Search results for: quantum mechanical calculations

Authors: Y. Benallou, K. Amara, O. Arbouche

Abstract:

In this paper, we report a density functional study of the structural, electronic and elastic properties of the ordered phases of SrxPb1-xS ternary semiconductor alloys namely rocksalt compounds: PbS and SrS and the rocksalt-based compounds: SrPb3S4, SrPbS2, and Sr3PbS4. These First-principles calculations have been performed using the full potential linearized augmented plane wave method (FP-LAPW) within the Generalized Gradient Approximation developed by Perdew–Burke–Ernzerhor for solids (PBEsol). The calculated structural parameters like the lattice parameters, the bulk modulus B and their pressure derivative B' are in reasonable agreement with the available experimental and theoretical data. In addition, the elastic properties such as elastic constants (C11, C12, and C44), the shear modulus G, the Young modulus E, the Poisson’s ratio ν and the B/G ratio are also given. For the electronic properties calculations, the exchange and correlation effects were treated by the Tran-Blaha modified Becke-Johnson (TB-mBJ) potential to prevent the shortcoming of the underestimation of the energy gaps in both LDA and GGA approximations. The obtained results are compared to available experimental data and to other theoretical calculations.

Keywords: SrxPb1-xS, GGA-PBEsol+TB-MBJ, density functional, Perdew–Burke–Ernzerhor, FP-LAPW

Procedia PDF Downloads 362

Authors: Sebastian Töpfer, Marta Gilaberte Basset, Jorge Fuenzalida, Fabian Steinlechner, Juan P. Torres, Markus Gräfe

Abstract:

This work introduces a combination of digital phase-shifting holography with a non-linear interferometer using undetected photons. Non-linear interferometers can be used in combination with a measurement scheme called quantum imaging with undetected photons, which allows for the separation of the wavelengths used for sampling an object and detecting it in the imaging sensor. This method recently faced increasing attention, as it allows to use of exotic wavelengths (e.g., mid-infrared, ultraviolet) for object interaction while at the same time keeping the detection in spectral areas with highly developed, comparable low-cost imaging sensors. The object information, including its transmission and phase influence, is recorded in the form of an interferometric pattern. To collect these, this work combines the method of quantum imaging with undetected photons with digital phase-shifting holography with a minimal sampling of the interference. With this, the quantum imaging scheme gets extended in its measurement capabilities and brings it one step closer to application. Quantum imaging with undetected photons uses correlated photons generated by spontaneous parametric down-conversion in a non-linear interferometer to create indistinguishable photon pairs, which leads to an effect called induced coherence without induced emission. Placing an object inside changes the interferometric pattern depending on the object’s properties. Digital phase-shifting holography records multiple images of the interference with determined phase shifts to reconstruct the complete interference shape, which can afterward be used to analyze the changes introduced by the object and conclude its properties. An extensive characterization of this method was done using a proof-of-principle setup. The measured spatial resolution, phase accuracy, and transmission accuracy are compared for different combinations of camera exposure times and the number of interference sampling steps. The current limits of this method are shown to allow further improvements. To summarize, this work presents an alternative holographic measurement method using non-linear interferometers in combination with quantum imaging to enable new ways of measuring and motivating continuing research.

Keywords: digital holography, quantum imaging, quantum holography, quantum metrology

Procedia PDF Downloads 71

Authors: Boguslaw Schreyer

Abstract:

In some types of wheeled robots it is important to secure starting acceleration and deceleration maxima while at the same time maintaining transversal stability. In this paper torque distribution between the front and rear wheels as well as the timing of torque application have been calculated. Both secure an optimum traction coefficient. This paper also identifies required input signals to a control unit, which controls the torque values and timing. Using a three dimensional, two mass model of a robot developed by the author a computer simulation was performed confirming the calculations presented in this paper. These calculations were also implemented and confirmed during military robot testing.

Keywords: robot dynamics, torque distribution, traction coefficient, wheeled robots

Procedia PDF Downloads 296

Authors: A. Albar, U. Schwingenschlogel

Abstract:

Device applications of transparent conducting oxides require a thorough understanding of the physical and chemical properties of the involved interfaces. We use ab-initio calculations within density functional theory to investigate the electronic states at the SnO/SnO2 hetero-interface. Tin dioxide and monoxide are transparent materials with high n-type and p-type mobilities, respectively. This work aims at exploring the modifications of the electronic states, in particular the charge transfer, in the vicinity of the hetero-interface. The (110) interface is modeled by a super-cell approach in order to minimize the mismatch between the lattice parameters of the two compounds. We discuss the electronic density of states as a function of the distance to the interface.

Keywords: density of states, ab-initio calculations, interface states, charge transfer

Procedia PDF Downloads 385

Authors: Constantin Z. Leshan

Abstract:

Hole Vacuum theory is based on discontinuous spacetime that contains vacuum holes. Vacuum holes can explain gravitation, some laws of quantum mechanics and allow teleportation of matter. All massive bodies emit a flux of holes which curve the spacetime; if we increase the concentration of holes, it leads to length contraction and time dilation because the holes do not have the properties of extension and duration. In the limited case when space consists of holes only, the distance between every two points is equal to zero and time stops - outside of the Universe, the extension and duration properties do not exist. For this reason, the vacuum hole is the only particle in physics capable of describing gravitation using its own properties only. All microscopic particles must 'jump' continually and 'vibrate' due to the appearance of holes (impassable microscopic 'walls' in space), and it is the cause of the quantum behavior. Vacuum holes can explain the entanglement, non-locality, wave properties of matter, tunneling, uncertainty principle and so on. Particles do not have trajectories because spacetime is discontinuous and has impassable microscopic 'walls' due to the simple mechanical motion is impossible at small scale distances; it is impossible to 'trace' a straight line in the discontinuous spacetime because it contains the impassable holes. Spacetime 'boils' continually due to the appearance of the vacuum holes. For teleportation to be possible, we must send a body outside of the Universe by enveloping it with a closed surface consisting of vacuum holes. Since a material body cannot exist outside of the Universe, it reappears instantaneously in a random point of the Universe. Since a body disappears in one volume and reappears in another random volume without traversing the physical space between them, such a transportation method can be called teleportation (or Hole Teleportation). It is shown that Hole Teleportation does not violate causality and special relativity due to its random nature and other properties. Although Hole Teleportation has a random nature, it can be used for colonization of extrasolar planets by the help of the method called 'random jumps': after a large number of random teleportation jumps, there is a probability that the spaceship may appear near a habitable planet. We can create vacuum holes experimentally using the method proposed by Descartes: we must remove a body from the vessel without permitting another body to occupy this volume.

Keywords: border of the Universe, causality violation, perfect isolation, quantum jumps

Procedia PDF Downloads 394

Authors: Mahsa Fathollahzadeh

Abstract:

The quick advancement of nanotechnology necessitates the creation of innovative theoretical approaches to elucidate complex experimental findings and forecast novel capabilities of nanodevices. Therefore, over the past ten years, a difficult task in quantum chemistry has been comprehending electron and spin transport in molecular devices. This thorough evaluation presents a comprehensive overview of current research and its status in the field of molecular electronics, emphasizing the theoretical applications to various device types and including a brief introduction to theoretical methods and their practical implementation plan. The subject matter includes a variety of molecular mechanisms like molecular cables, diodes, transistors, electrical and visual switches, nano detectors, magnetic valve gadgets, inverse electrical resistance gadgets, and electron tunneling exploration. The text discusses both the constraints of the method presented and the potential strategies to address them, with a total of 183 references.

Keywords: chemistry, nanotechnology, quantum, molecule, spin

Procedia PDF Downloads 14

Authors: P. Tej, P. Kněž, M. Blank

Abstract:

The paper presents design and production of thin-walled U-profile footbridge made of UHPFRC. The main structure of the bridge is one prefabricated shell structure made of UHPFRC with dispersed steel fibers without any conventional reinforcement. The span of the bridge structure is 10 m and the clear width of 1.5 m. The thickness of the UHPFRC shell structure oscillated in an interval of 30-45 mm. Several calculations were made during the bridge design and compared with the experiments. For the purpose of verifying the calculations, a segment of 1.5 m was first produced, followed by the whole footbridge for testing. After the load tests were done, the design was optimized to cast the final footbridge.

Keywords: footbridge, non-linear analysis, shell structure, UHPFRC, Ultra-High Performance Fibre Reinforced Concrete

Procedia PDF Downloads 199

Authors: Ridha Zgolli, Ahmed Belhaj, Maroua Ennouri

Abstract:

This study presents a new method to predict cavitation area that may be eroded. It is based on the post-treatment of URANS simulations in cavitant flows. The most RANS calculations with incompressible consideration are based on cavitation model using mixture fluid with density (ρm) calculated as a function of liquid density (ρliq), vapour or gas density (ρvap) and vapour or gas volume fraction α (ρm = αρvap + (1-α) ρliq). The calculations are performed on hydrofoil geometries and compared with experimental works concerning flows characteristics (size of pocket, pressure, velocity). We present here the used cavitation model and the approach followed to evaluate the value of α fixing the shape of pocket around wall before collapsing.

Keywords: flows, CFD, cavitation, erosion

Procedia PDF Downloads 307

Authors: Moustafa Osman Mohammed

Abstract:

The photocurrent generations are influencing ultra-high efficiency solar cells based on self-assembled quantum dot (QD) nanostructures. Nanocrystal quantum dots (QD) provide a great enhancement toward solar cell efficiencies through the use of quantum confinement to tune absorbance across the solar spectrum enabled multi-exciton generation. Based on theoretical predictions, QDs have potential to improve systems efficiency in approximate regular electrons excitation intensity greater than 50%. In solar cell devices, an intermediate band formed by the electron levels in quantum dot systems. The spatial architecture is exploring how can solar cell integrate and produce not only high open circuit voltage (> 1.7 eV) but also large short-circuit currents due to the efficient absorption of sub-bandgap photons. In the proposed QD system, the structure allows barrier material to absorb wavelengths below 700 nm while multi-photon processes in the used quantum dots to absorb wavelengths up to 2 µm. The assembly of the electronic model is flexible to demonstrate the atoms and molecules structure and material properties to tune control energy bandgap of the barrier quantum dot to their respective optimum values. In terms of energy virtual conversion, the efficiency and cost of the electronic structure are unified outperform a pair of multi-junction solar cell that obtained in the rigorous test to quantify the errors. The milestone toward achieving the claimed high-efficiency solar cell device is controlling the edge causes of energy bandgap between the barrier material and quantum dot systems according to the media design limits. Despite this remarkable potential for high photocurrent generation, the achievable open-circuit voltage (Voc) is fundamentally limited due to non-radiative recombination processes in QD solar cells. The orientation of voltage recovery system is compared theoretically with experimental Voc variation in mediation upper–limit obtained one diode modeling form at the cells with different bandgap (Eg) as classified in the proposed spatial architecture. The opportunity for improvement Voc is valued approximately greater than 1V by using smaller QDs through QD solar cell recovery systems as confined to other micro and nano operations states.

Keywords: nanotechnology, photovoltaic solar cell, quantum systems, renewable energy, environmental modeling

Procedia PDF Downloads 125

Authors: Bokolombe Pitchou Ngoy, John Mack, Tebello Nyokong

Abstract:

Synthesis and photochemical studies of BODIPY dyes have been investigated in this work in order to have a broad benchmark of this functionalized photosensitizer for biological applications such as photodynamic therapy or antimicrobial activity. The common acid catalyzed synthetic method was used, and BODIPY dyes were obtained in quite a good yield (25 %) followed by bromination and Knoevenagel condensation to afford the BODIPY dyes conjugated with maximum absorbance in the near-infrared region of the electromagnetic spectrum. The fluorescence lifetimes, fluorescence quantum yield, and Singlet oxygen quantum yield of the conjugated BODIPY dyes were determined in different solvents by using Time Correlation Single Photon Counting (TCSPC), fluorimeter, and Laser Flash Photolysis respectively. It was clearly shown that the singlet oxygen quantum yield was higher in THF followed by DMSO compared to another solvent. The same trend was observed for the fluorescence lifetimes.

Keywords: BODIPY, photodynamic therapy, photosensitizer, singlet oxygen

Procedia PDF Downloads 268

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

Abstract:

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

Procedia PDF Downloads 167

Authors: Di Han, Lingfeng Li

Abstract:

Selection of low-temperature separation dehydration and dehydrochlorination process applicable to skid design, using Hysys software to simulate the low-temperature separation dehydration and dehydrochlorination process under different refrigeration modes, focusing on comparing the refrigeration effect of different refrigeration modes, the condensation amount of hydrocarbon liquids and alcoholic wastewater, as well as the adaptability of the process, and determining the low-temperature separation process applicable to the natural gas dehydration and dehydrochlorination skid into the design of skid; and finally, to carry out the CNG recycling process calculations of the processed qualified natural gas and to determine the dehydration scheme and the key parameters of the compression process.

Keywords: skidding, dehydration and dehydrochlorination, cryogenic separation process, CNG recovery process calculations

Procedia PDF Downloads 117

Authors: Emily Stamm, Neil Smyth, Elizabeth O'Sullivan

Abstract:

In Identity-Based Encryption (IBE), an identity, such as a username, email address, or domain name, acts as the public key. IBE consolidates the PKI by eliminating the repetitive process of requesting public keys for each message encryption. Two of the most popular schemes are Sakai-Kasahara (SAKKE), which is based on elliptic curve pairings, and the Ducas, Lyubashevsky, and Prest lattice scheme (DLP- Lattice), which is based on quantum-secure lattice cryptography. In or- der to embed the schemes in a standard enterprise setting, both schemes are implemented as shared system libraries and integrated into a REST service that functions at the enterprise level. The performance of both schemes as libraries and services is compared, and the practicalities of implementation and application are discussed. Our performance results indicate that although SAKKE has the smaller key and ciphertext sizes, DLP-Lattice is significantly faster overall and we recommend it for most enterprise use cases.

Keywords: identity-based encryption, post-quantum cryptography, lattice-based cryptography, IBE

Procedia PDF Downloads 95

Authors: Irna Malganova

Abstract:

The paper assessed the effectiveness of the use of urban functional zoning using the method of M.A. Kramer by the example of Kazan city (Republic of Tatarstan, Russian Federation) using geoinformation technologies. On the basis of the data obtained, the calculations were carried out to obtain data on population density, overcoming geographic determinism, as well as the effectiveness of the formation of urban frameworks. The authors proposed recommendations for the effectiveness of municipal frameworks in the period from 2018 to 2021: economic, social, environmental and social. The study of effective territorial planning in a given period allows to display of the dynamics of planning changes, as well as assessment of changes in the formation of urban frameworks. Based on the incoming data obtained from the master plan of the municipal formation of Kazan, in the period from 2018 to 2021, there was an increase in population by 13841 people or 1.1% of the values of 2018. In addition, the area of Kazan increased by 2419.6 hectares. In the structure of the distribution of areas of functional zones, there was an increase in such zones of the municipality as zones of residential and public purpose. Changes in functional zoning, as well as territories requiring reorganization, are presented using geoinformation technologies in open-source software Quantum Geographic Information System (QGIS 3.32). According to the calculations based on the method of functional zoning efficiency by M.A. Kreimer, the territorial-planning structure of Kazan City is quite effective. However, in the development of spatial planning concepts, it is possible to emphasize the weakened interest of the population in the development of territorial planning documents. Thus, the approach to spatial planning of Kazan differs from foreign methods and approaches based on the joint development of planning directions and development of territories of municipalities between the developers of the planning structure, business representatives and the population. The population plays the role of the target audience on which territorial planning is oriented. It follows that there is a need to satisfy the opinions and demands of the population.

Keywords: spatial development, metamorphosis, Kazan city, spatial planning, efficiency, geographic determinism., GIS, QGIS

Procedia PDF Downloads 49

Authors: Bilal Jabakhanji, Dimitris Kazazis, Adrien Michon, Christophe Consejo, Wilfried Desrat, Benoit Jouault

Abstract:

In this paper, we investigate the electrical properties of graphene grown by Chemical Vapor Deposition (CVD) on the Si face of SiC substrates. Depending on the growth condition, hole or electron doping can be achieved, down to a few 1011cm−2. The high homogeneity of the graphene and the low intrinsic carrier concentration, allow the remarkable observation of the Half Integer Quantum Hall Effect, typical of graphene, at the centimeter scale.

Keywords: graphene, quantum hall effect, chemical vapor, deposition, silicon carbide

Procedia PDF Downloads 636

Authors: M. Ziółkowska, J. T. Duda, J. Milewska-Duda

Abstract:

This paper describes an approach to the adsorption phenomena modeling aimed at specifying the adsorption mechanisms on localized or nonlocalized adsorbent sites, when applied to the nanocarbons. The concept comes from the fundamental thermodynamic description of adsorption equilibrium and is based on numerical calculations of the hydrogen adsorbed particles volume on the surface of selected nanocarbons: single-walled nanotube and nanocone. This approach enables to obtain information on adsorption mechanism and then as a consequence to take appropriate mathematical adsorption model, thus allowing for a more reliable identification of the material porous structure. Theoretical basis of the approach is discussed and newly derived results of the numerical calculations are presented for the selected nanocarbons.

Keywords: adsorption, mathematical modeling, nanocarbons, numerical analysis

Procedia PDF Downloads 234

Authors: G. P. Abdel Rahim, M. María Guadalupe Moreno Armenta, Jairo Arbey Rodriguez

Abstract:

We investigated the structure and electronic properties of the compound Mg1-xBixO with varying concentrations of 0, ¼, ½, and ¾ x bismuth in the the NaCl (rock-salt) and WZ (wurtzite) phases. The calculations were performed using the first-principles pseudo-potential method within the framework of spin density functional theory (DFT). Our calculations predict that for Bi concentrations greater than ~70%, the WZ structure is more favorable than the NaCl one and that for x = 0 (pure MgO), x = 0.25 and x = 0.50 of Bi concentration the NaCl structure is more favorable than the WZ one. For x = 0.75 of Bi, a transition from wurtzite towards NaCl is possible, when the pressure is about 22 GPa. Also It has been observed the crystal lattice constant closely follows Vegard’s law, that the bulk modulus and the cohesion energy decrease with the concentration x of Bi.

Keywords: DFT, Mg1-xBixO, pseudo-potential, rock-salt, wurtzite

Procedia PDF Downloads 493

Authors: Bipin Popat Sonawane

Abstract:

After 1988 Electron muon Collaboration (EMC) announcement of measurement of spin dependent structure function, it has been found that it has become a need to understand spin structure of a hadron. In the study of three-dimensional spin structure of a proton, we need to understand the foundation of quantum field theory in terms of electro-weak and strong theories using rigorous mathematical theories and models. In the process of understanding the inner dynamical stricture of proton we need understand the mathematical formalism in perturbative quantum chromodynamics (pQCD). In QCD processes like proton-proton collision at high energy we calculate cross section using conventional collinear factorization schemes. In this calculations, parton distribution functions (PDFs) and fragmentation function are used which provide the information about probability density of finding quarks and gluons ( partons) inside the proton and probability density of finding final hadronic state from initial partons. In transverse momentum dependent (TMD) PDFs and FFs, collectively called as TMDs, take an account for intrinsic transverse motion of partons. The TMD factorization in the calculation of cross sections provide a scheme of hadronic and partonic states in the given QCD process. In this study we review Transverse Momentum Dependent (TMD) factorization scheme using Collins-Soper-Sterman (CSS) Formalism. CSS formalism considers the transverse momentum dependence of the partons, in this formalism the cross section is written as a Fourier transform over a transverse position variable which has physical interpretation as impact parameter. Along with this we compare this formalism with improved CSS formalism. In this work we study the TMD evolution schemes and their comparison with other schemes. This would provide description in the process of measurement of transverse single spin asymmetry (TSSA) in hadro-production and electro-production of J/psi meson at RHIC, LHC, ILC energy scales. This would surely help us to understand J/psi production mechanism which is an appropriate test of QCD.

Keywords: QCD, PDF, TMD, CSS

Procedia PDF Downloads 38

Authors: N. Zandi, M. Sitarz, J. Jastrzebski, M. Vagheian, J. Choinski, A. Stolarz, A. Trzcinska

Abstract:

¹³⁵La with the half-life of 19.5 h can be considered as a good candidate for Auger therapy. ¹³⁵La decays almost 100% by electron capture to the stable ¹³⁵Ba. In this study, all important possible reactions leading to ¹³⁵La production are investigated in details, and the corresponding theoretical yield for each reaction using the Monte-Carlo method (MCNPX code) are presented. Among them, the best reaction based on the cost-effectiveness and production yield regarding Poland facilities equipped with medical cyclotron has been selected. ¹³⁵La is produced using 16.5 MeV proton beam of general electric PET trace cyclotron through the ¹³⁵Ba(p,n)¹³⁵La reaction. Moreover, for a consistent facilitating comparison between the theoretical calculations and the experimental measurements, the beam current and also the proton beam energy is measured experimentally. Then, the obtained proton energy is considered as the entrance energy for the theoretical calculations. The production yield finally is measured and compared with the results obtained using the MCNPX code. The results show the experimental measurement and the theoretical calculations are in good agreement.

Keywords: efficient ¹³⁵La production, proton cyclotron energy measurement, MCNPX code, theoretical and experimental production yield

Procedia PDF Downloads 113

Authors: Mykhailo Moskalets, Pablo Burset, Benjamin Roussel, Christian Flindt

Abstract:

The single-particle injection from the Andreev level and how such injection is simulated using a voltage pulse are discussed. Recently, high-speed quantum-coherent electron sources injecting one- to few-particle excitations into the Fermi sea have been experimentally realized. The main obstacle to using these excitations as flying qubits for quantum-information processing purposes is decoherence due to the long-range Coulomb interaction. An obvious way to get around this difficulty is to employ electrically neutral excitations. Here it is discussed how such excitations can be generated on-demand using the same injection principles as in existing electron sources. Namely, with the help of a voltage pulse of a certain shape applied to the Fermi sea or using a driven quantum dot with superconducting correlations. The advantage of the latter approach is the possibility of varying the electron-hole content in the excitation and the possibility of creating a charge-neutral but spin-dipole excitation.

Keywords: Andreev level, on-demand, single-electron, spin-dipole

Procedia PDF Downloads 60

Authors: J. Prathap Kumar, G. Vaitheeswaran

Abstract:

The present study investigates the role of ammonium and potassium ion in the electronic, bonding and optical properties of dinitramide salts due to their stability and non-toxic nature. A detailed analysis of bonding between NH₄ and K with dinitramide, optical transitions from the valence band to the conduction band, absorption spectra, refractive indices, reflectivity, loss function are reported. These materials are well known as oxidizers in solid rocket propellants. In the present work, we use full potential linear augmented plane wave (FP-LAPW) method which is implemented in the Wien2k package within the framework of density functional theory. The standard DFT functional local density approximation (LDA) and generalized gradient approximation (GGA) always underestimate the band gap by 30-40% due to the lack of derivative discontinuities of the exchange-correlation potential with respect to an occupation number. In order to get reliable results, one must use hybrid functional (HSE-PBE), GW calculations and Tran-Blaha modified Becke-Johnson (TB-mBJ) potential. It is very well known that hybrid functionals GW calculations are very expensive, the later methods are computationally cheap. The new developed TB-mBJ functionals use information kinetic energy density along with the charge density employed in DFT. The TB-mBJ functionals cannot be used for total energy calculations but instead yield very much improved band gap. The obtained electronic band gap at gamma point for both the ammonium dinitramide and potassium dinitramide are found to be 2.78 eV and 3.014 eV with GGA functional, respectively. After the inclusion of TB-mBJ, the band gap improved by 4.162 eV for potassium dinitramide and 4.378 eV for ammonium dinitramide. The nature of the band gap is direct in ADN and indirect in KDN. The optical constants such as dielectric constant, absorption, and refractive indices, birefringence values are presented. Overall as there are no experimental studies we present the improved band gap with TB-mBJ functional following with optical properties.

Keywords: ammonium dinitramide, potassium dinitramide, DFT, propellants

Procedia PDF Downloads 132

Authors: Negar Mesgara, Laleh Maleknia

Abstract:

In this paper, electrospun CdTe quantum dot / nylon-6 nanofiber mats were successfully prepared. The nanofiber mats were characterized by FE-SEM, XRD and EDX analyses. The results revealed that fibers in different distinct sizes (nano and subnano scale) were obtained with the electrospinning parameters. The phenomenon of ‘on ‘ and ‘off ‘ luminescence intermittency (blinking) of CdTe QDs in nylon-6 was investigated by single-molecule optical microscopy, and we identified that the intermittencies of single QDs were correlated with the interaction of water molecules absorbed on the QD surface. The ‘off’ times, the interval between adjacent ‘on’ states, remained essentially unaffected with an increase in excitation intensity. In the case of ‘on’ time distribution, power law behavior with an exponential cutoff tail is observed at longer time scales. These observations indicate that the luminescence blinking statistics of water-soluble single CdTe QDs is significantly dependent on the aqueous environment, which is interpreted in terms of passivation of the surface trap states of QDs.

Keywords: electrospinning, CdTe quantum dots, Nylon-6, Nanocomposite

Procedia PDF Downloads 399

Authors: Nanxi Miao, Junjie Wang

Abstract:

The discovery of 2D materials with distinct compositions and properties has been a research aim since the report of graphene. One of the latest members of the 2D material family is MXene, which is produced from the topochemical deintercalation of the A layer from a laminate MAX phase. Recently, analogous 2D MBenes (transitional metal borides) have been predicted by theoretical calculations as excellent alternatives in applications such as metal-ion batteries, magnetic devices, and catalysts. However, the practical applications of two-dimensional (2D) transition-metal borides (MBenes) have been severely hindered by the lack of accessible MBenes because of the difficulties in the selective etching of traditional ternary MAB phases with orthorhombic symmetry (ort-MAB). Here, we discover a family of ternary hexagonal MAB (h-MAB) phases and 2D hexagonal MBenes (h-MBenes) by ab initio predictions and experiments. Calculations suggest that the ternary h-MAB phases are more suitable precursors for MBenes than the ort-MAB phases. Based on the prediction, we report the experimental synthesis of h-MBene HfBO by selective removal of in from h-MAB Hf2InB2. The synthesized 2D HfBO delivered a specific capacity of 420 mAh g-1 as an anode material in lithium-ion batteries, demonstrating the potential for energy-storage applications. The discovery of this h-MBene HfBO added a new member to the growing family of 2D materials and provided opportunities for a wide range of novel applications.

Keywords: 2D materials, DFT calculations, high-throughput screening, lithium-ion batteries

Procedia PDF Downloads 37

Authors: Alireza Abdikian

Abstract:

By assuming a quantum relativistic degenerate electron-positron (e-p) plasma media, the nonlinear acoustic solitary propagation in the presence of the stationary ions for neutralizing the plasma background of bounded cylindrical geometry was investigated. By using the standard reductive perturbation technique with cooperation the quantum hydrodynamics model for the e-p fluid, the spherical Kadomtsev-Petviashvili equation was derived for small but finite amplitude waves and was given the solitary wave solution for the parameters relevant for dense astrophysical objects such as white dwarf stars. By using a suitable coordinate transformation and using improved F-expansion technique, the SKP equation can be solved analytically. The numerical results reveal that the relativistic effects lead to propagate the electrostatic bell shape structures and by increasing the relativistic effects, the amplitude and the width of the e-p acoustic solitary wave will decrease.

Keywords: Electron-positron plasma, Acoustic solitary wave, Relativistic plasmas, the spherical Kadomtsev-Petviashvili equation

Procedia PDF Downloads 117

Authors: Mehrnaz Mostafavi

Abstract:

Perovskite nanocrystals and quantum dots have emerged as leaders in the field of photovoltaic technologies, demonstrating exceptional light-harvesting abilities and stability. This study investigates the substantial progress and potential of these nano-sized materials in transforming solar energy conversion. The research delves into the foundational characteristics and production methods of perovskite nanocrystals and quantum dots, elucidating their distinct optical and electronic properties that render them well-suited for photovoltaic applications. Specifically, it examines their outstanding light absorption capabilities, enabling more effective utilization of a wider solar spectrum compared to traditional silicon-based solar cells. Furthermore, this paper explores the improved durability achieved in perovskite nanocrystals and quantum dots, overcoming previous challenges related to degradation and inconsistent performance. Recent advancements in material engineering and techniques for surface passivation have significantly contributed to enhancing the long-term stability of these nanomaterials, making them more commercially feasible for solar cell usage. The study also delves into the advancements in device designs that incorporate perovskite nanocrystals and quantum dots. Innovative strategies, such as tandem solar cells and hybrid structures integrating these nanomaterials with conventional photovoltaic technologies, are discussed. These approaches highlight synergistic effects that boost efficiency and performance. Additionally, this paper addresses ongoing challenges and research endeavors aimed at further improving the efficiency, stability, and scalability of perovskite nanocrystals and quantum dots in photovoltaics. Efforts to mitigate concerns related to material degradation, toxicity, and large-scale production are actively pursued, paving the way for broader commercial application. In conclusion, this paper emphasizes the significant role played by perovskite nanocrystals and quantum dots in advancing photovoltaic technologies. Their exceptional light-harvesting capabilities, combined with increased stability, promise a bright future for next-generation solar cells, ushering in an era of highly efficient and cost-effective solar energy conversion systems.

Keywords: perovskite nanocrystals, quantum dots, photovoltaic technologies, light-harvesting, solar energy conversion, stability, device designs

Procedia PDF Downloads 45

Authors: Sivakumar Kottapalli, Abdesselam Abdelouas, Christoph Hartnack

Abstract:

Spent nuclear fuel generates a mixed field of ionizing radiation to the water. This radiation field is generally dominated by gamma rays and a limited flux of fast neutrons. The fuel cladding effectively attenuates beta and alpha particle radiation. Small fraction of the spent nuclear fuel exhibits some degree of fuel cladding penetration due to pitting corrosion and mechanical failure. Breaches in the fuel cladding allow the exposure of small volumes of water in the cask to alpha and beta ionizing radiation. The safety of the transport of radioactive material is assured by the package complying with the IAEA Requirements for the Safe Transport of Radioactive Material SSR-6. It is of high interest to avoid generation of hydrogen inside the cavity which may to an explosive mixture. The risk of hydrogen production along with other radiation gases should be analyzed for a typical spent fuel for safety issues. This work aims to perform a realistic study of the production of hydrogen by radiolysis assuming most penalizing initial conditions. It consists in the calculation of the radionuclide inventory of a pellet taking into account the burn up and decays. Westinghouse 17X17 PWR fuel has been chosen and data has been analyzed for different sets of enrichment, burnup, cycles of irradiation and storage conditions. The inventory is calculated as the entry point for the simulation studies of hydrogen production by radiolysis kinetic models by MAKSIMA-CHEMIST. Dose rates decrease strongly within ~45 μm from the fuel surface towards the solution(water) in case of alpha radiation, while the dose rate decrease is lower in case of beta and even slower in case of gamma radiation. Calculations are carried out to obtain spectra as a function of time. Radiation dose rate profiles are taken as the input data for the iterative calculations. Hydrogen yield has been found to be around 0.02 mol/L. Calculations have been performed for a realistic scenario considering a capsule containing the spent fuel rod. Thus, hydrogen yield has been debated. Experiments are under progress to validate the hydrogen production rate using cyclotron at > 5MeV (at ARRONAX, Nantes).

Keywords: radiolysis, spent fuel, hydrogen, cyclotron

Procedia PDF Downloads 494

Authors: Dirk Zapf, Bastian Leuger

Abstract:

For several years, natural gas and crude oil have been stored in salt caverns in Germany and also worldwide. The dimensioning concepts have been continuously developed from a rock mechanics point of view. In addition to the possibilities of realizing large numerical calculation models based on real survey data nowadays, especially the consideration of mechanical processes such as damage and healing played a role in the development of adequate material laws. In addition, thermodynamic aspects have had to be considered for some years in the operation of a gas storage cavern since temperature changes have a significant influence on the stress states in the vicinity of a storage cavern. The possibility of thermally induced fracturing processes is also investigated in the context of rock mechanics dimensioning. In recent years, the energy crisis and the finite nature of fossil fuel use have led to increased discussion of the use of salt caverns for hydrogen storage. In this paper, state of the art is presented, the current research work is described, and an outlook is given as to which questions still need to be answered from a rock mechanics point of view in connection with large-scale storage of hydrogen in salt caverns.

Keywords: cavern design, hydrogen, rock salt, thermomechanical coupled calculations

Procedia PDF Downloads 75

Authors: Konrad Pietrykowski, Michał Gęca, Michał Bialy

Abstract:

The paper presents the results of the crankshaft strength simulation. The crankshaft was taken from the opposed piston engine. Calculations were made using finite element method (FEM) in Abaqus software. This program allows to perform strength tests of individual machine parts as well as their assemblies. The crankshaft that was used in the calculations will be used in the two-stroke aviation research aircraft engine. The assumptions for the calculations were obtained from the AVL Boost software, from one-dimensional engine cycle model and from the multibody model using the method developed in the MSC Adams software. The research engine will be equipped with 3 combustion chambers and two crankshafts. In order to shorten the calculation time, only one crankcase analysis was performed. The cut of the shaft has been selected with the greatest forces resulting from the engine operation. Calculations were made for two cases. For maximum piston force when maximum bending load occurs and for the maximum torque. Cast iron material was adopted. For this material, Poisson's number, density, and Young's modulus were determined. The computational grid contained of 1,977,473 Tet elements. This type of elements was chosen because of the complex design of the crankshaft. Results are presented in the form of stress distributions maps and displacements on the surface and inside the geometry of the shaft. The results show the places of tension stresses, however, no stresses are exceeded at any place. The shaft can thus be applied to the engine in its present form. Acknowledgement: This work has been realized in the cooperation with The Construction Office of WSK 'PZL-KALISZ’ S.A. and is part of Grant Agreement No. POIR.01.02.00-00-0002/15 financed by the Polish National Centre for Research and Development.

Keywords: aircraft diesel engine, crankshaft, finite element method, two-stroke engine

Procedia PDF Downloads 159

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

Abstract:

Metal enhanced luminescence of alkyl-capped silicon quantum dots (C11-SiQDs) was obtained by mixing C11-SiQDs with silver nanoparticles (AgNPs). C11-SiQDs have been synthesized by galvanostatic method of p-Si (100) wafers followed by a thermal hydrosilation reaction of 1-undecene in refluxing toluene in order to extract alkyl-capped silicon quantum dots from porous Si. The chemical characterization of C11-SiQDs was carried out using X-ray photoemission spectroscopy (XPS). C11-SiQDs have a crystalline structure with a diameter of 5 nm. Silver nanoparticles (AgNPs) of two different sizes were synthesized also using photochemical reduction of silver nitrate with sodium dodecyl sulphate. The synthesized Ag nanoparticles have a polycrystalline structure with an average particle diameter of 100 nm and 30 nm, respectively. A significant enhancement up to 10 and 4 times in the luminescence intensities was observed for AgNPs100/C11-SiQDs and AgNPs30/C11-SiQDs mixtures, respectively using 488 nm as an excitation source. The enhancement in luminescence intensities occurs as a result of the coupling between the excitation laser light and the plasmon bands of Ag nanoparticles; thus this intense field at Ag nanoparticles surface couples strongly to C11-SiQDs. The results suggest that the larger Ag nanoparticles i.e.100 nm caused an optimum enhancement in the luminescence intensity of C11-SiQDs which reflect the strong interaction between the localized surface plasmon resonance of AgNPs and the electric field forming a strong polarization near C11-SiQDs.

Keywords: silicon quantum dots, silver nanoparticles (AgNPs), luminescence, plasmon

Procedia PDF Downloads 343

Authors: Zahra Sadeghian

Abstract:

This paper reports on the geometrical parameters optimized of the stationary point for the 2,3-Bis(furan-2-yl)pyrazino[2,3-f][1,10]phenanthroline. The calculations are performed using density functional theory (DFT) method at the B3LYP/LanL2DZ level. We determined bond lengths and bond angles values for the compound and calculate the amount of bond hybridization according to the natural bond orbital theory (NBO) too. The energy of frontier orbital (HOMO and LUMO) are computed. In addition, calculated data are accurately compared with the experimental result. This comparison show that the our theoretical data are in reasonable agreement with the experimental values.

Keywords: 2, 3-Bis(furan-2-yl)pyrazino[2, 3-f][1, 10]phenanthroline, density functional theory, theorical calculations, LanL2DZ level, B3LYP level

Procedia PDF Downloads 342