Search results for: Non-Euclidean geometries

Authors: Alya A. Arabi

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Bioisosteres are functional groups that can be interchangeably used without affecting the potency of the drug. Bioisosteres have similar pharmacological properties. Bioisosterism is useful for modifying the physicochemical properties of a drug while obeying the Lipinski’s rules. Bioisosteres are key in optimizing the pharmacokinetic and pharmacodynamics properties of a drug. Tetrazole and carboxylate anions are non-classic bioisosteres. Density functional theory was used to obtain the wavefunction of the molecules and the optimized geometries. The quantum theory of atoms in molecules (QTAIM) was used to uncover the similarity of the average electron density in tetrazole and carboxylate anions. This similarity between the bioisosteres capped by a methyl group was valid despite the fact that the groups have different volumes, charges, energies, or electron populations. The biochemical correspondence of tetrazole and carboxylic acid was also determined to be a result of the similarity of the topography of the electrostatic potential (ESP). The ESP demonstrates the pharmacological and biochemical resemblance for a matching “key-and-lock” interaction.

Keywords: bioisosteres, carboxylic acid, density functional theory, electrostatic potential, tetrazole

Procedia PDF Downloads 435

Authors: Kun Zhou

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Additive manufacturing has emerged as a disruptive technology that is capable of manufacturing products with complex geometries through an accumulation of material feedstock in a layer-by-layer fashion. Laser additive manufacturing such as selective laser sintering has excellent printing resolution, high printing speed and robust part strength, and has led to a widespread adoption in the aerospace, automotive and biomedical industries. This talk highlights and discusses the recent work we have undertaken in the development of carbon nanotube-reinforced polyamide 12 (CNT/PA12) composites printed using laser additive manufacturing. Numerical modelling studies have been conducted to simulate various processes within laser additive manufacturing of CNT/PA12 composites, and extensive experimental work has been carried out to investigate the mechanical and functional properties of the printed parts. The results from these studies grant a deeper understanding of the intricate mechanisms occurring within each process and enables an accurate optimization of process parameters for the CNT/PA12 and other polymer composites.

Keywords: CNT/PA12 composites, laser additive manufacturing, process parameter optimization, numerical modeling

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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: Noura Kichou, Manel Tafergguenit, Nabila Ghechtouli, Zakia Hank

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The aim of this work is to synthesize, characterize and evaluate the biological activity of two Ligands : glyoxime and dimethylglyoxime, and their metal Ni(II) chelates. The newly chelates were characterized by elemental analysis, IR, EPR, nuclear magnetic resonances (1H and 13C), and biological activity. The antibacterial and antifungal activities of the ligands and its metal complexes were screened against bacterial species (Staphylococcus aureus, Bacillus subtilis, and Escherichia coli) and fungi (Candida albicans). Ampicillin and amphotericin were used as references for antibacterial and antifungal studies. The activity data show that the metal complexes have a promising biological activity comparable with parent free ligand against bacterial and fungal species. A structural, energetic, and electronic theoretical study was carried out using the DFT method, with the functional B3LYP and the gaussian program 09. A complete optimization of geometries was made, followed by a calculation of the frequencies of the normal modes of vibration. The UV spectrum was also interpreted. The theoretical results were compared with the experimental data.

Keywords: glyoxime, dimetylglyoxime, nickel, antibacterial activity

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Authors: Noura Kichou, Manel Tafergguenit, Nabila Ghechtouli, Zakia Hank

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The aim of this work is to synthesize, characterize and evaluate the biological activity of two Ligands: glyoxime and dimethylglyoxime, and their metal Ni(II) chelates. The newly chelates were characterized by elemental analysis, IR, EPR, nuclear magnetic resonances (1H and 13C), and biological activity. The antibacterial and antifungal activities of the ligands and its metal complexes were screened against bacterial species (Staphylococcus aureus, Bacillus subtilis, and Escherichia coli) and fungi (Candida albicans). Ampicillin and amphotericin were used as references for antibacterial and antifungal studies. The activity data show that the metal complexes have a promising biological activity comparable with parent free ligand against bacterial and fungal species. A structural, energetic, and electronic theoretical study was carried out using the DFT method, with the functional B3LYP and the gaussian program 09. A complete optimization of geometries was made, followed by a calculation of the frequencies of the normal modes of vibration. The UV spectrum was also interpreted. The theoretical results were compared with the experimental data.

Keywords: glyoxime, dimetylglyoxime, nickel, antibacterial activity

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Authors: Mahsa Mahtab, Morteza Habibi

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The effect of different anode tip geometries on the intensity of soft and hard x-ray emitted from a 4 kJ plasma focus device is investigated. For this purpose, 5 different anode tips are used. The shapes of the uppermost region of these anodes have been cylindrical-flat, cylindrical-hollow, spherical-convex, cone-flat and cone-hollow. Analyzed data have shown that cone-flat, spherical-convex and cone-hollow anodes significantly increase X-ray intensity respectively in comparison with cylindrical-flat anode; while the cylindrical-hollow tip decreases. Anode radius reduction at its end in conic or spherical anodes enhance SXR by increasing plasma density through collecting a greater mass of gas and more gradual transition phase to form a more stable dense plasma pinch. Also, HXR is enhanced by increasing the energy of electrons colliding with the anode surface through raise of induced electrical field. Finally, the cone-flat anode is introduced to use in cases in which the plasma focus device is used as an X-ray source due to its highest yield of X-ray emissions.

Keywords: plasma focus, anode tip, HXR, SXR, pinched plasma

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Authors: M. Rashid Hussain, Shady S. Refaat

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The high voltage power transformer is the most essential part of the electrical power utilities. Reliability on the transformers is the utmost concern, and any failure of the transformers can lead to catastrophic losses in electric power utility. The causes of transformer failure include insulation failure by partial discharge, core and tank failure, cooling unit failure, current transformer failure, etc. For the study of power transformer defects, finite element analysis (FEA) can provide valuable information on the severity of defects. FEA provides a more accurate representation of complex geometries because they consider thermal, electrical, and environmental influences on the insulation models to obtain basic characteristics of the insulation system during normal and partial discharge conditions. The purpose of this paper is the time domain analysis of defects 3D model of high voltage power transformer using FEA to study the electric field distribution at different points on the defects.

Keywords: power transformer, finite element analysis, dielectric response, partial discharge, insulation

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Authors: H. Paredes Gutiérrez, S. T. Pérez-Merchancano

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Motivated by recent experimental and theoretical developments, we investigate the influence of embedded quantum dot (EQD) of different geometries (lens, ring and pyramidal) in a double barrier heterostructure (DBH). We work with a general theory of quantum transport that accounts the tight-binding model for the spin dependent resonant tunneling in a semiconductor nanostructure, and Rashba spin orbital to study the spin orbit coupling. In this context, we use the second quantization theory for Rashba effect and the standard Green functions method. We calculate the current density as a function of the voltage without and in the presence of quantum dots. In the second case, we considered the size and shape of the quantum dot, and in the two cases, we worked considering the spin polarization affected by external electric fields. We found that the EQD generates significant changes in current when we consider different morphologies of EQD, as those described above. The first thing shown is that the current decreases significantly, such as the geometry of EQD is changed, prevailing the geometrical confinement. Likewise, we see that the current density decreases when the voltage is increased, showing that the quantum system studied here is more efficient when the morphology of the quantum dot changes.

Keywords: quantum semiconductors, nanostructures, quantum dots, spin polarization

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Authors: Kaggwa Abdul, Chi-Chuan Wang

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This research is based on R-1234ze that is considered to substitute R-134a due to its low global warming potential in a microfin tube with outer diameter 9.52 mm, number of fins 70, and fin height 0.17 mm. In comparison, a smooth tube with similar geometries was used to study pressure drop and heat transfer coefficients related to the two fluids. The microfin tube was brazed inside a stainless steel tube and heated electrically. T-type thermocouples used to measure the temperature distribution during the phase change process. The experimental saturation temperatures and refrigerant mass velocities varied from 10 – 20°C and 50 – 300 kg/m2s respectively. The vapor quality from 0.1 to 0.9, and heat flux ranged from 5 – 11kW/m2. The results showed that heat transfer performance of R-134a in both microfin and smooth tube was better than R-1234ze especially at mass velocities above G = 50 kg/m2s. However, at low mass velocities below G = 100 kg/m2s R-1234ze yield better heat transfer coefficients than R-134a. The pressure gradient of R-1234ze was markedly higher than that of R-134a at all mass flow rates.

Keywords: R-1234ze and R-134a, horizontal flow boiling, pressure drop, heat transfer coefficients, micro-fin and smooth tubes

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Authors: Abdollah Ghasempour, Mohammad Reza Kavianpour, Majid Galoie

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This study has investigated the fundamental parameters which have effective role on energy dissipation of nappe flows on stepped chutes in order to estimate an empirical relationship using dimensional analysis. To gain this goal, comprehensive experimental study on some large-scale physical models with various step geometries, slopes, discharges, etc. were carried out. For all models, hydraulic parameters such as velocity, pressure, water depth, flow regime and etc. were measured precisely. The effective parameters, then, could be determined by analysis of experimental data. Finally, a dimensional analysis was done in order to estimate an empirical relationship for evaluation of energy dissipation of nappe flows on stepped chutes. Because of using the large-scale physical models in this study, the empirical relationship is in very good agreement with the experimental results.

Keywords: nappe flow, energy dissipation, stepped chute, dimensional analysis

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Authors: Mahmood Heshmati, Farhang Daneshmand

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Material scientists and engineers have introduced novel materials with complex geometries due to the recent technological advances and promotion of manufacturing methods. Among them, lattice structures with graded architectures denoted by functionally graded porous materials (FGPMs) have been developed to optimize the structural response. FGPMs are achieved by tailoring the size and density of the internal pores in one or more directions that lead to the desired mechanical properties and structural responses. Also, FGPMs provide more flexible transition and the possibility of designing and fabricating structural elements with complex and variable properties. In this paper, wave propagation in lattice structures with functionally graded (FG) porosity is investigated in order to examine the ability of shock absorbing effect. The behavior of FG porous beams with different porosity distributions under impact load and the effects of porosity distribution and porosity content on the wave speed are studied. Important conclusions are made, along with a discussion of the future scope of studies on FGPMs structures.

Keywords: functionally graded, porous materials, wave propagation, impact load, finite element

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Authors: Ashkan Golgoon, Souhayl Sadik, Arash Yavari

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Eigenstrains in nonlinear solids are created due to anelastic effects such as non-uniform temperature distributions, growth, remodeling, and defects. Eigenstrains understanding is indispensable, as they can generate residual stresses and strongly affect the overall response of solids. Here, we study the residual stress and deformation fields of an incompressible isotropic infinite wedge with a circumferentially-symmetric distribution of finite eigenstrains. We construct a material manifold, whose Riemannian metric explicitly depends on the eigenstrain distribution, thereby we turn the problem into a classical nonlinear elasticity problem, where we find an embedding of the Riemannian material manifold into the ambient Euclidean space. In particular, we find exact solutions for the residual stress and deformation fields of a neo-Hookean wedge having a symmetric inclusion with finite radial and circumferential eigenstrains. Moreover, we numerically solve a similar problem when a symmetric Mooney-Rivlin inhomogeneity with finite eigenstrains is placed in a neo-Hookean wedge. Generalization of the eigenstrain problem to other geometries are also discussed.

Keywords: finite eigenstrains, geometric mechanics, inclusion, inhomogeneity, nonlinear elasticity

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Authors: Laila H. Abdel-Rahman, Mohamed Shaker S. Adam, Ahmed M. Abu-Dief, Hanan El-Sayed Ahmed

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In this investigation, Cu(II), Pd(II) and Ag(I) complexes with the tetra-dentate DSPH Schiff base ligand were synthesized. The DSPH Schiff base and its complexes were characterized by using different physicochemical and spectral analysis. The results revealed that the metal ions coordinated with DSPH ligand through azomethine nitrogen and phenolic oxygen. Cu(II), Pd(II) and Ag(I) complexes are present in a 1:1 molar ratio. Pd(II) and Ag(I) complexes have square planar geometries while, Cu(II) has a distorted octahedral (Oh) geometry. All investigated complexes are nonelectrolytes. The investigated compounds were tested against different strains of bacteria and fungi. Both prepared compounds showed good results of inhibition against the selected pathogenic microorganism. Moreover, the interaction of investigated complexes with CT-DNA was studied via various techniques and the binding modes are mainly intercalative and grooving modes. Operating Environment MOE package was used to do docking studies for the investigated complexes to explore the potential binding mode and energy. Furthermore, the growth inhibitory effect of the investigated compounds was examined on some cancer cells lines.

Keywords: tetradentate, antimicrobial, CT-DNA interaction, docking, anticancer

Procedia PDF Downloads 243

Authors: Seungyeong Choi, Namkyu Lee, Dong Il Shim, Young Mun Lee, Yong-Ki Park, Hyung Hee Cho

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Effect of the cross-sectional geometry on heat transfer and particle motion of circulating fluidized bed riser for CO₂ capture was investigated. Numerical simulation using Eulerian-eulerian method with kinetic theory of granular flow was adopted to analyze gas-solid flow consisting in circulating fluidized bed riser. Circular, square, and rectangular cross-sectional geometry cases of the same area were carried out. Rectangular cross-sectional geometries were analyzed having aspect ratios of 1: 2, 1: 4, 1: 8, and 1:16. The cross-sectional geometry significantly influenced the particle motion and heat transfer. The downward flow pattern of solid particles near the wall was changed. The gas-solid mixing degree of the riser with the rectangular cross section of the high aspect ratio was the lowest. There were differences in bed-to-wall heat transfer coefficient according to rectangular geometry with different aspect ratios.

Keywords: bed geometry, computational fluid dynamics, circulating fluidized bed riser, heat transfer

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Authors: Hyo Lim Kang, Tae An Kim, Seung Ho Han

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A 3-way reversing valve has been used in automotive washing machines to remove remaining oil and dirt on machined engine and transmission blocks. It provides rapid and accurate changes of water flow direction without any precise control device. However, due to its complicated bottom-plug shape, a cavitation occurs in a wide range of the bottom-plug in a downstream. In this study, the cavitation index and POC (percent of cavitation) were used to evaluate quantitatively the cavitation phenomena occurring at the bottom-plug. An optimal shape design was carried out via parametric study for geometries of the bottom-plug, in which a simple CAE-model was used in order to avoid time-consuming CFD analysis and hard to achieve convergence. To verify the results of numerical analysis, a flow visualization test was carried out using a test specimen with a transparent acryl pipe according to ISA-RP75.23. The flow characteristics such as the cavitation occurring in the downstream were investigated by using a flow test equipment with valve and pump including a flow control system and high-speed camera.

Keywords: cavitation, flow visualization test, optimal shape design, percent of cavitation, reversing valve

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Authors: Mohamad Saab, Sidi Souvi

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In a major nuclear accident, the released fission products (FPs) and the structural materials are likely to influence the transport of iodine in the reactor coolant system (RCS) of a pressurized water reactor (PWR). So far, the thermodynamic data on cesium and silver species used to estimate the magnitude of FP release show some discrepancies, data are scarce and not reliable. For this reason, it is crucial to review the thermodynamic values related to cesium and silver materials. To this end, we have used state-of-the-art quantum chemical methods to compute the formation enthalpies and entropies of AgHMoO₄, CsHMoO₄, and AgCsMoO₄ in the gas phase. Different quantum chemical methods have been investigated (DFT and CCSD(T)) in order to predict the geometrical parameters and the energetics including the correlation energy. The geometries were optimized with TPSSh-5%HF method, followed by a single point calculation of the total electronic energies using the CCSD(T) wave function method. We thus propose with a final uncertainty of about 2 kJmol⁻¹ standard enthalpies of formation of AgHMoO₄, CsHMoO₄, and AgCsMoO₄.

Keywords: nuclear accident, ASTEC code, thermochemical database, quantum chemical methods

Procedia PDF Downloads 189

Authors: Kim Jin Sup

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This paper presents a vertical hall effect device using current-mode. Among different geometries that have been studied and simulated using COMSOL Multiphysics, optimized cross-shaped model displayed the best sensitivity. The cross-shaped model emerged as the optimum plate to fit the lowest noise and residual offset and the best sensitivity. The symmetrical cross-shaped hall plate is widely used because of its high sensitivity and immunity to alignment tolerances resulting from the fabrication process. The hall effect device has been designed using a 0.18-μm CMOS technology. The simulation uses the nominal bias current of 12μA. The applied magnetic field is from 0 mT to 20 mT. Simulation results achieved in COMSOL and validated with respect to the electrical behavior of equivalent circuit for Cadence. Simulation results of the one structure over the 13 available samples shows for the best geometry a current-mode sensitivity of 6.6 %/T at 20mT. Acknowledgment: This work was supported by Institute for Information & communications Technology Promotion (IITP) grant funded by the Korea government (MSIP) (No. R7117-16-0165, Development of Hall Effect Semiconductor for Smart Car and Device).

Keywords: vertical hall device, current-mode, crossed-shaped model, CMOS technology

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Authors: Tobias Huwer, Thomas Bobek, Gunter Spöcker

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Driving forces for enhancements in production are trends like digitalization and individualized production. Currently, such developments are restricted to assembly parts. Thus, complex freeform surfaces are not addressed in this context. The need for efficient use of resources and near-net-shape production will require individualized production of complex shaped workpieces. Due to variations between nominal model and actual geometry, this can lead to changes in operations in Computer-aided process planning (CAPP) to make CAPP manageable for an adaptive serial production. In this context, 3D CAD data can be a key to realizing that objective. Along with developments in the geometrical adaptation, a preceding inspection method based on CAD data is required to support the process planner by finding objective criteria to make decisions about the adaptive manufacturability of workpieces. Nowadays, this kind of decisions is depending on the experience-based knowledge of humans (e.g. process planners) and results in subjective decisions – leading to a variability of workpiece quality and potential failure in production. In this paper, we present an automatic part inspection method, based on design and measurement data, which evaluates actual geometries of single workpiece preforms. The aim is to automatically determine the suitability of the current shape for further machining, and to provide a basis for an objective decision about subsequent adaptive manufacturability. The proposed method is realized by a workflow-based approach, keeping in mind the requirements of industrial applications. Workflows are a well-known design method of standardized processes. Especially in applications like aerospace industry standardization and certification of processes are an important aspect. Function blocks, providing a standardized, event-driven abstraction to algorithms and data exchange, will be used for modeling and execution of inspection workflows. Each analysis step of the inspection, such as positioning of measurement data or checking of geometrical criteria, will be carried out by function blocks. One advantage of this approach is its flexibility to design workflows and to adapt algorithms specific to the application domain. In general, within the specified tolerance range it will be checked if a geometrical adaption is possible. The development of particular function blocks is predicated on workpiece specific information e.g. design data. Furthermore, for different product lifecycle phases, appropriate logics and decision criteria have to be considered. For example, tolerances for geometric deviations are different in type and size for new-part production compared to repair processes. In addition to function blocks, appropriate referencing systems are important. They need to support exact determination of position and orientation of the actual geometries to provide a basis for precise analysis. The presented approach provides an inspection methodology for adaptive and part-individual process chains. The analysis of each workpiece results in an inspection protocol and an objective decision about further manufacturability. A representative application domain is the product lifecycle of turbine blades containing a new-part production and a maintenance process. In both cases, a geometrical adaptation is required to calculate individual production data. In contrast to existing approaches, the proposed initial inspection method provides information to decide between different potential adaptive machining processes.

Keywords: adaptive, CAx, function blocks, turbomachinery

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Authors: Elmo Thiago Lins Cöuras Ford, Valentina Alessandra Carvalho do Vale, José Ubiragi de Lima Mendes

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The study of the aerodynamics is related to the improvement in the acting of airplanes and automobiles with the objective of being reduced the effect of the attrition of the air on structures, providing larger speeds and smaller consumption of fuel. The application of the knowledge of the aerodynamics not more limits to the aeronautical and automobile industries. In that way, being tried the new demands with relationship to the aerodynamic study in the most several areas of the engineering, this work presents the stages of the project and construction of a wind tunnel for application in aerodynamic rehearsals. Among the several configurations of existent wind tunnels, opted to build open circuit, due to smaller construction complexity and installation; operational simplicity and cost reduced. Belonging to the type blower, to take advantage of a larger efficiency of the motor; and with diffusion so that flowed him of air it wins speed before reaching the section of rehearsals. The guidelines for project were: didactic practices: study of the layer it limits and analyze of the drainages on proof bodies with different geometries. For the pressure variation in the test section a connected manometer used a pitot tube. Quantitative and qualitative results showed to be satisfactory.

Keywords: wind tunnel, aerodynamics, air, airplane

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Authors: Fernanda A. Vechietti, Natália O. B. Muniz, Laura C. Treccani, Kurosch. Rezwan, Luis Alberto dos Santos

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CoCr alloys are widely used in prosthetic implants due to their excellent mechanical properties, such as good tensile strength, elastic modulus and wear resistance. Their biocompatibility and lack of corrosion are also prominent features of this alloy. One of the most effective and simple ways to protect metal’s surfaces are treatments, such as electrochemical oxidation by passivation, which is used as a protect release of metallic ions. Another useful treatment is the electropolishing, which is used to reduce the carbide concentration and protrusion at the implanted surface. Electropolishing is a cheap and effective method for treatment of implants, which generally has complex geometries. The purpose of this study is surface modification of the alloy CoCr(ASTM F90-09) by different methods: polishing, electro polishing, passivation and heat treatment for application as biomaterials. The modification of the surface was studied and characterized by SEM, profilometry, wettability and compared to the surface of the samples untreated. The heat treatment and of passivation increased roughness (0.477 µm and 0.825 µm) the samples in relation the sample electropolished and polished(0.131 µm and 0.274 µm) and were observed the improve wettability’s with the increase the roughness.

Keywords: biomaterial, CoCr, surface treatment, heat treatment, roughness

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Authors: Z. Ansari, M. R. M. Rejab, D. Bachtiar, J. P. Siregar

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This study focus on the compression and tensile properties of new and recycle square honeycombs structure from sugar palm fibre (SPF) and polylactic acid (PLA) composite. The end data will determine the failure strength and energy absorption for both new and recycle composite. The control SPF specimens were fabricated from short fibre co-mingled with PLA by using a bra-blender set at 180°C and 50 rpm consecutively. The mixture of 30% fibre and 70% PLA were later on the hot press at 180°C into sheets with thickness 3mm consecutively before being assembled into a sandwich honeycomb structure. An INSTRON tensile machine and Abaqus 6.13 software were used for mechanical test and finite element simulation. The percentage of error from the simulation and experiment data was 9.20% and 9.17% for both new and recycled product. The small error of percentages was acceptable due to the nature of the simulation model to be assumed as a perfect model with no imperfect geometries. The energy absorption value from new to recycled product decrease from 312.86kJ to 282.10kJ. With this small decrements, it is still possible to implement a recycle SPF/PLA composite into everyday usages such as a car's interior or a small size furniture.

Keywords: failure modes, numerical modelling, polylactic acid, sugar palm fibres

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Authors: Wenyu Guo, Malachy O’Rourke, Mark Bowkett, Michael Gilchrist

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Many devices for real-time monitoring of surface water have been developed in the past few years to provide early warning of pollutions and so to decrease the risk of environmental pollution efficiently. One of the most common methodologies used in the detection system is a colorimetric process, in which a container with fixed volume is filled with target ions and reagents to combine a colorimetric dye. The colorimetric ions can sensitively absorb a specific-wavelength radiation beam, and its absorbance rate is proportional to the concentration of the fully developed product, indicating the concentration of target nutrients in the pre-mixed water samples. In order to achieve precise and rapid detection effect, channels with dimensions in the order of micrometers, i.e., microfluidic systems have been developed and introduced into these diagnostics studies. Microfluidics technology largely reduces the surface to volume ratios and decrease the samples/reagents consumption significantly. However, species transport in such miniaturized channels is limited by the low Reynolds numbers in the regimes. Thus, the flow is extremely laminar state, and diffusion is the dominant mass transport process all over the regimes of the microfluidic channels. The objective of this present work has been to analyse the mixing effect and chemistry kinetics in a stop-flow microfluidic device measuring Nitride concentrations in fresh water samples. In order to improve the temporal resolution of the Nitride microfluidic sensor, we have used computational fluid dynamics to investigate the influence that the effectiveness of the mixing process between the sample and reagent within a microfluidic device exerts on the time to completion of the resulting chemical reaction. This computational approach has been complemented by physical experiments. The kinetics of the Griess reaction involving the conversion of sulphanilic acid to a diazonium salt by reaction with nitrite in acidic solution is set in the Laminar Finite-rate chemical reaction in the model. Initially, a methodology was developed to assess the degree of mixing of the sample and reagent within the device. This enabled different designs of the mixing channel to be compared, such as straight, square wave and serpentine geometries. Thereafter, the time to completion of the Griess reaction within a straight mixing channel device was modeled and the reaction time validated with experimental data. Further simulations have been done to compare the reaction time to effective mixing within straight, square wave and serpentine geometries. Results show that square wave channels can significantly improve the mixing effect and provides a low standard deviations of the concentrations of nitride and reagent, while for straight channel microfluidic patterns the corresponding values are 2-3 orders of magnitude greater, and consequently are less efficiently mixed. This has allowed us to design novel channel patterns of micro-mixers with more effective mixing that can be used to detect and monitor levels of nutrients present in water samples, in particular, Nitride. Future generations of water quality monitoring and diagnostic devices will easily exploit this technology.

Keywords: nitride detection, computational fluid dynamics, chemical kinetics, mixing effect

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Authors: Mohammad Salehi, Mohammad Erfan Doraki

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In this paper, airflow analysis inside a desktop computer case is performed by simulating computational fluid dynamics. The purpose is to investigate the cooling process of the central processing unit (CPU) with thermal capacities of 80 and 130 watts. The airflow inside the computer enclosure, selected from the microATX model, consists of the main components of heat production such as CPU, hard disk drive, CD drive, floppy drive, memory card and power supply unit; According to the amount of thermal power produced by the CPU with 80 and 130 watts of power, two different geometries have been used for a direct and radial heat sink. First, the independence of the computational mesh and the validation of the solution were performed, and after ensuring the correctness of the numerical solution, the results of the solution were analyzed. The simulation results showed that changes in CPU temperature and other components linearly increased with increasing CPU heat output. Also, the ambient air temperature has a significant effect on the maximum processor temperature.

Keywords: computational fluid dynamics, CPU cooling, computer case simulation, heat sink

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Authors: Pram Abhayawardhana, Ali Reza Nazmi, Hossein Najaf Zadeh

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This study examines the use of additive manufacturing (AM) to develop sustainable and intelligent agricultural formulations that can gradually release fertilisers. AM offers the ability to design customised formulations with precise geometries and controlled release properties while taking into account their mechanical, chemical, and environmental properties. The study specifically investigates the use of an aerogel matrix mixed with a potential fertiliser in agriculture. Highly porous 3D printed aerogel structures were designed to enable the slow release of fertilisers. The performance of the formulated mixture is evaluated against other commonly used materials for slow-release applications. The findings suggest that the 3D printed gel made has great potential for slow-release fertilisers, providing an environmentally friendly solution for agricultural practices. The combination of AM technology and sustainable materials can play a vital role in mitigating the negative environmental impact of traditional fertilisers, as well as improving the efficiency and sustainability of agricultural production.

Keywords: 3D printing, hydrogel, aerogel, fertiliser, agriculture

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Authors: Amani Alotaibi

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3D printing has emerged as a pivotal technique for scaffold development, particularly in the field of bone tissue regeneration, due to its ability to customize scaffolds to fit complex geometries of bone defects. Among the various methods available, fused deposition modeling (FDM) is particularly promising as it avoids the use of solvents or toxic chemicals during fabrication. This study investigates the effects of three key parameters, extrusion temperature, screw rotational speed, and deposition speed, on the crystallization and mechanical properties of polycaprolactone (PCL) scaffolds. Three extrusion temperatures (70°C, 80°C, and 90°C), three screw speeds (10 RPM, 15 RPM, and 20 RPM), and three deposition speeds (8 mm/s, 10 mm/s, and 12 mm/s) were evaluated. The scaffolds were characterized using X-ray diffraction (XRD), differential scanning calorimetry (DSC), and tensile testing to assess changes in crystallinity and mechanical properties. Additionally, the scaffolds were analyzed for crystal size and biocompatibility. The results demonstrated that increasing the extrusion temperature to 80°C, combined with a screw speed of 15 RPM and a deposition speed of 10 mm/s, significantly improved the crystallinity, compressive modulus, and thermal resistance of the PCL scaffolds. These findings suggest that by fine-tuning basic 3D printing parameters, it is possible to modulate the structural and mechanical properties of the scaffold, thereby enhancing its suitability for bone tissue regeneration.

Keywords: 3D printing, polymer, scaffolds, tissue engineering, crystallization

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Authors: Steven Ploetz, Andreas Lohmueller, Robert F. Singer

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The outstanding performance of aluminum matrix composites (AMCs) regarding stiffness/weight ratio makes AMCs attractive material for lightweight construction. Low-density boride compounds promise simultaneously an increase in stiffness and decrease in composite density. This is why boron carbide is chosen for composite manufacturing. The composites are fabricated with the stir casting process. To avoid gas entrapment during mixing and ensure nonporous composites, partial vacuum is adapted during particle feeding and stirring. Poor wettability of boron carbide with liquid aluminum hinders particle incorporation, but alloying elements such as magnesium and titanium could improve wettability and thus particle incorporation. Next to alloying elements, adapted stirring parameters and impeller geometries improve particle incorporation and enable homogenous particle distribution and high particle volume fractions of boron carbide. AMCs with up to 15 vol.% of boron carbide particles are produced via melt stirring, resulting in an increase in stiffness and strength.

Keywords: aluminum matrix composites, boron carbide, stiffness, stir casting

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Authors: Felix Givois, Nicolas R. Gauger, Matthias Kabel

Abstract:

The efficient digital material characterization is of great interest to many fields of application. It consists of the following three steps. First, a 3D reconstruction of 2D scans must be performed. Then, the resulting gray-value image of the material sample is enhanced by image processing methods. Finally, partial differential equations (PDE) are solved on the segmented image, and by averaging the resulting solutions fields, effective properties like stiffness or conductivity can be computed. Due to the high resolution of current CT images, the latter is typically performed with matrix-free solvers. Among them, a solver that uses the explicit formula of the Green-Eshelby operator in Fourier space has been proposed by Moulinec and Suquet. Its algorithmic, most complex part is the Fast Fourier Transformation (FFT). In our talk, we will discuss the potential quantum advantage that can be obtained by replacing the FFT with the Quantum Fourier Transformation (QFT). We will especially show that the data transfer for noisy intermediate-scale quantum (NISQ) devices can be improved by using appropriate boundary conditions for the PDE, which also allows using semi-classical versions of the QFT. In the end, we will compare the results of the QFT-based algorithm for simple geometries with the results of the FFT-based homogenization method.

Keywords: most likelihood amplitude estimation (MLQAE), numerical homogenization, quantum Fourier transformation (QFT), NISQ devises

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Authors: Aidan J. Bowes, Reaz Hasan

Abstract:

The automotive industry is continually aiming to develop the aerodynamics of car body design. This may be for a variety of beneficial reasons such as to increase speed or fuel efficiency by reducing drag. However recently there has been a greater amount of focus on wind noise produced while driving. Designers in this industry seek a combination of both simplicity of approach and overall effectiveness. This combined with the growing availability of commercial CFD (Computational Fluid Dynamics) packages is likely to lead to an increase in the use of RANS (Reynolds Averaged Navier-Stokes) based CFD methods. This is due to these methods often being simpler than other CFD methods, having a lower demand on time and computing power. In this investigation the effectiveness of turbulent flow and acoustic noise prediction using RANS based methods has been assessed for different wing mirror geometries. Three different RANS based models were used, standard k-ε, realizable k-ε and k-ω SST. The merits and limitations of these methods are then discussed, by comparing with both experimental and numerical results found in literature. In general, flow prediction is fairly comparable to more complex LES (Large Eddy Simulation) based methods; in particular for the k-ω SST model. However acoustic noise prediction still leaves opportunities for more improvement using RANS based methods.

Keywords: acoustics, aerodynamics, RANS models, turbulent flow

Procedia PDF Downloads 446

Authors: M. Akhondizadeh, Mohsen Khajoei, Mojtaba Khajoei

Abstract:

The purpose of the present work was the design of a towing machine which was decided to be manufactured by Arman Gohar-e-Sirjan company in the Gol-e-Gohar iron ore complex in Iran. The load analysis has been conducted to determine the static and dynamic loads at the critical conditions. The inertial forces due to the velocity increment and road bump have been considered in load evaluation. The form of loading of the present machine is hauling and/or conveying the mineral machines on the mini ramp. Several stages of these forms of loading, from the initial touch of the tow and carried machine to the final position, have been assessed to determine the critical state. The stress analysis has been performed by the ANSYS software. Several geometries for the main load-carrying elements have been analyzed to have the optimum design by the minimum weight of the structure. Finally, a structure with a total weight of 38 tons has been designed with a static load-carrying capacity of 80 tons by considering the 40 tons additional capacity for dynamic effects. The stress analysis for 120 tons load gives the minimum safety factor of 1.18.

Keywords: mechanical design, stress analysis, tow structure, dynamic load, static load

Procedia PDF Downloads 107

Authors: Alexander V. Spirov, David M. Holloway, Ekaterina M. Myasnikova

Abstract:

Segmentation of the early Drosophila embryo results from the dynamic establishment of spatial gene expression patterns. Patterning occurs on an embryo geometry which is a 'deformed' prolate ellipsoid, with anteroposterior and dorsal-ventral major and minor axes, respectively. Patterning is largely independent along each axis, but some interaction can be seen in the 'bending' of the segmental expression stripes. This interaction is not well understood. In this report, we investigate how 3D geometrical features of the early embryo affect the segmental expression patterning. Specifically, we study the effect of geometry on formation of the Bicoid primary morphogenetic gradient. Our computational results demonstrate that embryos with a much longer ventral than dorsal surface ('bellied') can produce curved Bicoid concentration contours which could activate curved stripes in the downstream pair-rule segmentation genes. In addition, we show that having an extended source for Bicoid in the anterior of the embryo may be necessary for producing the observed exponential form of the Bicoid gradient along the anteroposterior axis.

Keywords: Drosophila embryo, bicoid morphogenetic gradient, exponential expression profile, expression surface form, segmentation genes, 3D modelling

Procedia PDF Downloads 274