjected to eccentric loading. The experimental axial capacities are compared to other established theoretical formulae on concentric loading to determine a possible relationship. The study found a good correlation between the reduction in axial capacity for different column lengths and hollow section ratios.

Keywords: CSDST, CFST, axial capacity, hollow section ratios

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Authors: Yeon-Jong Jeong, Jun-Hong Park, Hyuk Choi

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In this study, we have studied the design of intermediate die in multipass drawing. Research has been continuously studied because of the advantage of better dimensional accuracy, smooth surface and improved mechanical properties in the case of drawing. Among them, multipass drawing, which is a method to realize complicated shape by drawing, was discussed in this study. The most important factor in the multipass drawing is the dimensional accuracy and simplify the process. To accomplish this, a multistage shape drawing was performed using various intermediate die shape designs, and finite element analysis was performed.

Keywords: FEM (Finite Element Method), multipass drawing, intermediate die, hollow pipe

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Authors: Vedanki Khandenwal, Pawan Srivastava, Kartick Tarafder, Subhasis Ghosh

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We present here the experimental realization of controlled doping of graphene monolayers through charge transfer by trapping selected organic molecules between the graphene layer and underlying substrates. This charge transfer between graphene and trapped molecule leads to controlled n-type or p-type doping in monolayer graphene (MLG), depending on whether the trapped molecule acts as an electron donor or an electron acceptor. Doping controllability has been validated by a shift in corresponding Raman peak positions and a shift in Dirac points. In the transfer characteristics of field effect transistors, a significant shift of Dirac point towards positive or negative gate voltage region provides the signature of p-type or n-type doping of graphene, respectively, as a result of the charge transfer between graphene and the organic molecules trapped within it. In order to facilitate the charge transfer interaction, it is crucial for the trapped molecules to be situated in close proximity to the graphene surface, as demonstrated by findings in Raman and infrared spectroscopies. However, the mechanism responsible for this charge transfer interaction has remained unclear at the microscopic level. Generally, it is accepted that the dipole moment of adsorbed molecules plays a crucial role in determining the charge-transfer interaction between molecules and graphene. However, our findings clearly illustrate that the doping effect primarily depends on the reactivity of the constituent atoms in the adsorbed molecules rather than just their dipole moment. This has been illustrated by trapping various molecules at the graphene−substrate interface. Dopant molecules such as acetone (containing highly reactive oxygen atoms) promote adsorption across the entire graphene surface. In contrast, molecules with less reactive atoms, such as acetonitrile, tend to adsorb at the edges due to the presence of reactive dangling bonds. In the case of low-dipole moment molecules like toluene, there is a lack of substantial adsorption anywhere on the graphene surface. Observation of (i) the emergence of the Raman D peak exclusively at the edges for trapped molecules without reactive atoms and throughout the entire basal plane for those with reactive atoms, and (ii) variations in the density of attached molecules (with and without reactive atoms) to graphene with their respective dipole moments provides compelling evidence to support our claim. Additionally, these observations were supported by first principle density functional calculations.

Keywords: graphene, doping, charge transfer, liquid phase exfoliation

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Authors: M. Aboudalle, Le Btth, M. Sari, F. Meftah

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In parallel with the appearance of new materials, brick masonry had and still has an essential part of the construction market today, with new technical challenges in designing bricks to meet additional requirements. Being used in structural applications, predicting the performance of clay brick masonry allows a significant cost reduction, in terms of practical experimentation. The behavior of masonry walls depends on the behavior of their elementary components, such as bricks, joints, and coatings. Therefore, it is necessary to consider it at different scales (from the scale of the intrinsic material to the real scale of the wall) and then to develop appropriate models, using numerical simulations. The work presented in this paper focuses on the mechanical characterization of the terracotta material at ambient temperature. As a result, the static Young’s modulus obtained from the flexural test shows different values in comparison with the compression test, as well as with the dynamic Young’s modulus obtained from the Impulse excitation of vibration test. Moreover, the Young's modulus varies according to the direction in which samples are extracted, where the values in the extrusion direction diverge from the ones in the orthogonal directions. Based on these results, hollow bricks can be considered as transversely isotropic bimodulus material.

Keywords: bimodulus material, hollow clay brick, ımpulse excitation of vibration, transversely isotropic material, young’s modulus

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Authors: Daniel Y. Abebe, Jeonghyun Jang, Jaehyouk Choi

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This study aims to evaluate the effective size, section and structural characteristics of circular hollow steel (CHS) damper. CHS damper is among steel dampers which are used widely for seismic energy dissipation because they are easy to install, maintain and are inexpensive. CHS damper dissipates seismic energy through metallic deformation due to the geometrical elasticity of circular shape and fatigue resistance around connection part. After calculating the effective size, which is found to be height to diameter ratio of √("3"), nonlinear FE analyses were carried out to evaluate the structural characteristics and effective section (diameter-to-ratio).

Keywords: circular hollow steel damper, structural characteristics, effective size, effective section, large deformation, FE analysis

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Authors: M. Abdullahi, S. Sadiku, Bashar S. Mohammed, J. I. Aguwa

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The properties of hollow sandcrete blocks produced in Minna, Nigeria are presented. Sandcrete block is made of cement, water and sand bound together in certain mix proportions. For the purpose of this work, fifty (50) commercial sandcrete block industries were visited in Minna, Nigeria to obtain block samples and aggregates used for the manufacture, and to also take inventory of the mix composition and the production process. Sieve analysis tests were conduction on the soil sample from various block industries to ascertain their quality to be used for block making. The mix ratios were also investigated. Five (5) nine inches (9’’ or 225mm) blocks were obtained from each block industry and tested for dimensional compliance and compressive strength. The result of test shows that the grading of the sand falls within the limit required by BS 882: 1990. The sand particles generally satisfy the grading requirement of overall grading and also fall in at least one of the classification of coarse grading, medium grading or fine grading. This clearly indicates that the quality of the aggregates used for the production of sandcrete blocks in Minna, Nigeria are of good quality in terms of grading and workable mix can easily be achieved to obtain high quality product. Physical examinations of the block sizes show slight deviation from the standard requirement in NIS 87:2000. Compressive strength of hollow sandcrete blocks in range of 0.12 N/mm2 to 0.54 N/mm2 was obtained which is below the recommendable value of 3.45 N/mm2 for load bearing hollow sandcrete blocks. This indicates that these blocks are below the standard for load-bearing sandcrete blocks and cannot be used as load bearing walling units. The mix composition also indicated low cement content resulting in low compressive strength. Most of the commercial block industries visited do not take curing very serious. Water were only sprinkled ones or twice before the blocks were stacked and made readily available for sale. It is recommended that a mix ratio of 1:4 to 1:6 should be used for the production of sandcrete blocks and proper curing practice should be adhered to. Blocks should also be cured for 14 days before making them available for consumers.

Keywords: compressive strength, dimensions, mix proportions, sandcrete blocks

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Authors: Daniel Y. Abebe, Jaehyouk Choi

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This study aims to evaluate the effective size and hysteresis characteristics of Circular Hollow Steel (CHS) damper. CHS damper is among steel dampers which are used widely for seismic energy dissipation because they are easy to install, maintain and are low cost. CHS damper dissipates seismic energy through metallic deformation due to the geometrical elasticity of circular shape and fatigue resistance around connection part. After calculating the effective size, which is found to be height to diameter ratio of √ ("3”), nonlinear FE analyses were conducted to evaluate the hysteresis characteristics. To verify the analysis simulation quasi static loading was carried out and the result was compared and satisfactory result was obtained.

Keywords: SS400 steel, circular hollow steel damper, effective size, quasi static loading, FE analysis

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Authors: T. Mdzinarashvili, M. Khvedelidze, E. Shekiladze, S. Chinchaladze, M. Mdzinarashvili

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The study of the possible interaction between calcium ions and lipids is of great importance for the studies of complexes of calcium drug-carrying nanoparticles. We prepared calcium-containing complex liposomes from Dipalmitoylphosphatidylcholine (DPPC) lipids and studied their thermodynamic properties. In calorimetric studies, we determined that the phase transition temperature of these complexes is close to 420 C. It was shown that both hydrophobic and hydrophilic connections take part in the formation of calcium nanoparticles. We were interested in hydrophilic bonds represented by hydrogen bonds. We have shown that these hydrogen bonds are formed between the phospholipid heads, and the main contributor is the oxygen atoms in the phosphoric acid residues. In addition, based on the amount of heat absorbed during the breaking of hydrogen bonds formed between calcium-containing nanoparticle complexes, it can be concluded that the hydrogen atoms in the head of DPPC lipids form hydrogen bonds between P=O and P-O groups of phosphate. The energy of heat absorption measured by the calorimeter is of the order obtained by breaking the hydrogen bonds we have specified. Thus, we conclude that our approach to the model of liposome formation from lipids is correct. As for calcium atoms - due to the fact that it is present in the form of positive ions in the liposome, they will connect only with negatively charged phosphorus ions.

Keywords: DPPC, liposomes, calcium, complex nanoparticles

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Authors: Tengfei He, Mengjie Zhang, Baosheng Jin

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In this study, the low-cost halloysite (Hal) was utilized for the first time to enhance the solid-phase enrichment and stability of heavy metals (HMs) during solid waste pyrolysis through experimental and theoretical methods, and compared with kaolinite (Kao). Experimental results demonstrated that Hal was superior to Kao in improving the solid-phase enrichment of HMs. Adding Hal reduced the proportion of HMs in the unstable fraction (F1+F2), consequently lowering the environmental risk of biochar and the extractable state of HMs. Through Grand canonical Monte Carlo and Density Functional Theory (DFT) simulations, the adsorption amounts and adsorption mechanisms of Cd/Pb compound on Hal/Kao surfaces were analyzed. The adsorption amounts of HMs by Hal were significantly higher than Kao and decreased with increasing temperature, and the difference in adsorption performance caused by structural bending was negligible. The DFT results indicated that Cd/Pb monomers were stabilized by establishing covalent bonds with OH or reactive O atoms on the Al-(0 0 1) surface, whereas the covalent bonds with ionic bonding properties formed between Cl atoms and unsaturated Al atoms played a crucial role in stabilizing HM chlorides. This study highlights the potential of Hal in stabilizing HMs during pyrolysis without requiring any modifications.

Keywords: heavy metals, halloysite, density functional theory, grand canonical Monte Carlo

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Authors: Pejman Daryabor, Kamal Mohammadi

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In the present work, the study of vibration characteristics of a functionally graded thick hollow cylinder is investigated. The cylinder natural frequencies are obtained using Galerkin finite element method. The functionally graded cylinder is assumed to be made from many subcylinders. Each subcylinder is considered as an isotropic layer. Material’s properties in each layer are constant and functionally graded properties result by exponential function of layer radius in multilayer cylinder. To validate the FE results code, plane strain model of functionally graded cylinder are also modeled in ABAQUS. Analytical results are validated for both models. Also, a good agreement is found between the present results and those reported in the literature.

Keywords: natural frequency, functionally graded material, finite element method, thick cylinder

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Authors: Jiwuer Jilili, Iogann Tolbatov, Mousumi U. Kahaly

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Metal to insulator transition and interfacial magnetism of the LaNiO₃ based superlattice are main interest due to thickness dependent electronic response and tunable magnetic behavior. We investigate the structural, electronic, and magnetic properties of recently experimentally synthesized (LaNiO₃)n/(CaMnO₃)m superlattices with varying LaNiO₃ thickness using density functional theory. The effect of the on-site Coulomb interaction is discussed. In switching from zero to finite U value for Ni atoms, LaNiO₃ shows transitions from half-metallic to metallic character, while spinning ordering changes from paramagnetic to ferromagnetic (FM). For CaMnO₃, U < 3 eV on Mn atoms results in G-type anti-FM spin ordering whereas increasing U value yields FM ordering. In superlattices, metal to insulator transition was achieved with a reduction of LaNiO₃ thickness. The system with one layer of LaNiO₃ yields insulating character. Increasing LaNiO₃ to two layers and above results in the onset of the metallic character with a major contribution from Ni and Mn 3d eg states. Our results for interfacial ferromagnetism, induced Ni magnetic moments and novel antiferromagnetically coupled Ni atoms are consistent with the recent experimental findings. The possible origin of the emergent magnetism is proposed in terms of the exchange interaction and Anderson localization.

Keywords: density functional theory, interfacial magnetism, metal-insulator transition, Ni magnetism.

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Authors: Ali Kurşun, Emre Kara, Erhan Çetin, Şafak Aksoy, Ahmet Kesimli

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In this study, thermal elastic stress distribution occurred on long hollow cylinders made of functionally graded material (FGM) was analytically defined under thermal, mechanical and thermo mechanical loads. In closed form solutions for elastic stresses and displacements are obtained analytically by using the infinitesimal deformation theory of elasticity. It was assumed that elasticity modulus, thermal expansion coefficient and density of cylinder materials could change in terms of an exponential function as for that Poisson’s ratio was constant. A gradient parameter n is chosen between - 1 and 1. When n equals to zero, the disc becomes isotropic. Circumferential, radial and longitudinal stresses in the FGMs cylinders are depicted in the figures. As a result, the gradient parameters have great effects on the stress systems of FGMs cylinders.

Keywords: functionally graded materials, thermoelasticity, thermomechanical load, hollow cylinder.

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Authors: We'aam Alali, Ziad Saffour, Saker Saloum

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Low-pressure, sulfur hexafluoride (SF₆) remote radio-frequency (RF) plasma, ignited in a hollow cathode discharge (HCD-L300) plasma system, has been shown to be a powerful method in cotton fabric finishing to achieve water-repellent property. This plasma was ignited at an SF6 flow rate of (200 cm), low pressure (0.5 mbar), and radio frequency (13.56 MHz) with a power of (300 W). The contact angle has been measured as a function of the plasma exposure period using the water contact angle measuring device (WCA), and the changes in the morphology, chemical structure, and mechanical properties as tensile strength and elongation at the break of the fabric have also been investigated using the scanning electron microscope (SEM), energy-dispersive X-ray spectroscopy (EDX), attenuated total reflectance Fourier transform Infrared spectroscopy (ATR-FTIR), and tensile test device, respectively. In addition, weight loss of the fabric and the fastness of washing have been studied. It was found that the exposure period of the fabric to the plasma is an important parameter. Moreover, a good water-repellent cotton fabric can be obtained by treating it with SF₆ plasma for a short time (1 min) without degrading its mechanical properties. Regarding the modified morphology of the cotton fabric, it was found that grooves were formed on the surface of the fibers after treatment. Chemically, the fluorine atoms were attached to the surface of the fibers.

Keywords: cotton fabric, SEM, SF₆ plasma, water-repellency

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Authors: Onyebuchi Mogbo, Abdulsalam Mohammed, Salsabila Wali

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This research discusses the design and modeling of an amphibious building. The amphibious building is a house with the function of floating during a flood event. Over the years, houses have been built to resist flood events some of which have failed. The floating house is designed to work with nature and not against it. In the event of a flood, the house will rise with the increasing water level and protect the house from sinking. For the design and modeling of this house an estimated cost of N250, 000, approximately $700, will be needed. It is expected that the house will rise when lightweight materials are incorporated in the design, and the concrete dock (in form of a hollow box) carrying the entire house in its hollow space is well designed. When there is flooding the water will fill up the concrete dock, and the house will rise upwards with vertical guides preventing it from moving side to side or out of its boundary. Architectural and Structural designs will be used in this project.

Keywords: amphibious building, flood, housing, design and modelling

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Authors: M. A. El-Sayed, S. A. Aziz

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Centrifugal casting is a standard casting technique for the manufacture of hollow, intricate and sound castings without the use of cores. The molten metal or alloy poured into the rotating mold forms a hollow casting as the centrifugal forces lift the liquid along the mold inner surface. The rotational speed of the die was suggested to greatly affect the manner in which the molten metal flows within the mould and consequently the probability of the formation of a uniform cylinder. In this work the flow of the liquid metal at various speeds and its effect during casting were studied. The results suggested that there was a critical range for the speed, within which the produced castings exhibited best uniformity and maximum mechanical properties. When a mould was rotated at speeds below or beyond the critical range defects were found in the final castings, which affected the uniformity and significantly lowered the mechanical properties.

Keywords: centrifugal casting, rotational speed, critical speed range, mechanical properties

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Authors: Z. Derikvand, M. Dusek, V. Eigner

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One dimensional coordination polymer of Cdᴵᴵ based on pyrazine (pz) and 3-nitrophthalic acid (3-nphaH₂), namely poly[[diaqua bis(3-nitro-2-carboxylato-1-carboxylic acid)(µ₂-pyrazine) cadmium(II)]dihydrate], {[Cd(3-nphaH)2(pz)(H₂O)₂]. 2H₂O}ₙ was prepared and characterized. The asymmetric unit consists of one Cdᴵᴵ center, two (3-nphaH)– anions, two halves of two crystallographically distinct pz ligands, two coordinated and two uncoordinated water molecules. The Cdᴵᴵ cation is surrounded by four oxygen atoms from two (3-nphaH)– and two water molecules as well as two nitrogen atoms from two pz ligands in distorted octahedral geometry. Complicated hydrogen bonding network accompanied with N–O···π and C–O···π stacking interactions leads to formation of a 3D supramolecular network. Commonly, this kind of C–O–π and N–O···π interaction is detected in electron-rich CO/NO groups of (3-nphaH)– ligand and electron-deficient π-system of pyrazine.

Keywords: supramolecular chemistry, Cd coordination polymer, crystal structure, 3-nithrophethalic acid

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Authors: G. Blugan, B. Jiang, J. Thornberry, P. Sturzenegger, U. Gonzenbach, M. Misson, D. Cartlidge, R. Stenerud, J. Kuebler

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Low-cost ceramic spheres were developed and manufactured from the engineering ceramic aluminium oxide. Hollow spheres of 50 mm diameter with a wall thickness of 0.5-1.0 mm were produced via an adapted slip casting technique. It was possible to produce the spheres with good repeatability and with no defects or failures in the spheres due to the manufacturing process. The spheres were developed specifically for use in buoyancy devices for deep-sea exploration conditions at depths of 3000 m below sea level. The spheres with a 1.0 mm wall thickness exhibit a buoyancy of over 54% while the spheres with a 0.5 mm wall thickness exhibit a buoyancy of over 73%. The mechanical performance of the spheres was confirmed by performing a hydraulic burst pressure test on individual spheres. With a safety factor of 3, all spheres with 1.0 mm wall thickness survived a hydraulic pressure of greater than 150 MPa which is equivalent to a depth of more than 5000 m below sea level. The spheres were then incorporated into a buoyancy module. These hollow aluminium oxide ceramic spheres offer an excellent possibility of deep-sea exploration to depths greater than the currently used technology.

Keywords: buoyancy, ceramic spheres, deep-sea, oil exploration

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Authors: Alaa H. J. Al-Rkaby, A. Chegenizadeh, H. R. Nikraz

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Anisotropy is one of the major aspects that affect soil behavior, and extensive efforts have investigated its effect on the mechanical properties of soil. However, very little attention has been given to the combined effect of anisotropy and fine contents. Therefore, in this paper, the anisotropic strength of sand containing different fine content (F) of 5%, 10%, 15%, and 20%, was investigated using hollow cylinder tests under different principal stress directions of α = 0° and α = 90°. For a given principal stress direction (α), it was found that increasing fine content resulted in decreasing deviator stress (q). Moreover, results revealed that all fine contents showed anisotropic strength where there is a clear difference between the strength under 0° and the strength under 90°. This anisotropy was greatest under F = 5% while it decreased with increasing fine contents, particularly at F = 10%. Mixtures with low fine content show low contractive behavior and tended to show more dilation. Moreover, all sand-clay mixtures exhibited less dilation and more compression at α = 90° compared with that at α = 0°.

Keywords: anisotropy, principal stress direction, fine content, hollow cylinder sample

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Authors: Hamad R. Jappor, Zeyad Adnan Saleh, Mudar A. Abdulsattar

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The ab initio restricted Hartree-Fock method is used to simulate the electronic structure of indium phosphide (InP) nanocrystals (NCs) (216-738 atoms) with sizes ranging up to about 2.5 nm in diameter. The calculations are divided into two parts, surface, and core. The oxygenated (001)-(1×1) facet that expands with larger sizes of nanocrystals is investigated to determine the rule of the surface in nanocrystals electronic structure. Results show that lattice constant and ionicity of the core part show decreasing order as nanocrystals grow up in size. The smallest investigated nanocrystal is 1.6% larger in lattice constant and 131.05% larger in ionicity than the converged value of largest investigated nanocrystal. Increasing nanocrystals size also resulted in an increase of core cohesive energy (absolute value), increase of core energy gap, and increase of core valence. The surface states are found mostly non-degenerated because of the effect of surface discontinuity and oxygen atoms. Valence bandwidth is wider on the surface due to splitting and oxygen atoms. The method also shows fluctuations in the converged energy gap, valence bandwidth and cohesive energy of core part of nanocrystals duo to shape variation. The present work suggests the addition of ionicity and lattice constant to the quantities that are affected by quantum confinement phenomenon. The method of the present model has threefold results; it can be used to approach the electronic structure of crystals bulk, surface, and nanocrystals.

Keywords: InP, nanocrystals core, ionicity, Hartree-Fock method, large unit cell

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Authors: Ming-Wei Wu, Zih-Jie Lin

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Liquid phase sintering (LPS) is a feasible means for decreasing the porosity of powder metallurgy (PM) Fe-based material without substantially increase the production cost. The aim of this study was to investigate the effect of 0.6 wt% boron on the densification of PM 304L stainless steel by LPS. The results indicated that the increase in the sintered density of 304L+0.6B steel is obvious after 1250 ºC sintering, and eutectic structures with borides are observed at the interfaces of the raw steel powders. Differential scanning calorimetry (DSC) results show that liquid is generated at 1244ºC during sintering. The boride in the eutectic structure is rich in boron and chromium atoms and is deficient in nickel atoms, as identified by electron probe micro-analyzer (EPMA). Furthermore, the sintered densities of 304L and 304L+0.6B steels sintered at 1300 ºC are 6.99 g/cm3 and 7.69 g/cm3, respectively, indicating that boron is a suitable alloying element for facilitating LPS of PM 304L stainless steel.

Keywords: powder metallurgy, liquid phase sintering, stainless steel, boron, microstructure

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Authors: R. Al-Dujele, K. A. Cashell

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A tubular flange girder is an I-shaped steel girder with either one of both of the usual flat flange plates replaced with a hollow section. Typically, these hollow sections are either rectangular or circular in shape. Concrete filled tubular flange girders (CFTFGs) are unconventional I-shaped beams that use a hollow structural section as the top flange which is filled with concrete. The resulting section offers very high lateral torsional buckling strength and stiffness compared with conventional steel I-beams of similar depth, width and weight, typically leading to a reduction in lateral bracing requirements. This paper is focussed on investigating the ultimate capacity of concrete filled rectangular tubular flange girders (CFRTFGs). These are complex members and their behaviour is governed by a number of inter-related parameters. The FE model is developed using ABAQUS software, 3-D finite element (FE) model for simply supported CFRTFGs subjected to two point loads applied at the third-span points is built. An initial geometrical imperfection of (L/1000), as well as geometrical and material nonlinearities, are introduced into the model, where L denotes the span of the girder. In this numerical model, the concrete and steel materials are modelled using eight-node solid and four-node shell elements, respectively. In addition to the FE model, simplified analytical expressions for the flexural capacity are also proposed, and the results are compared to those from the FE analyses. The analytical expressions, which are suitable for design, are also shown to be capable of providing an accurate depiction of the bending moment capacity.

Keywords: concrete-filled rectangular tubular flange girders, ultimate capacity, confining effect, finite element analysis

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Authors: Bakhtiar Ul Haq, R. Ahmed, A. Shaari, Mazmira Binti Mohamed, Nisar Ali

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The capability of exploiting the electronic charge and spin properties simultaneously in a single material has made diluted magnetic semiconductors (DMS) remarkable in the field of spintronics. We report the designing of DMS based on zinc-blend ZnO doped with Cr impurity. The full potential linearized augmented plane wave plus local orbital FP-L(APW+lo) method in density functional theory (DFT) has been adapted to carry out these investigations. For treatment of exchange and correlation energy, generalized gradient approximations have been used. Introducing Cr atoms in the matrix of ZnO has induced strong magnetic moment with ferromagnetic ordering at stable ground state. Cr:ZnO was found to favor the short range magnetic interaction that reflect the tendency of Cr clustering. The electronic structure of ZnO is strongly influenced in the presence of Cr impurity atoms where impurity bands appear in the band gap.

Keywords: ZnO, density functional theory, diluted agnetic semiconductors, ferromagnetic materials, FP-L(APW+lo)

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Authors: Forrest Kaatz, Adhemar Bultheel

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We use an informational statistical mechanics approach to study the catalytic thermodynamics of platinum and palladium cuboctahedral nanoclusters. Nanoclusters and their adatoms are viewed as chemical graphs with a nearest neighbor adjacency matrix. We use the Morse potential to determine bond energies between cluster atoms in a coordination type calculation. We use adsorbate energies calculated from density functional theory (DFT) to study the adatom effects on the thermodynamic quantities, which are derived from a Hamiltonian. Oxygen radical and molecular adsorbates are studied on platinum clusters and hydrogen on palladium clusters. We calculate the entropy, free energy, and total energy as the coverage of adsorbates increases from bridge and hollow sites on the surface. Thermodynamic behavior versus adatom coverage is related to the structural distribution of adatoms on the nanocluster surfaces. The thermodynamic functions are characterized using a simple adsorption model, with linear trends as the coverage of adatoms increases. The data exhibits size effects for the measured thermodynamic properties with cluster diameters between 2 and 5 nm. Entropy and enthalpy calculations of Pt-O2 compare well with previous theoretical data for Pt(111)-O2, and our Pd-H results show similar trends as experimental measurements for Pd-H2 nanoclusters. Our methods are general and may be applied to wide variety of nanocluster adsorbate systems.

Keywords: catalytic thermodynamics, palladium nanocluster absorbates, platinum nanocluster absorbates, statistical mechanics

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Authors: Ali Ashjaran

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Graphene is undoubtedly emerging as one of the most promising materials because of its unique combination of superb properties, which opens a way for its exploitation in a wide spectrum of applications ranging from electronics to optics, sensors, and biodevices. In addition, Graphene-based nanomaterials have many promising applications in energy-related areas. Graphene a single layer of carbon atoms, combines several exceptional properties, which makes it uniquely suited as a coating material: transparency, excellent mechanical stability, low chemical reactivity, Optical, impermeability to most gases, flexibility, and very high thermal and electrical conductivity. Graphene is a material that can be utilized in numerous disciplines including, but not limited to: bioengineering, composite materials, energy technology and nanotechnology, biological engineering, optical electronics, ultrafiltration, photovoltaic cells. This review aims to provide an overiew of graphene structure, properties and some applications.

Keywords: graphene, carbon, anti corrosion, optical and electrical properties, sensors

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Authors: Seo Soo-Yeon, Kim Sang-Ku, Noh Sang-Hyun, Lee Ji-Eun, Kim Seol-Ki, Lim Jong-Wook

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This paper presents a test result to find the structural capacity of Hollow-Precast Concrete (HPC) column with Head-Splice Sleeve (HSS) for the connection of bars under horizontal cyclic load. Two Half-scaled HPC column specimens were made with the consideration of construction process in site. The difference between the HPC specimens is the location of HSS for bar connection. The location of the first one is on the bottom slab or foundation while the other is above the bottom slab or foundation. Reinforced concrete (RC) column was also made for the comparison. In order to evaluate the hysteretic behavior of the specimens, horizontal cyclic load was applied to the top of specimen under constant axial load. From the test, it is confirmed that the HPC columns with HSS have enough structural capacity that can be emulated to RC column. This means that the HPC column with HSS can be used in the moment resisting frame system.

Keywords: structural capacity, hollow-precast concrete column, head-splice sleeve, horizontal cyclic load

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Authors: Abdul Qader Melhm, Hussein Elrafidi

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This paper is dealing with studying the structural behavior of a steel-composite hollow reinforced concrete (RC) column model under combined eccentric loading. The composite model consists of an inner steel tube surrounded via a concrete core with longitudinal and circular transverse reinforcement. The radius of gyration according to American and Euro specifications be calculated, in order to calculate the thinnest ratio for this type of composite column model, in addition to the flexural rigidity. Formulas for interaction diagram is given for this type of model, which is a general loading conditions in which an element is exposed to an axial load with bending at the same time. The structural capacity of this model, elastic, plastic loads and strains will be computed and compared with experimental results. The total eccentric axial load of the column model is calculated based on the effective length KL available from several relationships provided in the paper. Furthermore, the inner tube experiences buckling failure after reaching its maximum strength will be investigated.

Keywords: column, composite, eccentric, inner tube, interaction, reinforcement

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Authors: Yew Mun Yip, Dawei Zhang

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Proteins are the biological machinery that executes specific vital functions in every cell of the human body by folding into their 3D structures. When a protein misfolds from its native structure, the machinery will malfunction and lead to misfolding diseases. Although in vitro experiments are able to conclude that the mutations of the amino acid sequence lead to incorrectly folded protein structures, these experiments are unable to decipher the folding process. Therefore, molecular dynamic (MD) simulations are employed to simulate the folding process so that our improved understanding of the folding process will enable us to contemplate better treatments for misfolding diseases. MD simulations make use of force fields to simulate the folding process of peptides. Secondary structures are formed via the hydrogen bonds formed between the backbone atoms (C, O, N, H). It is important that the hydrogen bond energy computed during the MD simulation is accurate in order to direct the folding process to the native structure. Since the atoms involved in a hydrogen bond possess very dissimilar electronegativities, the more electronegative atom will attract greater electron density from the less electronegative atom towards itself. This is known as the polarization effect. Since the polarization effect changes the electron density of the two atoms in close proximity, the atomic charges of the two atoms should also vary based on the strength of the polarization effect. However, the fixed atomic charge scheme in force fields does not account for the polarization effect. In this study, we introduce the polarized structure-specific backbone charge (PSBC) model. The PSBC model accounts for the polarization effect in MD simulation by updating the atomic charges of the backbone hydrogen bond atoms according to equations derived between the amount of charge transferred to the atom and the length of the hydrogen bond, which are calculated from quantum-mechanical calculations. Compared to other polarizable models, the PSBC model does not require quantum-mechanical calculations of the peptide simulated at every time-step of the simulation and maintains the dynamic update of atomic charges, thereby reducing the computational cost and time while accounting for the polarization effect dynamically at the same time. The PSBC model is applied to two different β-peptides, namely the Beta3s/GS peptide, a de novo designed three-stranded β-sheet whose structure is folded in vitro and studied by NMR, and the trpzip peptides, a double-stranded β-sheet where a correlation is found between the type of amino acids that constitute the β-turn and the β-propensity.

Keywords: hydrogen bond, polarization effect, protein folding, PSBC

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Authors: Arwin Malabanan, Carl Chester Ragudo, Jerome Tadiosa, John Dee Mangoba, Eric Augustus Tingatinga, Romeo Eliezer Longalong

Abstract:

Concrete hollow blocks (CHB) are the most commonly used masonry block for walls in residential houses, school buildings and public buildings in the Philippines. During the recent 2013 Bohol earthquake (Mw 7.2), it has been proven that CHB walls are very vulnerable to severe external action like strong ground motion. In this paper, a numerical model of CHB structures is proposed, and seismic behavior of CHB houses is presented. In modeling, the Rigid Body Spring-Discrete Element method (RBS-DEM)) is used wherein masonry blocks are discretized into rigid elements and connected by nonlinear springs at preselected contact points. The shear and normal stiffness of springs are derived from the material properties of CHB unit incorporating the grout and mortar fillings through the volumetric transformation of the dimension using material ratio. Numerical models of reinforced and unreinforced walls are first subjected to linearly-increasing in plane loading to observe the different failure mechanisms. These wall models are then assembled to form typical model masonry houses and then subjected to the El Centro and Pacoima earthquake records. Numerical simulations show that the elastic, failure and collapse behavior of the model houses agree well with shaking table tests results. The effectiveness of the method in replicating failure patterns will serve as a basis for the improvement of the design and provides a good basis of strengthening the structure.

Keywords: concrete hollow blocks, discrete element method, earthquake, rigid body spring model

Procedia PDF Downloads 330

Authors: Manju Verma, Parag A. Deshpande

Abstract:

Electronic structure calculations of hydrogen terminated metal-porphyrin graphene were carried out to explore the catalytic activity for CO2 hydration reaction. A ruthenium atom was substituted in place of carbon atom of graphene and ruthenium chelated carbon atoms were replaced by four nitrogen atoms in metal-porphyrin graphene system. Ruthenium atom created the active site for CO2 hydration reaction. Ruthenium-porphyrin graphene followed the mechanism of carbonic anhydrase enzyme for CO2 conversion to HCO3- ion. CO2 hydration reaction over ruthenium-porphyrin graphene proceeded via the elementary steps: OH- formation from H2O dissociation, CO2 bending in presence of nucleophilic attack of OH- ion, HCO3- ion formation from proton migration, HCO3- ion desorption by H2O addition. Proton transfer to yield HCO3- ion was observed as a rate limiting step from free energy landscape.

Keywords: ruthenium-porphyrin graphene, CO2 hydration, carbonic anhydrase, heterogeneous catalyst, density functional theory

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Authors: A. Saha Chaudhuri, D. Sarkar

Abstract:

In steel construction, there are two families of structural members. One is hot rolled steel and another is cold formed steel. Cold formed steel section includes steel sheet, strip, plate or flat bar. Cold formed steel section is manufactured in roll forming machine by press brake or bending operation. Cold formed steel (CFS), also known as Light Gauge Steel (LGS). As cold formed steel is a sustainable material, it is widely used in green building. Cold formed steel can be recycled and reused with no degradation in structural properties. Cold formed steel structures can earn credits for green building ratings such as LEED and similar programs. Cold formed steel construction satisfies international demand for better, more efficient and affordable buildings. Cold formed steel sections are used in building, car body, railway coach, various types of equipment, storage rack, grain bin, highway product, transmission tower, transmission pole, drainage facility, bridge construction etc. Various shapes of cold formed steel sections are available, such as C section, Z section, I section, T section, angle section, hat section, box section, square hollow section (SHS), rectangular hollow section (RHS), circular hollow section (CHS) etc. In building construction cold formed steel is used as eave strut, purlin, girt, stud, header, floor joist, brace, diaphragm and covering for roof, wall and floor. Cold formed steel has high strength to weight ratio and high stiffness. Cold formed steel is non shrinking and non creeping at ambient temperature, it is termite proof and rot proof. CFS is durable, dimensionally stable and non combustible material. CFS is economical in transportation and handling. At present days cold formed steel becomes a competitive building material. In this paper all these applications related present research work are described and how the CFS can be used as blast resistant structural system that is examined.

Keywords: cold form steel sections, applications, present research review, blast resistant design

Procedia PDF Downloads 112