Search results for: nuclear lattice

Authors: Azadeh Malekan, Shahin Rouhani

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Superlubricity is a phenomenon where two surfaces in contact show negligible friction;this may be because the asperities of the two surfaces do not interlock. Two rough surfaces, when pressed against each other, can get into a formation where the summits of asperities of one surface lock into the valleys of the other surface. The amount of interlock depends on the geometry of the two surfaces. We suggest the friction force may then be proportional to the amount of interlock; this explains Superlubricity as the situation where there is little interlock. Then the friction force will be directly proportional to the normal force as it is related to the work necessary to lift the upper surface in order to clear the interlock. To investigate this model, we simulate the contact of two surfaces. In order to validate our model, we first investigate Amontons‘ law. Assuming that asperities retain deformations in the time scale while the top asperity moves across the lattice spacing Amonton’s law is observed. Structural superlubricity is examined by the hypothesis that surfaces are very rigid and there is no deformation in asperities. This may happen at small normal forces. When two identical surfaces come into contact, rotating the top surface we observe a peak in friction force near the angle of orientation where the two surfaces can interlock.

Keywords: friction, amonton`s law, superlubricity, contact model

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Authors: Evgeny Obraztsov, Ilya Kremnev, Vitaly Sokolov, Maksim Gavrilov, Evgeny Tretyakov, Vladimir Kukhtevich, Vladimir Bezlepkin

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Over the last decade, a specific set of connected software tools and calculation codes has been gradually developed. It allows simulating I&C systems, thermal-hydraulic, neutron-physical and electrical processes in elements and systems at the Unit of NPP (initially with WWER (pressurized water reactor)). In 2012 it was called a complex simulation suite “Virtual Unit of NPP” (or CSS “VEB” for short). Proper application of this complex tool should result in a complex coupled mathematical computational model. And for a specific design of NPP, it is called the Virtual Power Unit (or VPU for short). VPU can be used for comprehensive modelling of a power unit operation, checking operator's functions on a virtual main control room, and modelling complicated scenarios for normal modes and accidents. In addition, CSS “VEB” contains a combination of thermal hydraulic codes: the best-estimate (two-liquid) calculation codes KORSAR and CORTES and a homogenous calculation code TPP. So to analyze a specific technological system one can build thermal-hydraulic simulation models with different detalization levels up to a nodalization scheme with real geometry. And the result at some points is similar to the notion “engineering/testing simulator” described by the European utility requirements (EUR) for LWR nuclear power plants. The paper is dedicated to description of the tools mentioned above and an example of the application of the engineering thermal-hydraulic simulator in analysis of the boron acid concentration in the primary coolant (changed by the make-up and boron control system).

Keywords: best-estimate code, complex simulation suite, engineering simulator, power plant, thermal hydraulic, VEB, virtual power unit

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Authors: Khamael M. Abualnaja, Lidija Šiller, Benjamin R. Horrocks

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Metal-enhanced luminescence of silicon nano crystals (SiNCs) was determined using two different particle sizes of silver nano particles (AgNPs). SiNCs have been characterized by scanning electron microscopy (SEM), high resolution transmission electron microscopy (HRTEM), Fourier transform infrared spectroscopy (FTIR) and X-ray photo electron spectroscopy (XPS). It is found that the SiNCs are crystalline with an average diameter of 65 nm and FCC lattice. AgNPs were synthesized using photochemical reduction of AgNO3 with sodium dodecyl sulphate (SDS). The enhanced luminescence of SiNCs by AgNPs was evaluated by confocal Raman microspectroscopy. Enhancement up to ×9 and ×3 times were observed for SiNCs that mixed with AgNPs which have an average particle size of 100 nm and 30 nm, respectively. Silver NPs-enhanced luminescence of SiNCs occurs as a result of the coupling between the excitation laser light and the plasmon bands of AgNPs; thus this intense field at AgNPs surface couples strongly to SiNCs.

Keywords: silver nanoparticles, surface enhanced raman spectroscopy (SERS), silicon nanocrystals, luminescence

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Authors: Xingyu Peng, Qingyuan Hu, Xuebin Zhu, Xi Yuan

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Neutron spectrometry has contributed much to the development of nuclear physics since 1932 and has also become an importance tool in several other fields, notably nuclear technology, fusion plasma diagnostics and radiation protection. Compared with neutron fluxes, neutron spectra can provide more detailed information on the internal physical process of neutron sources, such as fast neutron reactors, fusion plasma, fission-fusion hybrid reactors, and so on. However, high performance neutron spectrometer is not so commonly available as it requires the use of large and complex instrumentation. This work describes the development and characterization of a compact magnetic proton recoil (MPR) spectrometer for high-resolution measurements of fast neutron spectra. The compact MPR spectrometer is featured by its large recoil angle, small size permanent analysis magnet, short beam transport line and dual-purpose detector array for both steady state and pulsed neutron spectra measurement. A 3-dimensional electromagnetic particle transport code is developed to simulate the response function of the spectrometer. Simulation results illustrate that the performance of the spectrometer is mainly determined by n-p recoil foil and proton apertures, and an overall energy resolution of 3% is achieved for 14 MeV neutrons. Dedicated experiments using alpha source and mono-energetic neutron beam are employed to verify the simulated response function of the compact MPR spectrometer. These experimental results show a good agreement with the simulated ones, which indicates that the simulation code possesses good accuracy and reliability. The compact MPR spectrometer described in this work is a valuable tool for fast neutron spectra measurements for the fission or fusion devices.

Keywords: neutron spectrometry, magnetic proton recoil spectrometer, neutron spectra, fast neutron

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Authors: Sudhakar Saroj, Satya Vir Singh

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Undoped and Fe doped TiO₂, Ti₁₋ₓFeₓO₂ (x=0.00, 0.01, 0.03, 0.05, 0.07 and 0.09) have been synthesized by solution combustion method using Titanium (IV) oxide as a precursor, and also were characterized by XRD, DRS, FTIR, XPS, SEM, and EDX. The formation of anatase phase of undoped and Fe TiO₂ nanoparticles were confirmed by XRD, and the average crystallite size was determined by Debye-Scherer's equation. The DRS analysis indicates the shifting of light absorbance in visible region from UV region with increasing the doping concentration in TiO₂. The vibrational band of the Ti-O lattice was confirmed by the FT-IR spectrum. The XPS results confirm the presence of elements of titanium, oxygen and iron in the synthesized samples and determine the binding energy of elements. SEM image of the above-synthesized nanoparticles showed the spherical shape of nanoparticles. The purities of the synthesized nanoparticles were confirmed by EDX analysis. The photocatalytic activities of the synthesized nanoparticles were tested by studying the degradation of dye (Direct Blue 199) in the photocatalytic reactor. The Ti₀.₉₇Fe₀.₀₃O₂ photocatalyst shows highest photodegradation activity among all the synthesized undoped and Fe doped TiO₂ photocatalyst.

Keywords: direct blue 199, nanoparticles, TiO₂, photodegradation

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Authors: John W. Travis

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There is an epidemic of couples separating after a child is born into a family, generally with the father leaving emotionally or physically in the first few years after birth. This separation creates high levels of stress for both parents, especially the primary parent, leaving her (or him) less available to the infant for healthy attachment and nurturing. The deterioration of the couple’s bond leaves parents increasingly under-resourced, and the dependent child in a compromised environment, with an increased likelihood of developing an attachment disorder. Objectives: To understand the dynamics of a couple, once the additional and extensive demands of a newborn are added to a nuclear family structure, and to identify effective ways to support all members of the family to thrive. Qualitative studies interviewed men, women, and couples after pregnancy and the early years as a family, regarding key destructive factors, as well as effective tools for the couple to retain a strong bond. In-depth analysis of a few cases, including the author’s own experience, reveal deeper insights about subtle factors, replicated in wider studies. Using a self-assessment survey, many fathers report feeling abandoned, due to the close bond of the mother-baby unit, and in turn, withdrawing themselves, leaving the mother without support and closeness to resource her for the baby. Fathers report various types of abandonment, from his partner to his mother, with whom he did not experience adequate connection as a child. The study identified a key destructive factor to be unrecognized wounding from childhood that was carried into the relationship. The study culminated in the naming of Male Postpartum Abandonment Syndrome (MPAS), describing the epidemic in industrialized cultures with the nuclear family as the primary configuration. A growing family system often collapses without a minimum number of adult caregivers per infant, approximately four per infant (3.87), which allows for proper healing and caretaking. In cases with no additional family or community beyond one or two parents, the layers of abandonment and trauma result in the deterioration of a couple’s relationship and ultimately the family structure. The solution includes engaging community in support of new families. The study identified (and recommends) specific resources to assist couples in recognizing and healing trauma and disconnection at multiple levels. Recommendations include wider awareness and availability of resources for healing childhood wounds and greater community-building efforts to support couples for the whole family to thrive.

Keywords: abandonment, attachment, community building, family and marital functioning, healing childhood wounds, infant wellness, intimacy, marital satisfaction, relationship quality, relationship satisfaction

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Authors: Minna Theres James, Nirmal K Sebastian, Shoubhik Mandal, Pramita Mishra, R Ganesan, P S Anil Kumar

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We report the temperature-dependent evolution of Raman spectra of type-II Dirac semimetal (DSM) NiTe2 (001) in the form of bulk single crystal and a nanoflake (200 nm thick) for the first time. A physical model that can quantitatively explain the evolution of out of plane A1g and in-plane E1g Raman modes is used. The non-linear variation of peak positions of the Raman modes with temperature is explained by anharmonic three-phonon and four-phonon processes along with thermal expansion of the lattice. We also observe prominent effect of electron-phonon coupling from the variation of FWHM of the peaks with temperature, indicating the metallicity of the samples. Raman mode E1 1g corresponding to an in plane vibration disappears on decreasing the thickness from bulk to nanoflake.

Keywords: raman spectroscopy, type 2 dirac semimetal, nickel telluride, phonon-phonon coupling, electron phonon coupling, transition metal dichalcogonide

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Authors: P. Altay, G. Kartal, B. Kizilkaya, S. Kahraman, N. C. Gursoy

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Biopolishing is applied to remove the fuzz or pills on the fiber or fabric surface which will reduce its tendency to pill or fuzz after repetitive launderings. After biopolishing process, the fuzzes ripped by cellulase enzymes cannot be thoroughly removed from fabric surface, they remain on the fabric or fiber surface; accordingly disturb the user and lead to decrease in productivity of drying process. The main objective of this study is to develop a method for removing weakened fuzz fibers and surface pills from biofinished fabric surface before drying process. Fuzzes in the lattice structure of fabric were completely removed from the internal structure of the fabric by air blowing. The presence of fuzzes leads to problems with formation of pilling and faded appearance; the removal of fuzzes from the fabric results in reduced tendency to pill formation, cleaner, smoother and softer surface, improved handling properties of fabric with maintaining original color.

Keywords: biopolishing, fuzz fiber, weakened fiber, biofinished cotton fabric

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

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We employed the density-functional perturbation theory (DFPT) within the generalized gradient approximation (GGA), the local density approximation (LDA) and the virtual-crystal approximation (VCA) to study the effect of composition on the structure, stability, energy gaps, electron effective mass, the dynamic effective charge, optical and acoustical phonon frequencies and static and high dielectric constants of the rock-salt CaxMg1-xSe and CaxMg1-xTe alloys. The computed equilibrium lattice constant and bulk modulus show an important deviation from the linear concentration. From the Voigt-Reuss-Hill approximation, CaxMg1-xSe and CaxMg1-xTe present lower stiffness and lateral expansion. For Ca content ranging between 0.25-0.75, the elastic constants, energy gaps, electron effective mass and dynamic effective charge are predictions. The elastic constants and computed phonon dispersion curves indicate that these alloys are mechanically stable.

Keywords: CaxMg1-xSe, CaxMg1-xTe, band structure, phonon

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Authors: Graham Hancox, Saydia Razak, Sue Hignett, Jo Barnes, Jyri Silmari, Florian Kading

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In the event of a Chemical, Biological, Radiological and Nuclear (CBRN) incident rapidly gaining, situational awareness is of paramount importance and advanced technologies have an important role to play in improving detection, identification, monitoring (DIM) and patient tracking. Understanding how these advanced technologies can fit into current response systems is essential to ensure they are optimally designed, usable and meet end-users’ needs. For this reason, Human Factors (Ergonomics) methods have been used within an EU Horizon 2020 project (TOXI-Triage) to firstly describe (map) the hierarchical structure in a CBRN response with adapted Accident Map (AcciMap) methodology. Secondly, Hierarchical Task Analysis (HTA) has been used to describe and review the sequence of steps (sub-tasks) in a CBRN scenario response as a task system. HTA methodology was then used to map one advanced technology, ‘Tag and Trace’, which tags an element (people, sample and equipment) with a Near Field Communication (NFC) chip in the Hot Zone to allow tracing of (monitoring), for example casualty progress through the response. This HTA mapping of the Tag and Trace system showed how the provider envisaged the technology being used, allowing for review and fit with the current CBRN response systems. These methodologies have been found to be very effective in promoting and supporting a dialogue between end-users and technology providers. The Human Factors methods have given clear diagrammatic (visual) representations of how providers see their technology being used and how end users would actually use it in the field; allowing for a more user centered approach to the design process. For CBRN events usability is critical as sub-optimum design of technology could add to a responders’ workload in what is already a chaotic, ambiguous and safety critical environment.

Keywords: AcciMap, CBRN, ergonomics, hierarchical task analysis, human factors

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Authors: A.Zitouni, S.Bentata, B.Bouadjemi, T.Lantri, W. Benstaali, Z.Aziz, S.Cherid, A. Sefir

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Structural, electronic, and magnetic properties of Co and Mn-doped CdTe have been studied by employing the full potential linear augmented plane waves (FP-LAPW) method within the spin-polarized density functional theory (DFT). The electronic exchange-correlation energy is described by generalized gradient approximation (GGA) as exchange–correlation (XC) potential. We have calculated the lattice parameters, bulk modulii and the first pressure derivatives of the bulk modulii, spin-polarized band structures, and total and local densities of states. The value of calculated magnetic moment per Co and Mn impurity atoms is found to be 2.21 µB for CdCoTe and 3.20 µB for CdMnTe. The calculated densities of states presented in this study identify the half-metallic of Co and Mn-doped CdTe.

Keywords: electronic structure, density functional theory, band structures, half-metallic, magnetic moment

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Authors: S. Meziane, H. I. Faraoun, C. Esling

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Transition metal dichalcogenides have potential applications in power generation devices that convert waste heat into electric current by the so-called Seebeck and Hall effects thus providing an alternative energy technology to reduce the dependence on traditional fossil fuels. In this study, the thermoelectric properties of 1T and 2HTaX2 (X= S or Se) dichalcogenide superconductors have been computed using the semi-classical Boltzmann theory. Technologically, the task is to fabricate suitable materials with high efficiency. It is found that 2HTaS2 possesses the largest value of figure of merit ZT= 1.27 at 175 K. From a scientific point of view, we aim to model the underlying materials properties and in particular the transport phenomena as mediated by electrons and lattice vibrations responsible for superconductivity, Charge Density Waves (CDW) and metal/insulator transitions as function of temperature. The goal of the present work is to develop an understanding of the superconductivity of these selected materials using the transport properties at the fundamental level.

Keywords: Ab initio, High efficiency, Power generation devices, Transition metal dichalcogenides

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Authors: A. Escoffier, A. Albrecht, F. Consigny

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In order to host the Football Euro in 2016, many French cities have launched architectural competitions in recent years to improve the quality of their stadiums. The winning project in Nice was designed by Wilmotte architects together with Elioth structural engineers. It has a capacity of 35,000 seats. Its roof structure consists of a complex 3D shape timber and steel lattice and is covered by 25,000m² of ETFE, 10,500m² of PES-PVC fabric and 8,500m² of photovoltaic panels. This paper focuses on the ETFE part of the cover. The stadium is one of the first constructions to use flat single layer ETFE on such a big area. Due to its relatively recent appearance in France, ETFE structures are not yet covered by any regulations and the existing codes for fabric structures cannot be strictly applied. Rather, they are considered as cladding systems and therefore have to be approved by an “Appréciation Technique d’Expérimentation” (ATEx), during which experimental tests have to be performed. We explain the method that we developed to justify the ETFE, which eventually led to bi-axial tests to clarify the allowable stress in the film.

Keywords: biaxial test, creep, ETFE, single layer, stadium roof

Procedia PDF Downloads 244

Authors: Kuan Lun Pan, Moo Been Chang

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Volatile organic compounds (VOCs) are one of major air contaminants, and they can react with nitrogen oxides (NOx) in atmosphere to form ozone (O3) and peroxyacetyl nitrate (PAN) with solar irradiation, leading to environmental hazards. In addition, some VOCs are toxic at low concentration levels and cause adverse effects on human health. How to effectively reduce VOCs emission has become an important issue. Thermal catalysis is regarded as an effective way for VOCs removal because it provides oxidation route to successfully convert VOCs into carbon dioxide (CO2) and water (H2O(g)). Single perovskite-type catalysts are promising for VOC removal, and they are of good potential to replace noble metals due to good activity and high thermal stability. Single perovskites can be generally described as ABO3 or A2BO4, where A-site is often a rare earth element or an alkaline. Typically, the B-site is transition metal cation (Fe, Cu, Ni, Co, or Mn). Catalytic properties of perovskites mainly rely on nature, oxidation states and arrangement of B-site cation. Interestingly, single perovskites could be further synthesized to form double perovskite-type catalysts which can simply be represented by A2B’B”O6. Likewise, A-site stands for an alkaline metal or rare earth element, and the B′ and B′′ are transition metals. Double perovskites possess unique surface properties. In structure, three-dimensional of B-site with ordered arrangement of B’O6 and B”O6 is presented alternately, and they corner-share octahedral along three directions of the crystal lattice, while cations of A-site position between the void of octahedral. It has attracted considerable attention due to specific arrangement of alternating B-site structure. Therefore, double perovskites may have more variations than single perovskites, and this greater variation may promote catalytic performance. It is expected that activity of double perovskites is higher than that of single perovskites toward VOC removal. In this study, double perovskite-type catalyst (La2CoMnO6) is prepared and evaluated for VOC removal. Also, single perovskites including LaCoO3 and LaMnO3 are tested for the comparison purpose. Toluene (C7H8) is one of the important VOCs which are commonly applied in chemical processes. In addition to its wide application, C7H8 has high toxicity at a low concentration. Therefore, C7H8 is selected as the target compound in this study. Experimental results indicate that double perovskite (La2CoMnO6) has better activity if compared with single perovskites. Especially, C7H8 can be completely oxidized to CO2 at 300oC as La2CoMnO6 is applied. Characterization of catalysts indicates that double perovskite has unique surface properties and is of higher amounts of lattice oxygen, leading to higher activity. For durability test, La2CoMnO6 maintains high C7H8 removal efficiency of 100% at 300oC and 30,000 h-1, and it also shows good resistance to CO2 (5%) and H2O(g) (5%) of gas streams tested. For various VOCs including isopropyl alcohol (C3H8O), ethanal (C2H4O), and ethylene (C2H4) tested, as high as 100% efficiency could be achieved with double perovskite-type catalyst operated at 300℃, indicating that double perovskites are promising catalysts for VOCs removal, and possible mechanisms will be elucidated in this paper.

Keywords: volatile organic compounds, Toluene (C7H8), double perovskite-type catalyst, catalysis

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Authors: Kamel Taıbı, Abdelmadjid Rais

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Nickel–Aluminium ferrites with the general formula Ni Alx Fe2-x O4 (0 ≤ x ≤ 1) were studied using X-ray diffraction, Infra Red and Raman spectroscopy. XRD diffraction patterns and their Reitveld refinements show that all samples have a pure single-phase cubic spinel structure. From these patterns, the lattice parameters of these samples have been calculated and compared with those predicted theoretically. Most of the values were found to decrease with increasing Al content. Infra Red spectra showed two significant absorption bands. The high band corresponds to tetrahedral (A) sites and the lower band to octahedral [B] sites, thus confirming the single phase spinel structure. For all compositions, Raman spectra show the five active modes A1g + E1g + 3 T2g of the motion of O2- ions and both the A-site and B-site ions. The Raman frequencies trend with aluminium concentration show a blue shift for all modes consistent with the replacement of Fe3+ by lower mass Al3+. Composition dependence of the Raman frequency modes is discussed in relationship with the cations distribution among the A-sites and B-sites.

Keywords: Ni-Al ferrites, spinel structure, XRD, Raman spectroscopy

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Authors: Suleyman Karabal, Timothy L. Burnett, Egemen Avcu, Andrew H. Sherry, Philip J. Withers

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SA508 Grade 3 steel is widely used in the construction of nuclear pressure vessels, where its fracture toughness plays a critical role in ensuring operational safety and reliability. Understanding the ductile failure mechanisms in this steel grade is crucial for designing robust pressure vessels that can withstand severe nuclear environment conditions. In the present study, round bar specimens of SA508 Grade 3 steel with four distinct notch geometries were subjected to tensile loading while capturing continuous 2D images at 5-second intervals in order to monitor any alterations in their geometries to construct true stress-strain curves of the specimens. 3D reconstructions of X-ray computed tomography (CT) images at high-resolution (a spatial resolution of 0.82 μm) allowed for a comprehensive assessment of the influences of second-phase particles (i.e., manganese sulfide inclusions and cementite particles) on ductile failure initiation as a function of applied plastic strain. Additionally, based on 2D and 3D images, plasticity modeling was executed, and the results were compared to experimental data. A specific ‘two-parameter criterion’ was established and calibrated based on the correlation between stress triaxiality and equivalent plastic strain at failure initiation. The proposed criterion demonstrated substantial agreement with the experimental results, thus enhancing our knowledge of ductile fracture behavior in this steel grade. The implementation of X-ray CT and fractography analysis provided new insights into the diverse roles played by different populations of second-phase particles in fracture initiation under varying stress triaxiality conditions.

Keywords: ductile fracture, two-parameter criterion, x-ray computed tomography, stress triaxiality

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Authors: Mohamedou El Boukhary, Farba Bouyagui Tamboura, A. Hamady Barry, T. Moussa Seck, Mohamed L. Gaye

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Nowadays, low-schiff acyl-hydrazone ligands are highly sought after due to their wide applications in various fields of biology, coordination chemistry, and catalysis. They are studied for their antioxidant, antibacterial and antiviral properties. The complexes of transition metals and the lanthanide they derive are well known for their magnetic, optical, and catalytic properties. In this work, we present the synthesis of an acyl-hydrazone (H2L) schiff base and their 3d transition complexes. The ligand (H2L) is characterized by IR, NMR (1H; 13C) spectroscopy. The complexes are characterized by different physic-chemical techniques such as IR, UV-visible, conductivity, measurement of magnetic susceptibility. The study of XRD allowed us to elucidate the crystalline structure of the manganese (Mn) complex. The asymmetric unit of the complex is composed of two molecules of the ligand, one manganese (II) ion, and two coordinate chloride ions; the environment around Mn is described as a pentagonal base bipyramid. In the crystal lattice, the asymmetric unit is bound by hydrogen bonds.

Keywords: synthene, acyl-hydrazone, 3D transition metal complex, application

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Authors: Mahmoud Y. M. Ahmed, Ahmed Konsowa, Mostafa Sami, Ayman Mosallam

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Fukushima nuclear accident (Japan 2011) has drawn attention to the issue of gas leakage from hazardous facilities through building boundaries. The rapidly increasing investments in nuclear stations have made the ability to predict, and prevent, gas leakage a rather crucial issue both environmentally and economically. Leakage monitoring for underground facilities is rather complicated due to the combination of Reinforced Concrete Shear Wall (RCSW) and soil. In the framework of a recent research conducted by the authors, the gas insulation capabilities of RCSW-soil combination have been investigated via a lab-scale experimental work. Despite their accuracy, experimental investigations are expensive, time-consuming, hazardous, and lack for flexibility. Numerically simulating the gas leakage as a fluid flow problem based on Computational Fluid Dynamics (CFD) modeling approach can provide a potential alternative. This novel implementation of CFD approach is the topic of the present paper. The paper discusses the aspects of modeling the gas flow through porous media that resemble the RCSW both isolated and combined with the normal soil. A commercial CFD package is utilized in simulating this fluid flow problem. A fixed RCSW layer thickness is proposed, air is taken as the leaking gas, whereas the soil layer is represented as clean sand with variable properties. The variable sand properties include sand layer thickness, fine fraction ratio, and moisture content. The CFD simulation results almost demonstrate what has been found experimentally. A soil layer attached next to a cracked reinforced concrete section plays a significant role in reducing the gas leakage from that cracked section. This role is found to be strongly dependent on the soil specifications.

Keywords: RCSW, gas leakage, Pressure Decay Method, hazardous underground facilities, CFD

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Authors: Meriem Harmel, Houari Khachai

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We have investigated the structural, electronic and optical properties of a compound perovskite CsSrF3 using the full-potential linearized augmented plane wave (FP-LAPW) method within density functional theory (DFT). In this approach, both the local density approximation (LDA) and the generalized gradient approximation (GGA) were used for exchange-correlation potential calculation. The ground state properties such as lattice parameter, bulk modulus and its pressure derivative were calculated and the results are compared whit experimental and theoretical data. Electronic and bonding properties are discussed from the calculations of band structure, density of states and electron charge density, where the fundamental energy gap is direct under ambient conditions. The contribution of the different bands was analyzed from the total and partial density of states curves. The optical properties (namely: the real and the imaginary parts of the dielectric function ε(ω), the refractive index n(ω) and the extinction coefficient k(ω)) were calculated for radiation up to 35.0 eV. This is the first quantitative theoretical prediction of the optical properties for the investigated compound and still awaits experimental confirmations.

Keywords: DFT, fluoroperovskite, electronic structure, optical properties

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Authors: M. Saadi, S. E. H. Abaidia, M. Y. Mokeddem.

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We present the results of a systematic and comparative study of the bulk, the structural properties, and phonon calculations of aluminum alloys using several exchange–correlations functional theory (DFT) with different plane-wave basis pseudo potential techniques. Density functional theory implemented by the Vienna Ab Initio Simulation Package (VASP) technique is applied to calculate the bulk and the structural properties of several structures. The calculations were performed for within several exchange–correlation functional and pseudo pententials available in this code (local density approximation (LDA), generalized gradient approximation (GGA), projector augmented wave (PAW)). The lattice dynamic code “PHON” developed by Dario Alfè was used to calculate some thermodynamics properties and phonon dispersion relation frequency distribution of Aluminium alloys using the VASP LDA PAW and GGA PAW results. The bulk and structural properties of the calculated structures were compared to different experimental and calculated works.

Keywords: DFT, exchange-correlation functional, LDA, GGA, pseudopotential, PAW, VASP, PHON, phonon dispersion

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Authors: Goodluck Akaoma Ordu

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Ruthium (Rth) represents a theoretical superheavy element with an atomic number of 119, proposed within the context of advanced materials science and nuclear physics. The conceptualization of Rth involves theoretical frameworks that anticipate its atomic structure, including a hypothesized stable isotope, Rth-320, characterized by 119 protons and 201 neutrons. The synthesis of Ruthium (Rth) hinges on intricate nuclear fusion processes conducted in state-of-the-art particle accelerators, notably utilizing Calcium-48 (Ca-48) as a projectile nucleus and Einsteinium-253 (Es-253) as a target nucleus. These experiments aim to induce fusion reactions that yield Ruthium isotopes, such as Rth-301, accompanied by neutron emission. Theoretical predictions outline various physical and chemical properties attributed to Ruthium (Rth). It is envisaged to possess a high density, estimated at around 25 g/cm³, with melting and boiling points anticipated to be exceptionally high, approximately 4000 K and 6000 K, respectively. Chemical studies suggest potential oxidation states of +2, +3, and +4, indicating a versatile reactivity, particularly with halogens and chalcogens. The atomic structure of Ruthium (Rth) is postulated to feature an electron configuration of [Rn] 5f^14 6d^10 7s^2 7p^2, reflecting its position in the periodic table as a superheavy element. However, the creation and study of superheavy elements like Ruthium (Rth) pose significant challenges. These elements typically exhibit very short half-lives, posing difficulties in their stabilization and detection. Research efforts are focused on identifying the most stable isotopes of Ruthium (Rth) and developing advanced detection methodologies to confirm their existence and properties. Specialized detectors are essential in observing decay patterns unique to Ruthium (Rth), such as alpha decay or fission signatures, which serve as key indicators of its presence and characteristics. The potential applications of Ruthium (Rth) span across diverse technological domains, promising innovations in energy production, material strength enhancement, and sensor technology. Incorporating Ruthium (Rth) into advanced energy systems, such as the Arc Reactor concept, could potentially amplify energy output efficiencies. Similarly, integrating Ruthium (Rth) into structural materials, exemplified by projects like the NanoArc gauntlet, could bolster mechanical properties and resilience. Furthermore, Ruthium (Rth)--based sensors hold promise for achieving heightened sensitivity and performance in various sensing applications. Looking ahead, the study of Ruthium (Rth) represents a frontier in both fundamental science and applied research. It underscores the quest to expand the periodic table and explore the limits of atomic stability and reactivity. Future research directions aim to delve deeper into Ruthium (Rth)'s atomic properties under varying conditions, paving the way for innovations in nanotechnology, quantum materials, and beyond. The synthesis and characterization of Ruthium (Rth) stand as a testament to human ingenuity and technological advancement, pushing the boundaries of scientific understanding and engineering capabilities. In conclusion, Ruthium (Rth) embodies the intersection of theoretical speculation and experimental pursuit in the realm of superheavy elements. It symbolizes the relentless pursuit of scientific excellence and the potential for transformative technological breakthroughs. As research continues to unravel the mysteries of Ruthium (Rth), it holds the promise of reshaping materials science and opening new frontiers in technological innovation.

Keywords: superheavy element, nuclear fusion, bombardment, particle accelerator, nuclear physics, particle physics

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Authors: Luguang Qi, Chuang Xie

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In recent years, there has been an increase in the number of reports on cocrystal polymorphism and stoichiomorphism. However, the research on the factors that influence these phenomena is limited. Herein, picolinamide (PAM), nicotinamide (NAM), and isonicotinamide (INA) were selected as co-formers to form multicomponent solids with 4-chloro-3-sulfamoylbenzoic acid (CSBA). Six new cocrystal forms of CSBA were discovered, and their crystal structures were determined. It was found that PAM and NAM can only form one cocrystal with CSBA, while INA can form up to four cocrystals, including both cocrystal polymorphism and stoichiomorphism. Molecular electrostatic potential analysis and crystal structure analysis showed that the functional group position of PAM limited the diversity of cocrystal synthons, while the lattice energy limited the diversity of cocrystal synthons when NAM acted as a co-former. Only INA was not subject to these restrictions when forming cocrystals. Finally, the influence of solvents on cocrystals was illustrated by determining the ternary phase diagrams. The mechanism of two similar solvents, ethyl acetate, and acetone, controlling the crystallization of cocrystal polymorphism was analyzed by molecular simulations.

Keywords: cocrystal polymorphism, cocrystal stoichiomorphism, phase diagram, molecular simulation

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Authors: Shayma Mohammed, Adel Trabelsi

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Radiopharmacy is the art of preparing high-quality, radioactive, medicinal products for use in diagnosis and therapy. Radiopharmaceuticals unlike normal medicines, this dual aspect (radioactive, medical) makes their management highly critical. One of the most convincing applications of modern technologies is the ability to delegate the execution of repetitive tasks to programming scripts. Automation has found its way to the most skilled jobs, to improve the company's overall performance by allowing human workers to focus on more important tasks than document filling. This project aims to contribute to implement a comprehensive system to insure rigorous management of radiopharmaceuticals through the use of a platform that links the Nuclear Medicine Service Management System to the Nuclear Radio-pharmacy Management System in accordance with the recommendations of World Health Organization (WHO) and International Atomic Energy Agency (IAEA). In this project we attempt to build a web application that targets radiopharmacies, the platform is built atop the inherently compatible web stack which allows it to work in virtually any environment. Different technologies are used in this project (PHP, Symfony, MySQL Workbench, Bootstrap, Angular 7, Visual Studio Code and TypeScript). The operating principle of the platform is mainly based on two parts: Radiopharmaceutical Backoffice for the Radiopharmacian, who is responsible for the realization of radiopharmaceutical preparations and their delivery and Medical Backoffice for the Doctor, who holds the authorization for the possession and use of radionuclides and he/she is responsible for ordering radioactive products. The application consists of sven modules: Production, Quality Control/Quality Assurance, Release, General Management, References, Transport and Stock Management. It allows 8 classes of users: The Production Manager (PM), Quality Control Manager (QCM), Stock Manager (SM), General Manager (GM), Client (Doctor), Parking and Transport Manager (PTM), Qualified Person (QP) and Technical and Production Staff. Digital platform bringing together all players involved in the use of radiopharmaceuticals and integrating the stages of preparation, production and distribution, Web technologies, in particular, promise to offer all the benefits of automation while requiring no more than a web browser to act as a user client, which is a strength because the web stack is by nature multi-platform. This platform will provide a traceability system for radiopharmaceuticals products to ensure the safety and radioprotection of actors and of patients. The new integrated platform is an alternative to write all the boilerplate paperwork manually, which is a tedious and error-prone task. It would minimize manual human manipulation, which has proven to be the main source of error in nuclear medicine. A codified electronic transfer of information from radiopharmaceutical preparation to delivery will further reduce the risk of maladministration.

Keywords: automated system, management, radiopharmacy, technical papers

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Authors: Andrew Cummings, Rhianne Boag, Sarah Bryson, Gordon Turner

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Packages designed for transport of radioactive material must satisfy rigorous safety regulations specified by the International Atomic Energy Agency (IAEA). Higher Activity Waste (HAW) transport packages have to maintain containment of their contents during normal and accident conditions of transport (NCT and ACT). To ensure containment criteria is satisfied these packages are required to be leak-tight in all transport conditions to meet allowable activity release rates. Package design safety reports are the safety cases that provide the claims, evidence and arguments to demonstrate that packages meet the regulations and once approved by the competent authority (in the UK this is the Office for Nuclear Regulation) a licence to transport radioactive material is issued for the package(s). The standard approach to demonstrating containment in the RWM transport safety case is set out in BS EN ISO 12807. In this document a method for measuring a leak rate from the package is explained by way of a small interspace test volume situated between two O-ring seals on the underside of the package lid. The interspace volume is pressurised and a pressure drop measured. A small interspace test volume makes the method more sensitive enabling the measurement of smaller leak rates. By ascertaining the activity of the contents, identifying a releasable fraction of material and by treating that fraction of material as a gas, allowable leak rates for NCT and ACT are calculated. The adherence to basic safety principles in ISO12807 is very pessimistic and current practice in the demonstration of transport safety, which is accepted by the UK regulator. It is UK government policy that management of HAW will be through geological disposal. It is proposed that the intermediate level waste be transported to the geological disposal facility (GDF) in large cuboid packages. This poses a challenge for containment demonstration because such packages will have long seals and therefore large interspace test volumes. There is also uncertainty on the releasable fraction of material within the package ullage space. This is because the waste may be in many different forms which makes it difficult to define the fraction of material released by the waste package. Additionally because of the large interspace test volume, measuring the calculated leak rates may not be achievable. For this reason a justification for a lower releasable fraction of material is sought. This paper considers the use of aerosol processes to reduce the releasable fraction for both NCT and ACT. It reviews the basic coagulation and removal processes and applies the dynamic aerosol balance equation. The proposed solution includes only the most well understood physical processes namely; Brownian coagulation and gravitational settling. Other processes have been eliminated either on the basis that they would serve to reduce the release to the environment further (pessimistically in keeping with the essence of nuclear transport safety cases) or that they are not credible in the conditions of transport considered.

Keywords: aerosol processes, Brownian coagulation, gravitational settling, transport regulations

Procedia PDF Downloads 117

Authors: Kazuyuki Takase, Yoshihisa Hiraki, Gaku Takase, Isamu Kudo

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One of the most important issue is to ensure the safety of long-term waste storage containers in which fuel debris and radioactive materials are accumulated. In this case, hydrogen generated by water decomposition by radiation is accumulated in the container for a long period of time, so it is necessary to reduce the concentration of hydrogen in the container. In addition, a condition that any power supplies from the outside of the container are unnecessary is requested. Then, radioactive waste storage containers with the passive autocatalytic recombiner (PAR) would be effective. The radioactive waste storage container with PAR was used for moving the fuel debris of the Three Mile Island Unit 2 to the storage location. However, the effect of PAR is not described in detail. Moreover, the reduction of hydrogen concentration during the long-term storage period was performed by the venting system, which was installed on the top of the container. Therefore, development of a long-term storage container with PAR was started with the aim of safely storing fuel debris picked up at the Fukushima Daiichi Nuclear Power Plant for a long period of time. A fundamental experiment for reducing the concentration of hydrogen which generates in a nuclear waste long-term storage container was carried out using a small-scale container with PAR. Moreover, the circulation flow behavior of hydrogen in the small-scale container resulting from the natural convection by the decay heat was clarified. In addition, preliminary numerical analyses were performed to predict the experimental results regarding the circulation flow behavior and the reduction of hydrogen concentration in the small-scale container. From the results of the present study, the validity of the container with PAR was experimentally confirmed on the reduction of hydrogen concentration. In addition, it was predicted numerically that the circulation flow behavior of hydrogen in the small-scale container is blocked by steam which generates by chemical reaction of hydrogen and oxygen.

Keywords: hydrogen behavior, reduction of concentration, long-term storage container, small-scale, PAR, experiment, analysis

Procedia PDF Downloads 164

Authors: H. Saikouk, D. Laux, Emmanuel Le Clézio, B. Lacroix, K. Audic, R. Largenton, E. Federici, G. Despaux

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Pressurized Water Reactor (PWR) fuel rods are made of ceramic pellets (e.g. UO2 or (U,Pu) O2) assembled in a zirconium cladding tube. By design, an initial gap exists between these two elements. During irradiation, they both undergo transformations leading progressively to the closure of this gap. A local and non destructive examination of the pellet/cladding interface could constitute a useful help to identify the zones where the two materials are in contact, particularly at high burnups when a strong chemical bonding occurs under nominal operating conditions in PWR fuel rods. The evolution of the pellet/cladding bonding during irradiation is also an area of interest. In this context, the Institute of Electronic and Systems (IES- UMR CNRS 5214), in collaboration with the Alternative Energies and Atomic Energy Commission (CEA), is developing a high frequency acoustic microscope adapted to the control and imaging of the pellet/cladding interface with high resolution. Because the geometrical, chemical and mechanical nature of the contact interface is neither axially nor radially homogeneous, 2D images of this interface need to be acquired via this ultrasonic system with a highly performing processing signal and by means of controlled displacement of the sample rod along both its axis and its circumference. Modeling the multi-layer system (water, cladding, fuel etc.) is necessary in this present study and aims to take into account all the parameters that have an influence on the resolution of the acquired images. The first prototype of this microscope and the first results of the visualization of the inner face of the cladding will be presented in a poster in order to highlight the potentials of the system, whose final objective is to be introduced in the existing bench MEGAFOX dedicated to the non-destructive examination of irradiated fuel rods at LECA-STAR facility in CEA-Cadarache.

Keywords: high-frequency acoustic microscopy, multi-layer model, non-destructive testing, nuclear fuel rod, pellet/cladding interface, signal processing

Procedia PDF Downloads 191

Authors: D. Ramajo, S. Corzo, M. Nigro

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A Multi-dimensional computational fluid dynamics (CFD) two-phase model was developed with the aim to simulate the in-core coolant circuit of a pressurized heavy water reactor (PHWR) of a commercial nuclear power plant (NPP). Due to the fact that this PHWR is a Reactor Pressure Vessel type (RPV), three-dimensional (3D) detailed modelling of the large reservoirs of the RPV (the upper and lower plenums and the downcomer) were coupled with an in-house finite volume one-dimensional (1D) code in order to model the 451 coolant channels housing the nuclear fuel. Regarding the 1D code, suitable empirical correlations for taking into account the in-channel distributed (friction losses) and concentrated (spacer grids, inlet and outlet throttles) pressure losses were used. A local power distribution at each one of the coolant channels was also taken into account. The heat transfer between the coolant and the surrounding moderator was accurately calculated using a two-dimensional theoretical model. The implementation of subcooled boiling and condensation models in the 1D code along with the use of functions for representing the thermal and dynamic properties of the coolant and moderator (heavy water) allow to have estimations of the in-core steam generation under nominal flow conditions for a generic fission power distribution. The in-core mass flow distribution results for steady state nominal conditions are in agreement with the expected from design, thus getting a first assessment of the coupled 1/3D model. Results for nominal condition were compared with those obtained with a previous 1/3D single-phase model getting more realistic temperature patterns, also allowing visualize low values of void fraction inside the upper plenum. It must be mentioned that the current results were obtained by imposing prescribed fission power functions from literature. Therefore, results are showed with the aim of point out the potentiality of the developed model.

Keywords: PHWR, CFD, thermo-hydraulic, two-phase flow

Procedia PDF Downloads 468

Authors: Bekir Turedi

Abstract:

Exploiting the potential of perovskite single-crystal solar cells in optoelectronic applications necessitates overcoming a significant challenge: the low charge collection efficiency at increased thickness, which has restricted their deployment in radiation detectors and nuclear batteries. Our research details a promising approach to this problem, wherein we have successfully fabricated single-crystal MAPbI3 solar cells employing a space-limited inverse temperature crystallization (ITC) methodology. Remarkably, these cells, up to 400-fold thicker than current-generation perovskite polycrystalline films, maintain a high charge collection efficiency even without external bias. The crux of this achievement lies in the long electron diffusion length within these cells, estimated to be around 0.45 mm. This extended diffusion length ensures the conservation of high charge collection and power conversion efficiencies, even as the thickness of the cells increases. Fabricated cells at 110, 214, and 290 µm thickness manifested power conversion efficiencies (PCEs) of 20.0, 18.4, and 14.7% respectively. The single crystals demonstrated nearly optimal charge collection, even when their thickness exceeded 200 µm. Devices of thickness 108, 214, and 290 µm maintained 98.6, 94.3, and 80.4% of charge collection efficiency relative to their maximum theoretical short-circuit current value, respectively. Additionally, we have proposed an innovative, self-consistent technique for ascertaining the electron-diffusion length in perovskite single crystals under operational conditions. The computed electron-diffusion length approximated 446 µm, significantly surpassing previously reported values for this material. In conclusion, our findings underscore the feasibility of fabricating halide perovskite single-crystal solar cells of hundreds of micrometers in thickness while preserving high charge extraction efficiency and PCE. This advancement paves the way for developing perovskite-based optoelectronics necessitating thicker active layers, such as X-ray detectors and nuclear batteries.

Keywords: perovskite, solar cell, single crystal, diffusion length

Procedia PDF Downloads 52

Authors: Serkan Sayin, Songul F. Varol

Abstract:

High attention on the organic light-emitting diodes has been paid since their efficient properties in the flat panel displays, and solid-state lighting was realized. Because of their high efficient electroluminescence, brightness and providing eminent in the emission range, organic light emitting diodes have been preferred a material compared with the other materials consisting of the liquid crystal. Calixarenes obtained from the reaction of p-tert-butyl phenol and formaldehyde in a suitable base have been potentially used in various research area such as catalysis, enzyme immobilization, and applications, ion carrier, sensors, nanoscience, etc. In addition, their tremendous frameworks, as well as their easily functionalization, make them an effective candidate in the applied chemistry. Herein, a calix[4]arene derivative has been synthesized, and its structure has been fully characterized using Fourier Transform Infrared Spectrophotometer (FTIR), proton nuclear magnetic resonance (¹H-NMR), carbon-13 nuclear magnetic resonance (¹³C-NMR), liquid chromatography-mass spectrometry (LC-MS), and elemental analysis techniques. The calixarene derivative has been employed as an emitting layer in the fabrication of the organic light-emitting diodes. The optical and electrochemical features of calixarane-contained organic light-emitting diodes (Clx-OLED) have been also performed. The results showed that Clx-OLED exhibited blue emission and high external quantum efficacy. As a conclusion obtained results attributed that the synthesized calixarane derivative is a promising chromophore with efficient fluorescent quantum yield that provides it an attractive candidate for fabricating effective materials for fluorescent probes and labeling studies. This study was financially supported by the Scientific and Technological Research Council of Turkey (TUBITAK Grant no. 117Z402).

Keywords: calixarene, OLED, supramolecular chemistry, synthesis

Procedia PDF Downloads 253

Authors: Recep Kesli, Onur Turkyilmaz, Cengiz Demir

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Objective: Autoimmune collagen diseases occur with the immune reactions against the body’s own cell or tissues which cause inflammation and damage the tissues and organs. In this study, it was aimed to compare seropositivity rates and patterns of the anti-nuclear antibodies (ANA) in the diagnosis of four different autoimmune collagen tissue diseases (Rheumatoid Arthritis-RA, Systemic Lupus Erythematous-SLE, Scleroderma-SSc and Sjogren Syndrome-SS) with each other. Methods: One hundred eighty-eight patients applied to different clinics in Afyon Kocatepe University ANS Practice and Research Hospital between 11.07.2014 and 14.07.2015 that thought the different collagen disease such as RA, SLE, SSc and SS have participated in the study retrospectively. All the data obtained from the patients participated in the study were evaluated according to the included criteria. The historical archives belonging to the patients have been screened, assessed in terms of ANA positivity. The obtained data was analysed by using the descriptive statistics; chi-squared, Fischer's exact test. The evaluations were performed by SPSS 20.0 version and p < 0.05 level was considered as significant. Results: Distribution rates of the totally one hundred eighty-eight patients according to the diagnosis were found as follows: 82 (43.6%) were RA, 38 (20.2%) were SLE, 22 (11.7%) were SSc, and 46 (24.5%) were SS. Distribution of ANA positivity rates according to the collagen tissue diseases were found as follows; for RA were 54 (65,9 %), for SLE were 36 (94,7 %), for SSc were 18 (81,8 %), and for SS were 43 (93,5 %). Rheumatoid arthritis should be evaluated and classified as a different class among all the other investigated three autoimmune illnesses. ANA positivity rates were found as differently higher (91.5 %) in the SLE, SSc, and SS, from the RA (65.9 %). Differences at ANA positivity rates for RA and the other three diseases were found as statistically significant (p=0.015). Conclusions: Systemic autoimmune illnesses show broad spectrum. ANA positivity was found as an important predictor marker in the diagnosis of the rheumatologic illnesses. ANA positivity should be evaluated as more valuable and sensitive a predictor diagnostic marker in the laboratory findings of the SLE, SSc, and SS according to RA.

Keywords: antinuclear antibody (ANA), rheumatoid arthritis, scleroderma, Sjogren syndrome, systemic lupus Erythemotosus

Procedia PDF Downloads 243