Search results for: Geometry of quantum entanglement

Authors: Fei Ye, Åsa Barrefelt, Manuchehr Abedi-Valugerdi, Khalid M. Abu-Salah, Salman A. Alrokayan, Mamoun Muhammed, Moustapha Hassan

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With appropriate encapsulation in functional nanoparticles drugs are more stable in physiological environment and the kinetics of the drug can be more carefully controlled and monitored. Furthermore, targeted drug delivery can be developed to improve chemotherapy in cancer treatment, not only by enhancing intracellular uptake by target cells but also by reducing the adverse effects in non-target organs. Inorganic imaging agents, delivered together with anti-cancer drugs, enhance the local imaging contrast and provide precise diagnosis as well as evaluation of therapy efficacy. We have developed biodegradable polymeric vesicles as a nanocarrier system for multimodal bio-imaging and anticancer drug delivery. The poly (lactic-co-glycolic acid) PLGA) vesicles were fabricated by encapsulating inorganic imaging agents of superparamagnetic iron oxide nanoparticles (SPION), manganese-doped zinc sulfide (MN:ZnS) quantum dots (QDs) and the anticancer drug busulfan into PLGA nanoparticles via an emulsion-evaporation method. T2-weighted magnetic resonance imaging (MRI) of PLGA-SPION-Mn:ZnS phantoms exhibited enhanced negative contrast with r2 relaxivity of approximately 523 s-1 mM-1 Fe. Murine macrophage (J774A) cellular uptake of PLGA vesicles started fluorescence imaging at 2 h and reached maximum intensity at 24 h incubation. The drug delivery ability PLGA vesicles was demonstrated in vitro by release of busulfan. PLGA vesicles degradation was studied in vitro, showing that approximately 32% was degraded into lactic and glycolic acid over a period of 5 weeks. The biodistribution of PLGA vesicles was investigated in vivo by MRI in a rat model. Change of contrast in the liver could be visualized by MRI after 7 min and maximal signal loss detected after 4 h post-injection of PLGA vesicles. Histological studies showed that the presence of PLGA vesicles in organs was shifted from the lungs to the liver and spleen over time.

Keywords: biodegradable polymers, multifunctional nanoparticles, quantum dots, anticancer drugs

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Authors: Archana Gupta, Rajesh Kumar

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The chemistry of chalcones has generated intensive scientific studies throughout the world. Especially, interest has been focused on the synthesis and biodynamic activities of chalcones. The blue light transmittance, excellent crystallizability and the two planar rings connected through a conjugated double bond show that chalcone derivatives are superior nonlinear organic compounds. 3-(2-Chloro-6-fluoro¬phen¬yl)-1-(2-thien¬yl) prop-2-en-1-one, 3-(2, 4- Dichlorophenyl) – 1 - (4-methylphenyl) – prop -2-en-1-one, (2E)-3-[4-(methylsulfanyl) phenyl]-1-(4-nitrophenyl) prop-2-en-1-one are some chalcone derivatives exhibiting non linear optical (NLO) properties. NLO materials have been extensively investigated in recent years as they are the key elements for photonic technologies of optical communication, optical interconnect oscillator, amplifier, frequency converter etc. Due to their high molecular hyperpolarizabilities, organic materials display a number of significant NLO properties. Experimental measurements and theoretical calculations on molecular hyperpolarizability β have become one of the key factors in the design of second order NLO materials. Theoretical determination of hyperpolarizability is quite useful both in understanding the relationship between the molecular structure and NLO properties. It also provides a guideline to experimentalists for the design and synthesis of organic NLO materials. Quantum-chemical calculations have made an important contribution to the understanding of the electronic polarization underlying the molecular NLO processes and the establishment of structure–property relationships. In the present investigation, the detailed vibrational analysis of some chalcone derivatives is taken up to understand the correlation of the charge transfer interaction and the NLO activity of the molecules based on density functional theory calculations. The vibrational modes contributing toward the NLO activity have been identified and analyzed. Rather large hyperpolarizability derived by theoretical calculations suggests the possible future use of these compounds for non-linear optical applications. The study suggests the importance of π - conjugated systems for non-linear optical properties and the possibility of charge transfer interactions. We hope that the results of the present study of chalcone derivatives are of assistance in development of new efficient materials for technological applications.

Keywords: hyperpolarizability, molecular structure, NLO material, quantum chemical calculations

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Authors: Xi Gu, Guan Heng Yeoh, Victoria Timchenko

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In the current work, a three-dimensional geometry of a 75% stenosed blood vessel is analysed. Large eddy simulation (LES) with the help of a dynamic subgrid scale Smagorinsky model is applied to model the turbulent pulsatile flow. The geometry, the transmural pressure and the properties of the blood and the elastic boundary were based on clinical measurement data. For the flexible wall model, a thin solid region is constructed around the 75% stenosed blood vessel. The deformation of this solid region was modelled as a deforming boundary to reduce the computational cost of the solid model. Fluid-structure interaction is realised via a two-way coupling between the blood flow modelled via LES and the deforming vessel. The information of the flow pressure and the wall motion was exchanged continually during the cycle by an arbitrary lagrangian-eulerian method. The boundary condition of current time step depended on previous solutions. The fluctuation of the velocity in the post-stenotic region was analysed in the study. The axial velocity at normalised position Z=0.5 shows a negative value near the vessel wall. The displacement of the elastic boundary was concerned in this study. In particular, the wall displacement at the systole and the diastole were compared. The negative displacement at the stenosis indicates a collapse at the maximum velocity and the deceleration phase.

Keywords: Large Eddy Simulation, Fluid Structural Interaction, constricted artery, Computational Fluid Dynamics

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Authors: Jung Park, Anca Mazare, Klaus Von Der Mark, Patrik Schmuki

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In clinical application of TiO2 implants on tooth and hip replacement, migration, adhesion and differentiation of neighboring mesenchymal stem cells onto implant surfaces are critical steps for successful bone regeneration. In a recent decade, accumulated attention has been paid on nanoscale electrochemical surface modifications on TiO2 layer for improving bone-TiO2 surface integration. We generated, on titanium surfaces, self-assembled layers of vertically oriented TiO2 nanotubes with defined diameters between 15 and 100 nm and here we show that mesenchymal stem cells finely sense TiO2 nanotubular geometry and quickly decide their cell fate either to differentiation into osteoblasts or to programmed cell death (apoptosis) on TiO2 nanotube layers. These cell fate decisions are critically dependent on nanotube size differences (15-100nm in diameters) of TiO2 nanotubes sensing by integrin clustering. We further demonstrate that nanoscale topography-sensing is feasible not only in mesenchymal stem cells but rather seems as generalized nanoscale microenvironment-cell interaction mechanism in several cell types composing bone tissue network including osteoblasts, osteoclast, endothelial cells and hematopoietic stem cells. Additionally we discuss the synergistic effect of simultaneous stimulation by nanotube-bound growth factor and nanoscale topographic cues on enhanced bone regeneration.

Keywords: TiO2 nanotube, stem cell fate decision, nano-scale microenvironment, bone regeneration

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Authors: M. Benzerara, B. Redjel, B. Kebaili

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The cracking of the concrete is a more crucial problem with the development of the complex structures related to technological progress. The projections in the knowledge of the breaking process make it possible today for better prevention of the risk of the fracture. The breaking strength brutal of a quasi-fragile material like the concrete called Toughness is measured by a breaking value of the factor of the intensity of the constraints K1C for which the crack is propagated, it is an intrinsic property of the material. Many studies reported in the literature treating of the concrete were carried out on specimens which are in fact inadequate compared to the intrinsic characteristic to identify. We started from this established fact, in order to compare the evolution of the parameter of toughness K1C measured by calling upon ordinary concrete specimens of three prismatic geometries different (10*10*40) Cm3, (12*12*60) Cm3 & (5*20*120) Cm3 containing from the side notches various depths simulating of the cracks was set up.The notches are carried out using triangular pyramidal plates into manufactured out of sheet coated placed at the center of the specimens at the time of the casting, then withdrawn to leave the trace of a crack. The tests are carried out in 3 points bending test in mode 1 of fracture, by using the techniques of mechanical fracture. The evolution of the parameter of toughness K1C measured with the three geometries specimens gives almost the same results. They are acceptable and return in the beach of the results determined by various researchers (toughness of the ordinary concrete turns to the turn of the 1 MPa √m). These results inform us about the presence of an economy on the level of the geometry specimen (5*20*120) Cm3, therefore, to use plates specimens later if one wants to master the toughness of this material complexes, astonishing but always essential that is the concrete.

Keywords: concrete, fissure, specimen, toughness

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Authors: Mohamad Saab, Florent Real, Francois Virot, Laurent Cantrel, Valerie Vallet

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All spent nuclear fuel reprocessing plants use the PUREX process (Plutonium Uranium Refining by Extraction), which is a liquid-liquid extraction method. The organic extracting solvent is a mixture of tri-n-butyl phosphate (TBP) and hydrocarbon solvent such as hydrogenated tetra-propylene (TPH). By chemical complexation, uranium and plutonium (from spent fuel dissolved in nitric acid solution), are separated from fission products and minor actinides. During a normal extraction operation, uranium is extracted in the organic phase as the UO₂(NO₃)₂(TBP)₂ complex. The TBP solvent can form an explosive mixture called red oil when it comes in contact with nitric acid. The formation of this unstable organic phase originates from the reaction between TBP and its degradation products on the one hand, and nitric acid, its derivatives and heavy metal nitrate complexes on the other hand. The decomposition of the red oil can lead to violent explosive thermal runaway. These hazards are at the origin of several accidents such as the two in the United States in 1953 and 1975 (Savannah River) and, more recently, the one in Russia in 1993 (Tomsk). This raises the question of the exothermicity of reactions that involve TBP and all other degradation products, and calls for a better knowledge of the underlying chemical phenomena. A simulation tool (Alambic) is currently being developed at IRSN that integrates thermal and kinetic functions related to the deterioration of uranyl nitrates in organic and aqueous phases, but not of the n-butyl phosphate. To include them in the modeling scheme, there is an urgent need to obtain the thermodynamic and kinetic functions governing the deterioration processes in liquid phase. However, little is known about the thermodynamic properties, like standard enthalpies of formation, of the n-butyl phosphate molecules and of the UO₂(NO₃)₂(TBP)₂ UO₂(NO₃)₂(HDBP)(TBP) and UO₂(NO₃)₂(HDBP)₂ complexes. In this work, we propose to estimate the thermodynamic properties with Quantum Methods (QM). Thus, in the first part of our project, we focused on the mono, di, and tri-butyl complexes. Quantum chemical calculations have been performed to study several reactions leading to the formation of mono-(H₂MBP), di-(HDBP), and TBP in gas and liquid phases. In the gas phase, the optimal structures of all species were optimized using the B3LYP density functional. Triple-ζ def2-TZVP basis sets were used for all atoms. All geometries were optimized in the gas-phase, and the corresponding harmonic frequencies were used without scaling to compute the vibrational partition functions at 298.15 K and 0.1 Mpa. Accurate single point energies were calculated using the efficient localized LCCSD(T) method to the complete basis set limit. Whenever species in the liquid phase are considered, solvent effects are included with the COSMO-RS continuum model. The standard enthalpies of formation of TBP, HDBP, and H2MBP are finally predicted with an uncertainty of about 15 kJ mol⁻¹. In the second part of this project, we have investigated the fundamental properties of three organic species that mostly contribute to the thermal runaway: UO₂(NO₃)₂(TBP)₂, UO₂(NO₃)₂(HDBP)(TBP), and UO₂(NO₃)₂(HDBP)₂ using the same quantum chemical methods that were used for TBP and its derivatives in both the gas and the liquid phase. We will discuss the structures and thermodynamic properties of all these species.

Keywords: PUREX process, red oils, quantum chemical methods, hydrolysis

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Authors: Jiyaul Haque, Vandana Srivastava, M. A. Quraishi

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The amino acids based corrosion inhibitors 2-(3-(carboxymethyl)-1H-imidazol-3-ium-1-yl) acetate (Z-1),2-(3-(1-carboxyethyl)-1H-imidazol-3-ium-1-yl) propanoate (Z-2) and 2-(3-(1-carboxy-2-phenylethyl)-1H-imidazol-3-ium-1-yl)-3- phenylpropanoate (Z-3) were synthesized by the reaction of amino acids, glyoxal and formaldehyde, and characterized by the FTIR and NMR spectroscopy. The corrosion inhibition performance of synthesized inhibitors was studied by electrochemical (EIS and PDP), surface and DFT methods. The results show, the studied Z-1, Z-2 and Z-3 are effective inhibitors, showed the maximum inhibition efficiency of 88.52 %, 89.48 and 96.08% at concentration 200ppm, respectively. The results of potentiodynamic polarization (PDP) study showed that Z-1 act as a cathodic inhibitor, while Z-2 and Z-3 act as mixed type inhibitors. The results of electrochemical impedance spectroscopy (EIS) studies showed that zwitterions inhibit the corrosion through adsorption mechanism. The adsorption of synthesized zwitterions on the mild steel surface was followed the Langmuir adsorption isotherm. The formation of zwitterions film on mild steel surface was confirmed by the scanning electron microscope (SEM) and energy-dispersive X-ray spectroscopy (EDX). The quantum chemical parameters were used to study the reactivity of inhibitors and supported the experimental results. An inhibitor adsorption model is proposed.

Keywords: electrochemical impedance spectroscopy, green corrosion inhibitors, mild steel, SEM, quantum chemical calculation, zwitterions

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Authors: Amin Moradi, Maryam Moeini

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It is a widely held view that Ghiyath al-Din Jamshid-e-Kashani, also known as al-Kashi (1380-1429 CE), was the first who played a significant role in the interaction between mathematicians and architects by introducing theoretical knowledge in Islamic architecture. In academic discourses, geometric rules extracted from his splendid volume titled as Key of Arithmetic has uncritically believed by historians of architecture to contemplate the whole process of arch design all throughout the Islamic buildings. His theories tried to solve the fundamental problem of structural design and to understand what makes an Islamic structure safe or unsafe. As a result, al-Kashi arrived at the conclusion that a safe state of equilibrium is achieved through a specific geometry as a rule. This paper reassesses the stability of al-Kashi's systematized principal forms to evaluate the logic of his hypothesis with a special focus on large spans. Besides the empirical experiences of the author in masonry constructions, the finite element approach was proposed considering the current standards in order to get a better understanding of the validity of geometric rules proposed by al-Kashi for the equilibrium conditions of Islamic masonry arches and vaults. The state of damage of his reference arches under loading condition confirms beyond any doubt that his conclusion of the geometrical configuration measured through his treaties present some serious operational limits and do not go further than some individualized mathematical hypothesis. Therefore, the nature of his mathematical studies regarding Islamic arches is in complete contradiction with the practical knowledge of construction methodology.

Keywords: Jamshid al-Kashani, Islamic architecture, Islamic geometry, construction equilibrium, collapse mechanism

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Authors: K. Rana, H.A.Saeed, S. Zahir

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Inter Laminar Shear Stress (ILSS) is a main key parameter which quantify the properties of composite materials. These properties can ascertain the use of material for a specific purpose like aerospace, automotive etc. A modelling approach for determination of ILSS is presented in this paper. Geometric modelling of composite material is performed in TEXGEN software where reinforcement, cured matrix and their interfaces are modelled separately as per actual geometry. Mechanical properties of matrix and reinforcements are modelled separately which incorporated anisotropy in the real world composite material. ASTM D2344 is modelled in ANSYS for ILSS. In macroscopic analysis model approximates the anisotropy of the material and uses orthotropic properties by applying homogenization techniques. Shear Stress analysis in that case does not show the actual real world scenario and rather approximates it. In this paper actual geometry and properties of reinforcement and matrix are modelled to capture the actual stress state during the testing of samples as per ASTM standards. Testing of samples is also performed in order to validate the results. Fibre volume fraction of yarn is determined by image analysis of manufactured samples. Fibre volume fraction data is incorporated into the numerical model for correction of transversely isotropic properties of yarn. A comparison between experimental and simulated results is presented.

Keywords: ILSS, FEA, micromechanical, fibre volume fraction, image analysis

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Authors: Rajesh Kumar Ulaganathan, Yi-Ying Lu, Chia-Jung Kuo, Srinivasa Reddy Tamalampudi, Raman Sankar, Fang Cheng Chou, Yit-Tsong Chen

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In this paper, we report the optoelectronic properties of multi-layered GeS nanosheets (~28 nm thick)-based field-effect transistors (called GeS-FETs). The multi-layered GeS-FETs exhibit remarkably high photoresponsivity of Rλ ~ 206 AW-1 under illumination of 1.5 µW/cm2 at  = 633 nm, Vg = 0 V, and Vds = 10 V. The obtained Rλ ~ 206 AW-1 is excellent as compared with a GeS nanoribbon-based and the other family members of group IV-VI-based photodetectors in the two-dimensional (2D) realm, such as GeSe and SnS2. The gate-dependent photoresponsivity of GeS-FETs was further measured to be able to reach Rλ ~ 655 AW-1 operated at Vg = -80 V. Moreover, the multi-layered GeS photodetector holds high external quantum efficiency (EQE ~ 4.0 × 104 %) and specific detectivity (D* ~ 2.35 × 1013 Jones). The measured D* is comparable to those of the advanced commercial Si- and InGaAs-based photodiodes. The GeS photodetector also shows an excellent long-term photoswitching stability with a response time of ~7 ms over a long period of operation (>1 h). These extraordinary properties of high photocurrent generation, broad spectral range, fast response, and long-term stability make the GeS-FET photodetector a highly qualified candidate for future optoelectronic applications.

Keywords: germanium sulfide, photodetector, photoresponsivity, external quantum efficiency, specific detectivity

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Authors: Trunal Bhujangrao, Catherine Froustey, Fernando Veiga, Philippe Darnis, Franck Girot Mata

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The understanding of the material behavior under shear loading has great importance for a researcher in manufacturing processes like cutting, machining, milling, turning, friction stir welding, etc. where the material experiences large deformation at high temperature. For such material behavior analysis, hot shear tests provide a useful means to investigate the evolution of the microstructure at a wide range of temperature and to improve the material behavior model. Shear tests can be performed by direct shear loading (e.g. torsion of thin-walled tubular samples), or appropriate specimen design to convert a tensile or compressive load into shear (e.g. simple shear tests). The simple shear tests are straightforward and designed to obtained very large deformation. However, many of these shear tests are concerned only with the elastic response of the material. It is becoming increasingly important to capture a plastic response of the material. Plastic deformation is significantly more complex and is known to depend more heavily on the strain rate, temperature, deformation, etc. Besides, there is not enough work is done on high-temperature shear loading, because of geometrical instability occurred during the plastic deformation. The aim of this study is to design a new shear tensile specimen geometry to convert the tensile load into dominant shear loading under plastic deformation. Design of the specimen geometry is based on FEM. The material used in this paper is AA7075 alloy, tested quasi statically under elevated temperature. Finally, the microstructural changes taking place during

Keywords: AA7075 alloy, dynamic recrystallization, edge effect, large strain, shear tensile test

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Authors: Mayesha Tahsin, A.S. Mollah

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Recently, a 1.5x1.5 inch NaI(Tl) detector based gamma-ray spectroscopy system has been installed in the laboratory of the Nuclear Science and Engineering Department of the Military Institute of Science and Technology for radioactivity detection purposes. The newly installed NaI(Tl) detector has a circular lead shield of 22 mm width. An important consideration of any gamma-ray spectroscopy is the minimization of natural background radiation not originating from the radioactive sample that is being measured. Natural background gamma-ray radiation comes from naturally occurring or man-made radionuclides in the environment or from cosmic sources. Moreover, the main problem with this system is that it is not suitable for measurements of radioactivity with a large sample container like Petridish or Marinelli beaker geometry. When any laboratory installs a new detector or/and new shield, it “must” first carry out quality and performance tests for the detector and shield. This paper describes a new portable shielding system with lead that can reduce the background radiation. Intensity of gamma radiation after passing the shielding will be calculated using shielding equation I=Ioe-µx where Io is initial intensity of the gamma source, I is intensity after passing through the shield, µ is linear attenuation coefficient of the shielding material, and x is the thickness of the shielding material. The height and width of the shielding will be selected in order to accommodate the large sample container. The detector will be surrounded by a 4π-geometry low activity lead shield. An additional 1.5 mm thick shield of tin and 1 mm thick shield of copper covering the inner part of the lead shielding will be added in order to remove the presence of characteristic X-rays from the lead shield.

Keywords: shield, NaI (Tl) detector, gamma radiation, intensity, linear attenuation coefficient

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Authors: Farshid Fathinia

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This paper examines numerically the laminar steady magneto-hydrodynamic mixed convection flow and heat transfer in a wavy lid-driven cavity filled with water-Al2O3 nanofluid using FDM method. The left and right sidewalls of the cavity have a wavy geometry and are maintained at a cold and hot temperature, respectively. The top and bottom walls are considered flat and insulated while, the bottom wall moves from left to right direction with a uniform lid-driven velocity. A magnetic field is applied vertically downward on the bottom wall of the cavity. Based on the numerical results, the effects of the dominant parameters such as Rayleigh number, Hartmann number, solid volume fraction, and wavy wall geometry parameters are examined. The numerical results are obtained for Hartmann number varying as 0 ≤ Ha ≤ 0.6, Rayleigh numbers varying as 103≤ Ra ≤105, and the solid volume fractions varying as 0 ≤ φ ≤ 0.0003. Comparisons with previously published numerical works on mixed convection in a nanofluid filled cavity are performed and good agreements between the results are observed. It is found that the flow circulation and mean Nusselt number decrease as the solid volume fraction and Hartmann number increase. Moreover, the convection enhances when the amplitude ratio of the wavy surface increases. The results also show that both the flow and thermal fields are significantly affected by the amplitude ratio (i.e., wave form) of the wavy wall.

Keywords: nanofluid, mixed convection, magnetic field, wavy cavity, lid-driven, SPH method

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Authors: Didem Venus Yildiz, Murat Hocaoglu, Murat Dursun, Taner Akkan

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The shoulder joint is a more complex structure than the hip or knee joints. In addition to the overall complexity of the shoulder joint, two different factors influence the insufficient outcome of shoulder replacement: the shoulder prosthesis design is far from fully developed and it is difficult to place these shoulder prosthesis due to shoulder anatomy. The glenohumeral joint is the most complex joint of the human shoulder. There are various treatments for shoulder failures such as total shoulder arthroplasty, reverse total shoulder arthroplasty. Due to its reverse design than normal shoulder anatomy, reverse total shoulder arthroplasty has different physiological and biomechanical properties. Post-operative achievement of this arthroplasty is depend on improved design of reverse total shoulder prosthesis. Designation achievement can be increased by several biomechanical and computational analysis. In this study, data of human both shoulders with right side fracture was collected by 3D Computer Tomography (CT) machine in dicom format. This data transferred to 3D medical image processing software (Mimics Materilise, Leuven, Belgium) to reconstruct patient’s left and right shoulders’ bones geometry. Provided 3D geometry model of the fractured shoulder was used to constitute of reverse total shoulder prosthesis by 3-matic software. Finite element (FE) analysis was conducted for comparison of intact shoulder and prosthetic shoulder in terms of stress distribution and displacements. Body weight physiological reaction force of 800 N loads was applied. Resultant values of FE analysis was compared for both shoulders. The analysis of the performance of the reverse shoulder prosthesis could enhance the knowledge of the prosthetic design.

Keywords: reverse shoulder prosthesis, biomechanics, finite element analysis, 3D printing

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Authors: Włodzimierz Lewandowski, Renata Świsłocka, Aleksandra Golonko, Grzegorz Świderski, Monika Kalinowska

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Caffeic acid (3,4-dihydroxycinnamic) is distributed in a free form or as ester conjugates in many fruits, vegetables and seasonings including plants used for medical purpose. Caffeic acid is present in propolis – a substance with exceptional healing properties used in natural medicine since ancient times. The antioxidant, antibacterial, antiinflammatory and anticarcinogenic properties of caffeic acid are widely described in the literature. The biological activity of chemical compounds can be modified by the synthesis of their derivatives or metal complexes. The structure of the compounds determines their biological properties. This work is a continuation of the broader topic concerning the investigation of the correlation between the electronic charge distribution and biological (anticancer and antioxidant) activity of the chosen phenolic acids and their metal complexes. In the framework of this study the synthesis of new metal complexes of sodium, magnesium, aluminium, iron (III) ruthenium (III) and osmium (III) with caffeic acid was performed. The spectroscopic properties of these compounds were studied by means of FT-IR, FT-Raman, UV-Vis, ¹H and ¹³C NMR. The quantum-chemical calculations (at B3LYP/LAN L2DZ level) of caffeic acid and selected complexes were done. Moreover the antioxidant properties of synthesized complexes were studied in relation to selected stable radicals (method of reduction of DPPH and method of reduction of ABTS). On the basis of the differences in the number, intensity and locations of the bands from the IR, Raman, UV/Vis and NMR spectra of caffeic acid and its metal complexes the effect of metal cations on the electronic system of ligand was discussed. The geometry, theoretical spectra and electronic charge distribution were calculated by the use of Gaussian 09 programme. The geometric aromaticity indices (Aj – normalized function of the variance in bond lengths; BAC - bond alternation coefficient; HOMA – harmonic oscillator model of aromaticity and I₆ – Bird’s index) were calculated and the changes in the aromaticity of caffeic acid and its complexes was discussed. This work was financially supported by National Science Centre, Poland, under the research project number 2014/13/B/NZ7/02-352.

Keywords: antioxidant properties, caffeic acid, metal complexes, spectroscopic methods

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Authors: Yun Sun, Meng Xun, Jingtao Zhou, Ming Li, Qiang Kan, Zhi Jin, Xinyu Liu, Dexin Wu

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Higher speed short-wavelength vertical-cavity surface-emitting lasers (VCSELs) working at high temperature are required for future optical interconnects. In this work, the high-speed 850 nm VCSELs are designed, fabricated and characterized. The temperature dependent static and dynamic performance of devices are investigated by using current-power-voltage and small signal modulation measurements. Temperature-stable high-speed properties are obtained by employing highly strained multiple quantum wells and short cavity length of half wavelength. The temperature dependent photon lifetimes and carrier radiative times are determined from damping factor and resonance frequency obtained by fitting the intrinsic optical bandwidth with the two-pole transfer function. In addition, an analytical theoretical model including the strain effect is development based on model-solid theory. The calculation results indicate that the better high temperature performance of VCSELs can be attributed to the strong confinement of holes in the quantum wells leading to enhancement of the carrier transit time.

Keywords: vertical cavity surface emitting lasers, high speed modulation, optical interconnects, semiconductor lasers

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Authors: Payam Haghparast, Mikhail V. Sorin, Hakim Nesreddine

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The complex oblique shock phenomenon can be simply assumed as a normal shock at the constant area section to simulate a sharp pressure increase and velocity decrease in 1-D thermodynamic models. The assumed normal shock location is one of the greatest sources of error in ejector thermodynamic models. Most researchers consider an arbitrary location without justifying it. Our study compares the effect of normal shock place on ejector dimensions in 1-D models. To this aim, two different ejector experimental test benches, a constant area-mixing ejector (CAM) and a constant pressure-mixing (CPM) are considered, with different known geometries, operating conditions and working fluids (R245fa, R141b). In the first step, in order to evaluate the real value of the efficiencies in the different ejector parts and critical back pressure, a CFD model was built and validated by experimental data for two types of ejectors. These reference data are then used as input to the 1D model to calculate the lengths and the diameters of the ejectors. Afterwards, the design output geometry calculated by the 1D model is compared directly with the corresponding experimental geometry. It was found that there is a good agreement between the ejector dimensions obtained by the 1D model, for both CAM and CPM, with experimental ejector data. Furthermore, it is shown that normal shock place affects only the constant area length as it is proven that the inlet normal shock assumption results in more accurate length. Taking into account previous 1D models, the results suggest the use of the assumed normal shock location at the inlet of the constant area duct to design the supersonic ejectors.

Keywords: 1D model, constant area-mixing, constant pressure-mixing, normal shock location, ejector dimensions

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Authors: Omid Tavasoli, Mahmoud Ghazavi

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A numerical analysis of drivability of piles in different geometry is presented. In this paper, a three-dimensional finite difference analysis for plastic point extension and soil compaction in the effect of pile driving is analyzed. Four pile configurations such as cylindrical pile, fully tapered pile, T-C pile consists of a top tapered segment and a lower cylindrical segment and C-T pile has a top cylindrical part followed by a tapered part are investigated. All piles which driven up to a total penetration depth of 16 m have the same length with equivalent surface area and approximately with identical material volumes. An idealization for pile-soil system in pile driving is considered for this approach. A linear elastic material is assumed to model the vertical pile behaviors and the soil obeys the elasto-plastic constitutive low and its failure is controlled by the Mohr-Coulomb failure criterion. A slip which occurred at the pile-soil contact surfaces along the shaft and the toe in pile driving procedures is simulated with interface elements. All initial and boundary conditions are the same in all analyses. Quiet boundaries are used to prevent wave reflection in the lateral and vertical directions for the soil. The results obtained from numerical analyses were compared with available other numerical data and laboratory tests, indicating a satisfactory agreement. It will be shown that with increasing the angle of taper, the permanent piles toe settlement increase and therefore, the extension of plastic points increase. These are interesting phenomena in pile driving and are on the safe side for driven piles.

Keywords: pile driving, finite difference method, non-uniform piles, pile geometry, pile set, plastic points, soil compaction

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Authors: Jiajia Yao, Guanlin Wu, Fang Liu, Junshuai Xue, Yue Hao

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This study reports on the epitaxial growth of a GaN-based resonant tunneling diode (RTD) structure with stable and repeatable double negative differential resistance (NDR) characteristics at room temperature on a c-plane GaN-on-sapphire template using plasma-assisted molecular beam epitaxy (PA-MBE) technology. In this structure, two independent AlN/GaN RTDs are epitaxially connected in series in the vertical growth direction through a silicon-doped GaN layer. As the collector electrode bias voltage increases, the two RTDs respectively align the ground state energy level in the quantum well with the 2DEG energy level in the emitter accumulation well to achieve quantum resonant tunneling and then reach the negative differential resistance (NDR) region. The two NDR regions exhibit similar peak current densities and peak-to-valley current ratios, which are 230 kA/cm² and 249 kA/cm², 1.33 and 1.38, respectively, for a device with a collector electrode mesa diameter of 1 µm. The consistency of the NDR is much higher than the results of on-chip discrete RTD device interconnection, resulting from the smaller chip area, fewer interconnect parasitic parameters, and less process complexity. The methods and results presented in this paper show the brilliant prospects of GaN RTDs in the development of multi-value logic digital circuits.

Keywords: MBE, AlN/GaN, RTDs, double NDR

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Authors: Mohammad R. Kavian Nezhad, Carlos F. Lange, Brian A. Fleck

Abstract:

This research presents the validation study of a computational fluid dynamics (CFD) model developed to simulate the scalar dispersion emitted from rooftop sources around the buildings at the University of Alberta North Campus. The ANSYS CFX code was used to perform the numerical simulation of the wind regime and pollutant dispersion by solving the 3D steady Reynolds-averaged Navier-Stokes (RANS) equations on a building-scale high-resolution grid. The validation study was performed in two steps. First, the CFD model performance in 24 cases (eight wind directions and three wind speeds) was evaluated by comparing the predicted flow fields with the available data from the previous measurement campaign designed at the North Campus, using the standard deviation method (SDM), while the estimated results of the numerical model showed maximum average percent errors of approximately 53% and 37% for wind incidents from the North and Northwest, respectively. Good agreement with the measurements was observed for the other six directions, with an average error of less than 30%. In the second step, the reliability of the implemented turbulence model, numerical algorithm, modeling techniques, and the grid generation scheme was further evaluated using the Mock Urban Setting Test (MUST) dispersion dataset. Different statistical measures, including the fractional bias (FB), the geometric mean bias (MG), and the normalized mean square error (NMSE), were used to assess the accuracy of the predicted dispersion field. Our CFD results are in very good agreement with the field measurements.

Keywords: CFD, plume dispersion, complex urban geometry, validation study, wind flow

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Authors: R. Vasireddi, J. Kruse, M. Vakili, M. Trebbin

Abstract:

Here we present a gas dynamic virtual nozzle (GDVN) based microfluidic jetting devices for spinning of nano/microfibers. The device is fabricated by soft lithography techniques and is based on the principle of a GDVN for precise three-dimensional gas focusing of the spinning solution. The nozzle device is used to produce micro/nanofibers of a perfluorinated terpolymer (THV), which were collected on an aluminum substrate for scanning electron microscopy (SEM) analysis. The influences of air pressure, polymer concentration, flow rate and nozzle geometry on the fiber properties were investigated. It was revealed that surface properties are controlled by air pressure and polymer concentration while the diameter and shape of the fibers are influenced mostly by the concentration of the polymer solution and pressure. Alterations of the nozzle geometry had a negligible effect on the fiber properties, however, the jetting stability was affected. Round and flat fibers with differing surface properties from craters, grooves to smooth surfaces could be fabricated by controlling the above-mentioned parameters. Furthermore, the formation of surface roughness was attributed to the fast evaporation rate and velocity (mis)match between the polymer solution jet and the surrounding air stream. The diameter of the fibers could be tuned from ~250 nm to ~15 µm. Because of the simplicity of the setup, the precise control of the fiber properties, access to biocompatible nanofiber fabrication and the easy scale-up of parallel channels for high throughput, this method offers significant benefits compared to existing solution-based fiber production methods.

Keywords: gas dynamic virtual nozzle (GDVN) principle, microfluidic device, spinning, uniform nanofibers

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Authors: A. B. Chehreh, M. Grätzel, M. Klein, J. P. Bergmann, F. Walther

Abstract:

Friction stir welding (FSW) is an advantageous method in the thermal joining processes, featuring the welding of various dissimilar and similar material combinations, joining temperatures below the melting point which prevents irregularities such as pores and hot cracks as well as high strengths mechanical joints near the base material. The FSW process consists of a rotating tool which is made of a shoulder and a probe. The welding process is based on a rotating tool which plunges in the workpiece under axial pressure. As a result, the material is plasticized by frictional heat which leads to a decrease in the flow stress. During the welding procedure, the material is continuously displaced by the tool, creating a firmly bonded weld seam behind the tool. However, the mechanical properties of the weld seam are affected by the design and geometry of the tool. These include in particular microstructural and surface properties which can favor crack initiation. Following investigation compares the dynamic properties of FSW weld seams with conventional and stationary shoulder geometry based on load increase test (LIT). Compared to classical Woehler tests, it is possible to determine the fatigue strength of the specimens after a short amount of time. The investigations were carried out on a robotized welding setup on 2 mm thick EN AW 5754 aluminum alloy sheets. It was shown that an increased tensile and fatigue strength can be achieved by using the stationary shoulder concept. Furthermore, it could be demonstrated that the LIT is a valid method to describe the fatigue behavior of FSW weld seams.

Keywords: aluminum alloy, fatigue performance, fracture, friction stir welding

Procedia PDF Downloads 138

Authors: Tiao Chang, Ivan Caballero, Hong Zhou

Abstract:

Streams carry water and sediment naturally by maintaining channel dimensions, pattern, and profile over time. Watershed erosion as a natural process has occurred to contribute sediment to streams over time. The formation of channel dimensions is complex. This study is to relate quantifiable and consistent channel dimensions at the bankfull stage to the corresponding watershed erosion estimation by the Revised Universal Soil Loss Equation (RUSLE). Twelve sites of which drainage areas range from 7 to 100 square miles in the Hocking River Basin of Ohio were selected for the bankfull geometry determinations including width, depth, cross-section area, bed slope, and drainage area. The twelve sub-watersheds were chosen to obtain a good overall representation of the Hocking River Basin. It is of interest to determine how these bankfull channel dimensions are related to the soil erosion of corresponding sub-watersheds. Soil erosion is a natural process that has occurred in a watershed over time. The RUSLE was applied to estimate erosions of the twelve selected sub-watersheds where the bankfull geometry measurements were conducted. These quantified erosions of sub-watersheds are used to investigate correlations with bankfull channel dimensions including discharge, channel width, channel depth, cross-sectional area, and pebble distribution. It is found that drainage area, bankfull discharge and cross-sectional area correlates strongly with watershed erosion well. Furthermore, bankfull width and depth are moderately correlated with watershed erosion while the particle size, D50, of channel bed sediment is not well correlated with watershed erosion.

Keywords: watershed, stream, sediment, channel

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Authors: Chaya B. M., C. Dhanush, Inti Sai Srikar, Akula Pavan Parvatalu, Chirag Gowda R

Abstract:

Recently, there has been a lot of interest in µ-LED technology because of its exceptional qualities, including auto emission, high visibility, low consumption of power, rapid response and longevity. Light-emitting diodes (LED) using III-nitride, such as lighting sources, visible light communication (VLC) devices, and high-power devices, are finding increasing use as miniaturization technology advances. The use of micro-LED displays in place of traditional display technologies like liquid crystal displays (LCDs) and organic light-emitting diodes (OLEDs) is one of the most prominent recent advances, which may even represent the next generation of displays. The development of fully integrated, multifunctional devices and the incorporation of extra capabilities into micro-LED displays, such as sensing, light detection, and solar cells, are the pillars of advanced technology. Due to the wide range of applications for micro-LED technology, the effectiveness and dependability of these devices in numerous harsh conditions are becoming increasingly important. Enough research has been conducted to overcome the under-effectiveness of micro-LED devices. In this paper, different Micro LED design structures are proposed in order to achieve optimized optical properties. In order to attain improved external quantum efficiency (EQE), devices' light extraction efficiency (LEE) has also been boosted.

Keywords: finite difference time domain, light out coupling efficiency, far field intensity, power density, quantum efficiency, flat panel displays

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Authors: Saba Atefyekta

Abstract:

Aim: Control of bacterial bioburden in wounds is an important step for minimizing the risk of wound infection. An antimicrobial hydrogel wound dressing is developed out of soft polymeric hydrogels that contain antimicrobial peptides (AMPs). Such wound dressings can bind and kill all types of bacteria, even the resistance types at the wound site. Methods: AMPs are permanently bonded onto a soft nanostructured polymer via covalent attachment and physical entanglement. This improves stability, rapid antibacterial activity, and, most importantly, prevents the leaching of AMPs. Major Findings: Antimicrobial analysis of antimicrobial hydrogels using in-vitro wound models confirmed >99% killing efficiency against multiple bacterial trains, including MRSA, MDR, E. Coli. Furthermore, the hydrogel retained its antibacterial activity for up to 4 days when exposed to human serum. Tests confirmed no release of AMPs, and it was proven non-toxic to mammalian cells. An in-vivo study on human intact skin showed a significant reduction of bacteria for part of the subject’s skin treated with antibacterial hydrogels. A similar result was detected through a qualitative study in veterinary trials on different types of surgery wounds in cats, dogs, and horses. Conclusions: Antimicrobial hydrogels wound dressings developed by permanent attachment of AMPs can effectively and rapidly kill bacteria in contact. Such antibacterial hydrogel wound dressings are non-toxic and do not release any substances into the wound.

Keywords: antibacterial wound dressing, antimicrobial peptides, post-surgical wounds, infection

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Authors: Xiaohua Zhu, Lingling Ma, Yongguang Zhao

Abstract:

Leaf Area Index (LAI) is a key structural characteristic of crops and plays a significant role in precision agricultural management and farmland ecosystem modeling. However, LAI retrieved from different resolution data contain a scaling bias due to the spatial heterogeneity and model non-linearity, that is, there is scale effect during multi-scale LAI estimate. In this article, a typical farmland in semi-arid regions of Chinese Inner Mongolia is taken as the study area, based on the combination of PROSPECT model and SAIL model, a multiple dimensional Look-Up-Table (LUT) is generated for multiple crops LAI estimation from unmanned aerial vehicle (UAV) hyperspectral data. Based on Taylor expansion method and computational geometry model, a scale transfer model considering both difference between inter- and intra-class is constructed for scale effect analysis of LAI inversion over inhomogeneous surface. The results indicate that, (1) the LUT method based on classification and parameter sensitive analysis is useful for LAI retrieval of corn, potato, sunflower and melon on the typical farmland, with correlation coefficient R2 of 0.82 and root mean square error RMSE of 0.43m2/m-2. (2) The scale effect of LAI is becoming obvious with the decrease of image resolution, and maximum scale bias is more than 45%. (3) The scale effect of inter-classes is higher than that of intra-class, which can be corrected efficiently by the scale transfer model established based Taylor expansion and Computational geometry. After corrected, the maximum scale bias can be reduced to 1.2%.

Keywords: leaf area index (LAI), scale effect, UAV-based hyperspectral data, look-up-table (LUT), remote sensing

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Authors: Sanjai Sureshkumar, Sathish G. Kumar, P. V. V. Sathyanarayana

Abstract:

For e-gear drivetrain, the transmission error and the resulting variation in mesh stiffness is one of the main source of excitation in High performance Electric Vehicle. These vibrations are transferred through the shaft to the bearings and then to the e-Gear drive housing eventually radiating noise. A parametrical model developed in 1-D system simulation by optimizing the micro and macro geometry along with bearing properties and oil filtration to achieve least transmission error and high contact ratio. Histogram analysis is performed to condense the actual road load data into condensed duty cycle to find the bearing forces. The structural vibration generated by these forces will be simulated in a nonlinear solver obtaining the normal surface velocity of the housing and the results will be carried forward to Acoustic software wherein a virtual environment of the surrounding (actual testing scenario) with accurate microphone position will be maintained to predict the sound pressure level of radiated noise and directivity plot of the e-Gear Drive. Order analysis will be carried out to find the root cause of the vibration and whine noise. Broadband spectrum will be checked to find the rattle noise source. Further, with the available results, the design will be optimized, and the next loop of simulation will be performed to build a best e-Gear Drive on NVH aspect. Structural analysis will be also carried out to check the robustness of the e-Gear Drive.

Keywords: 1-D system simulation, contact ratio, e-Gear, mesh stiffness, micro and macro geometry, transmission error, radiated noise, NVH

Procedia PDF Downloads 137

Authors: Katherine Dropiewski, Michael Yakimov, Vadim Tokranov, Allan Minns, Pavel Murat, Serge Oktyabrsky

Abstract:

InAs Quantum Dots (QDs) in a GaAs matrix is a well-documented luminescent material with high light yield, as well as thermal and ionizing radiation tolerance due to quantum confinement. These benefits can be leveraged for high-efficiency, room temperature scintillation detectors. The proposed scintillator is composed of InAs QDs acting as luminescence centers in a GaAs stopping medium, which also acts as a waveguide. This system has appealing potential properties, including high light yield (~240,000 photons/MeV) and fast capture of photoelectrons (2-5ps), orders of magnitude better than currently used inorganic scintillators, such as LYSO or BaF2. The high refractive index of the GaAs matrix (n=3.4) ensures light emitted by the QDs is waveguided, which can be collected by an integrated photodiode (PD). Scintillation structures were grown using Molecular Beam Epitaxy (MBE) and consist of thick GaAs waveguiding layers with embedded sheets of modulation p-type doped InAs QDs. An AlAs sacrificial layer is grown between the waveguide and the GaAs substrate for epitaxial lift-off to separate the scintillator film and transfer it to a low-index substrate for waveguiding measurements. One consideration when using a low-density material like GaAs (~5.32 g/cm³) as a stopping medium is the matrix thickness in the dimension of radiation collection. Therefore, luminescence properties of very thick (4-20 microns) waveguides with up to 100 QD layers were studied. The optimization of the medium included QD shape, density, doping, and AlGaAs barriers at the waveguide surfaces to prevent non-radiative recombination. To characterize the efficiency of QD luminescence, low temperature photoluminescence (PL) (77-450 K) was measured and fitted using a kinetic model. The PL intensity degrades by only 40% at RT, with an activation energy for electron escape from QDs to the barrier of ~60 meV. Attenuation within the waveguide (WG) is a limiting factor for the lateral size of a scintillation detector, so PL spectroscopy in the waveguiding configuration was studied. Spectra were measured while the laser (630 nm) excitation point was scanned away from the collecting fiber coupled to the edge of the WG. The QD ground state PL peak at 1.04 eV (1190 nm) was inhomogeneously broadened with FWHM of 28 meV (33 nm) and showed a distinct red-shift due to self-absorption in the QDs. Attenuation stabilized after traveling over 1 mm through the WG, at about 3 cm⁻¹. Finally, a scintillator sample was used to test detection and evaluate timing characteristics using 5.5 MeV alpha particles. With a 2D waveguide and a small area of integrated PD, the collected charge averaged 8.4 x10⁴ electrons, corresponding to a collection efficiency of about 7%. The scintillation response had 80 ps noise-limited time resolution and a QD decay time of 0.6 ns. The data confirms unique properties of this scintillation detector which can be potentially much faster than any currently used inorganic scintillator.

Keywords: GaAs, InAs, molecular beam epitaxy, quantum dots, III-V semiconductor

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Authors: Taher M. Abou-deif, Esmail M. El-Bialy, Essam E. Khalil

Abstract:

The paper is devoted to numerically investigating the influence of the air supply outlets geometry on human comfort inside living looms. A computational fluid dynamics model is developed to examine the air flow characteristics of a room with different supply air diffusers. The work focuses on air flow patterns, thermal behavior in the room with few number of occupants. As an input to the full-scale 3-D room model, a 2-D air supply diffuser model that supplies direction and magnitude of air flow into the room is developed. Air distribution effect on thermal comfort parameters was investigated depending on changing the air supply diffusers type, angles and velocity. Air supply diffusers locations and numbers were also investigated. The pre-processor Gambit is used to create the geometric model with parametric features. Commercially available simulation software “Fluent 6.3” is incorporated to solve the differential equations governing the conservation of mass, three momentum and energy in the processing of air flow distribution. Turbulence effects of the flow are represented by the well-developed two equation turbulence model. In this work, the so-called standard k-ε turbulence model, one of the most widespread turbulence models for industrial applications, was utilized. Basic parameters included in this work are air dry bulb temperature, air velocity, relative humidity and turbulence parameters are used for numerical predictions of indoor air distribution and thermal comfort. The thermal comfort predictions through this work were based on ADPI (Air Diffusion Performance Index),the PMV (Predicted Mean Vote) model and the PPD (Percentage People Dissatisfied) model, the PMV and PPD were estimated using Fanger’s model.

Keywords: thermal comfort, Fanger's model, ADPI, energy effeciency

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Authors: Mrinal Mukherjee, Gargi Seal, Bitopan Mazumdar, Prakhar Agarwal

Abstract:

The central sector of Palghat-Cauvery Shear zone Tamil Nadu, India, had been studied with reference to development, mode of occurrence, interrelationship and variation of structural elements. The litho assemblages of the study area include gneisses migmatites granites and bear signature of multistage deformation patterns. The early deformation D1 is characterized in migmatites and gneisses by the development of tight to isoclinal, recumbent to reclined folds within the compositional bands that are refolded subsequently to produce D2 deformation structures ranging from type-II to type-III superposed geometry. The granite, in general, is undeformed, save a few places where strong mylonitic foliation developed with stretching lineation on it. The D1-D2 structures of gneisses and migmatites were affected by a D3 stage- E-W trending shear zone (Palghat-Cauvery Shear zone) that dips steeply towards north. The shear zone is characterized by the development of mylonite zone with stretching lineation on foliation, shear band structures, modification of geometry and orientation of earlier folds and foliations within the shear zone and development of shear induced folds and foliations. Several anastomosing lenses of shear zones define the larger Palghat-Cauvery Shear zone. The orientation of the shear induced folds and foliations and deflections of earlier foliation and folds within the Palghat-Cauvery shear zone indicate an oblique-slip thrust-shear with north-towards-east sense of displacement. The E-W trending shear zone is further openly folded along N-S in the D4 stage of deformation.

Keywords: deformation, migmatites, mylonites, shear zones

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