Search results for: low-dimensional quantum magnets

Authors: Rajasekar Elangopandian, Anand Shanmugam

Abstract:

In order to reduce the cost of launching satellite and payloads to the orbit this project envisages some immense combined technology. This new technology in space odyssey contains literally four concepts. The first mode in this innovation is flight mission characteristics which, says how the mission will induct. The conventional technique of magnetic levitation will help us to produce the initial thrust. The name states reusable launch vehicle shows its viability of reuseness. The flight consists miniature rocket which produces the required thrust and the two JATO (jet assisted takeoff) boosters which gives the initial boost for the vehicle. The vehicle ostensibly looks like an airplane design and will be located on the super conducting rail track. When the high power electric current given to the rail track, the vehicle starts floating as per the principle of magnetic levitation. If the flight reaches the particular takeoff distance the two boosters gets starts and will give the 48KN thrust each. Obviously it`ll follow the vertical path up to the atmosphere end/start to space. As soon as it gets its speed the two boosters will cutoff. Once it reaches the space the inbuilt spacecraft keep the satellite in the desired orbit. When the work finishes, the apogee motors gives the initial kick to the vehicle to come in to the earth’s atmosphere with 22N thrust and automatically comes to the ground by following the free fall, the help of gravitational force. After the flying region it makes the spiral flight mode then gets landing where the super conducting levitated rail track located. It will catch up the vehicle and keep it by changing the poles of magnets and varying the current. Initial cost for making this vehicle might be high but for the frequent usage this will reduce the launch cost exactly half than the now-a-days technology. The incorporation of such a mechanism gives `hybrid` and the reusability gives `reusable launch vehicle` and ultimately Hybrid reusable launch vehicle.

Keywords: the two JATO (jet assisted takeoff) boosters, magnetic levitation, 48KN thrust each, 22N thrust and automatically comes to the ground

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Authors: Sharmin Sultana, Reinhard Schlickeiser

Abstract:

A degenerate relativistic quantum plasma (DRQP) system (containing relativistically degenerate electrons, degenerate/non-degenerate light nuclei, and non-degenerate heavy nuclei) is considered to investigate the propagation characteristics of electrostatic solitary waves (in the ionic scale length) theoretically and numerically. The ion-acoustic solitons are found to be associated with the modified ion-acoustic waves (MIAWs) in which inertia (restoring force) is provided by mass density of the light or heavy nuclei (degenerate pressure of the cold electrons). A mechanical-motion analog (Sagdeev-type) pseudo-potential approach is adopted to study the properties of large amplitude solitary waves. The basic properties of the large amplitude MIAWs and their existence domain in terms of soliton speed (Mach number) are examined. On the other hand, a multi-scale perturbation approach, leading to an evolution equation for the envelope dynamics, is adopted to derive the cubic nonlinear Schrödinger equation (NLSE). The criteria for the occurrence of modulational instability (MI) of the MIAWs are analyzed via the nonlinear dispersion relation of the NLSE. The possibility for the formation of highly energetic localized modes (e.g. peregrine solitons, rogue waves, etc.) is predicted in such DRQP medium. Peregrine solitons or rogue waves with amplitudes of several times of the background are observed to form in DRQP. The basic features of these modulated waves (e.g. envelope solitons, peregrine solitons, and rogue waves), which are found to form in DRQP, and their MI criteria (on the basis of different intrinsic plasma parameters), are investigated. It is emphasized that our results should be useful in understanding the propagation characteristics of localized disturbances and the modulation dynamics of envelope solitons, and their instability criteria in astrophysical DRQP system (e.g. white dwarfs, neutron stars, etc., where matters under extreme conditions are assumed to exist) and also in ultra-high density experimental plasmas.

Keywords: degenerate plasma, envelope solitons, modified ion-acoustic waves, modulational instability, rogue waves

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Authors: Lukasz Mierczak, Patrick Denke, Piotr Klimczyk, Stefan Siebert

Abstract:

Due to the high complexity of the magnetization in electrical machines and influence of the manufacturing processes on the magnetic properties of their components, the assessment and prediction of hysteresis and eddy current losses has remained a challenge. In the design process of electric motors and generators, the power losses of stators and rotors are calculated based on the material supplier’s data from standard magnetic measurements. This type of data does not include the additional loss from non-sinusoidal multi-harmonic motor excitation nor the detrimental effects of residual stress remaining in the motor laminations after manufacturing processes, such as punching, housing shrink fitting and winding. Moreover, in production, considerable attention is given to the measurements of mechanical dimensions of stator and rotor cores, whereas verification of their magnetic properties is typically neglected, which can lead to inconsistent efficiency of assembled motors. Therefore, to enable a comprehensive characterization of motor materials and components, Brockhaus Measurements developed a range of in-line and offline measurement technologies for testing their magnetic properties under actual motor operating conditions. Multiple sets of experimental data were obtained to evaluate the influence of various factors, such as elevated temperature, applied and residual stress, and arbitrary magnetization on the magnetic properties of different grades of non-oriented steel. Measured power loss for tested samples and stator cores varied significantly, by more than 100%, comparing to standard measurement conditions. Quantitative effects of each of the applied measurement were analyzed. This research and applied Brockhaus measurement methodologies emphasized the requirement for advanced characterization of magnetic materials used in electric drives and automotive applications.

Keywords: magnetic materials, measurement technologies, permanent magnets, stator and rotor cores

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Authors: Iván Castelló, Georgiana Stoica, Emilio Palomares, Fernando Bravo

Abstract:

We present herein two colour encoded silica nanospheres (2nanoSi) for the fluorescence quantitative ratiometric determination of trypsin in humans. The system proved to be a faster (minutes) method, with two times higher sensitivity than the state-of-the-art biomarkers based sensors for cystic fibrosis (CF), allowing the quantification of trypsin concentrations in a wide range (0-350 mg/L). Furthermore, as trypsin is directly related to the development of cystic fibrosis, different human genotypes, i.e. healthy homozygotic (> 80 mg/L), CF homozygotic (< 50 mg/L), and heterozygotic (> 50 mg/L), respectively, can be determined using our 2nanoSi nanospheres.

Keywords: cystic fibrosis, trypsin, quantum dots, biomarker, homozygote, heterozygote

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Authors: M. Marchewka

Abstract:

The article is devoted to the possible optical transitions in double quantum wells system based on HgTe/HgCd(Mn)Te heterostructures. Such structures can find applications as detectors and sources of radiation in the terahertz range. The Double Quantum Wells (DQW) systems consist of two QWs separated by the transparent for electrons barrier. Such systems look promising from the point of view of the additional degrees of freedom. In the case of the topological insulator in about 6.4nm wide HgTe QW or strained 3D HgTe films at the interfaces, the topologically protected surface states appear at the interfaces/surfaces. Electrons in those edge states move along the interfaces/surfaces without backscattering due to time-reversal symmetry. Combination of the topological properties, which was already verified by the experimental way, together with the very well know properties of the DQWs, can be very interesting from the applications point of view, especially in the THz area. It is important that at the present stage, the technology makes it possible to create high-quality structures of this type, and intensive experimental and theoretical studies of their properties are already underway. The idea presented in this paper is based on the eight-band KP model, including the additional terms related to the structural inversion asymmetry, interfaces inversion asymmetry, the influence of the magnetically content, and the uniaxial strain describe the full pictures of the possible real structure. All of this term, together with the external electric field, can be sources of breaking symmetry in investigated materials. Using the 8 band KP model, we investigated the electronic shape structure with and without magnetic field from the application point of view as a THz detector in a small magnetic field (below 2T). We believe that such structures are the way to get the tunable topological insulators and the multilayer topological insulator. Using the one-dimensional electrons at the topologically protected interface states as fast and collision-free signal carriers as charge and signal carriers, the detection of the optical signal should be fast, which is very important in the high-resolution detection of signals in the THz range. The proposed engineering of the investigated structures is now one of the important steps on the way to get the proper structures with predicted properties.

Keywords: topological insulator, THz spectroscopy, KP model, II-VI compounds

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Authors: Sung-Won Seo, Jang-Young Choi

Abstract:

The rare earth magnets used in synchronous generators offer many advantages, including high efficiency, greatly reduced the size, and weight. The permanent magnet linear synchronous generator (PMLSG) allows for direct drive without the need for a mechanical device. Therefore, the PMLSG is well suited to translational applications, such as wave energy converters and free piston energy converters. This manuscript compares the effects of different magnetization patterns on the characteristics of double-sided PMLSGs in slotless stator structures. The Halbach array has a higher flux density in air-gap than the Vertical array, and the advantages of its performance and efficiency are widely known. To verify the advantage of Halbach array, we apply a finite element method (FEM) and analytical method. In general, a FEM and an analytical method are used in the electromagnetic analysis for determining model characteristics, and the FEM is preferable to magnetic field analysis. However, the FEM is often slow and inflexible. On the other hand, the analytical method requires little time and produces accurate analysis of the magnetic field. Therefore, the flux density in air-gap and the Back-EMF can be obtained by FEM. In addition, the results from the analytical method correspond well with the FEM results. The model of the Halbach array reveals less copper loss than the model of the Vertical array, because of the Halbach array’s high output power density. The model of the Vertical array is lower core loss than the model of Halbach array, because of the lower flux density in air-gap. Therefore, the current density in the Vertical model is higher for identical power output. The completed manuscript will include the magnetic field characteristics and structural features of both models, comparing various results, and specific comparative analysis will be presented for the determination of the best model for application in a wave energy converting system.

Keywords: wave energy converter, permanent magnet linear synchronous generator, finite element method, analytical method

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Authors: Pranav Gunhal., Krish Jhurani

Abstract:

This study tackles the significant computational challenge of predicting excited state dynamics in organic photovoltaic (OPV) materials—a pivotal factor in the performance of solar energy solutions. Time-dependent density functional theory (TDDFT), though effective, is computationally prohibitive for larger and more complex molecules. As a solution, the research explores the application of transformer neural networks, a type of artificial intelligence (AI) model known for its superior performance in natural language processing, to predict excited state dynamics in OPV materials. The methodology involves a two-fold process. First, the transformer model is trained on an extensive dataset comprising over 10,000 TDDFT calculations of excited state dynamics from a diverse set of OPV materials. Each training example includes a molecular structure and the corresponding TDDFT-calculated excited state lifetimes and key electronic transitions. Second, the trained model is tested on a separate set of molecules, and its predictions are rigorously compared to independent TDDFT calculations. The results indicate a remarkable degree of predictive accuracy. Specifically, for a test set of 1,000 OPV materials, the transformer model predicted excited state lifetimes with a mean absolute error of 0.15 picoseconds, a negligible deviation from TDDFT-calculated values. The model also correctly identified key electronic transitions contributing to the excited state dynamics in 92% of the test cases, signifying a substantial concordance with the results obtained via conventional quantum chemistry calculations. The practical integration of the transformer model with existing quantum chemistry software was also realized, demonstrating its potential as a powerful tool in the arsenal of materials scientists and chemists. The implementation of this AI model is estimated to reduce the computational cost of predicting excited state dynamics by two orders of magnitude compared to conventional TDDFT calculations. The successful utilization of transformer neural networks to accurately predict excited state dynamics provides an efficient computational pathway for the accelerated discovery and design of new OPV materials, potentially catalyzing advancements in the realm of sustainable energy solutions.

Keywords: transformer neural networks, organic photovoltaic materials, excited state dynamics, time-dependent density functional theory, predictive modeling

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Authors: Hanan. Al Chaghouri, Mohammad Azad Malik, P. John Thomas, Paul O’Brien

Abstract:

The process of assembling metal nanoparticles at the interface of two liquids has received a great interest over the past few years due to a wide range of important applications and their unusual properties compared to bulk materials. We present a low cost, simple and cheap synthesis of metal nanoparticles, core/shell structures and semiconductors followed by assembly of these particles between immiscible liquids. The aim of this talk is divided to three parts: firstly, to describe the achievement of a closed loop recycling for producing cadmium sulphide as powders and/or nanostructured thin films for solar cells or other optoelectronic devices applications by using a different chain length of commercially available secondary amines of dithiocarbamato complexes. The approach can be extended to other metal sulphides such as those of Zn, Pb, Cu, or Fe and many transition metals and oxides. Secondly, to synthesis significantly cheaper magnetic particles suited for the mass market. Ni/NiO nanoparticles with ferromagnetic properties at room temperature were among the smallest and strongest magnets (5 nm) were made in solution. The applications of this work can be applied to produce viable storage devices and the other possibility is to disperse these nanocrystals in solution and use it to make ferro-fluids which have a number of mature applications. The third part is about preparing and assembling of submicron silver, cobalt and nickel particles by using polyol methods and liquid/liquid interface, respectively. Noble metal like gold, copper and silver are suitable for plasmonic thin film solar cells because of their low resistivity and strong interactions with visible light waves. Silver is the best choice for solar cell application since it has low absorption losses and high radiative efficiency compared to gold and copper. Assembled cobalt and nickel as films are promising for spintronic, magnetic and magneto-electronic and biomedics.

Keywords: assembling nanoparticles, liquid/liquid interface, thin film, core/shell, solar cells, recording media

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Authors: Debanjan Dey, Tamal Banerjee, Kaustubha Mohanty

Abstract:

Global scalar properties are calculated based on higher occupied molecular orbital (HOMO) and lower unoccupied molecular orbital (LUMO) energy to study the interaction between ionic liquids with Bituminous and Anthracite coal using density function theory (DFT) method. B3LYP/6-31G* calculation predicts HOMO-LUMO energy gap, electronegativity, global hardness, global softness, chemical potential and global softness for individual compounds with their clusters. HOMO-LUMO interaction, electron delocalization, electron donating and accepting is the main source of attraction between individual compounds with their complexes. Cation used in this study: 1-butyl-1-methylpyrrolidinium [BMPYR], 1-methyl -3-propylimmidazolium [MPIM], Tributylmethylammonium [TMA] and Tributylmethylphosphonium [MTBP] with the combination of anion: bis(trifluromethylsulfonyl)imide [Tf2N], methyl carbonate [CH3CO3], dicyanamide [N(CN)2] and methylsulfate [MESO4]. Basically three-tier approach comprising HOMO/LUMO energy, Scalar quantity and infinite dilution activity coefficient (IDAC) by sigma profile generation with COSMO-RS (Conductor like screening model for real solvent) model was chosen for simultaneous interaction. [BMPYR]CH3CO3] (1-butyl-1-methylpyrrolidinium methyl carbonate) and [MPIM][CH3CO3] (1-methyl -3-propylimmidazolium methyl carbonate ) are the best effective ILs on the basis of HOMO-LUMO band gap for Anthracite and Bituminous coal respectively and the corresponding band gap is 0.10137 hartree for Anthracite coal and 0.12485 hartree for Bituminous coal. Further ionic liquids are screened quantitatively with all the scalar parameters and got the same result based on CH-π interaction which is found for HOMO-LUMO gap. To check our findings IDAC were predicted using quantum chemical based COSMO-RS methodology which gave the same trend as observed our scalar quantity calculation. Thereafter a qualitative measurement is doing by sigma profile analysis which gives complementary behavior between IL and coal that means highly miscible with each other.

Keywords: coal-ionic liquids cluster, COSMO-RS, DFT method, HOMO-LUMO interaction

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Authors: A. S. Obaid, K. H. T. Hassan, A. M. Asij, B. M. Salih, M. Bououdina

Abstract:

Cadmium Oxide (CdO) thin films have been prepared by vacuum evaporation method on Si (111) substrate at room temperature using CdCl2 as a source of Cd. Detailed structural properties of the films are presented using XRD and SEM. The films was pure polycrystalline CdO phase with high crystallinity. The lattice constant average crystallite size of the nanocrystalline CdO thin films were calculated. SEM image confirms the formation nanostructure. Energy dispersive X-ray analysis spectra of CdO thin films shows the presence of Cd and O peaks only, no additional peaks attributed to impurities or contamination are observed.

Keywords: nanostructured CdO, solid-vapor deposition, quantum size effect, cadmium oxide

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Authors: Gayathri Devi V, Aravamudan Kannan, Amit Sircar

Abstract:

In the inner fuel cycle system of a nuclear fusion reactor, the Hydrogen Isotopes Removal System (HIRS) plays a pivoted role. It enables the effective extraction of the hydrogen isotopes from the breeder purge gas which helps to maintain the tritium breeding ratio and sustain the fusion reaction. One of the components of HIRS, Cryogenic Molecular Sieve Bed (CMSB) columns with zeolites adsorbents are considered for the physisorption of hydrogen isotopes at 1 bar and 77 K. Even though zeolites have good thermal stability and reduced activation properties making them ideal for use in nuclear reactor applications, their modest capacity for hydrogen isotopes adsorption is a cause of concern. In order to enhance the adsorbent capacity in an informed manner, it is helpful to understand the adsorption phenomena at the quantum electronic structure level. Physicochemical modifications of the adsorbent material enhances the adsorption capacity through the incorporation of active sites. This may be accomplished through the incorporation of suitable metal ions in the zeolite framework. In this work, molecular hydrogen isotopes adsorption on the active sites of functionalized zeolites are investigated in detail using Density Functional Theory (DFT) study. This involves the utilization of hybrid Generalized Gradient Approximation (GGA) with dispersion correction to account for the exchange and correlation functional of DFT. The electronic energies, adsorption enthalpy, adsorption free energy, Highest Occupied Molecular Orbital (HOMO), Lowest Unoccupied Molecular Orbital (LUMO) energies are computed on the stable 8T zeolite clusters as well as the periodic structure functionalized with different active sites. The characteristics of the dihydrogen bond with the active metal sites and the isotopic effects are also studied in detail. Validation studies with DFT will also be presented for adsorption of hydrogen on metal ion functionalized zeolites. The ab-inito screening analysis gave insights regarding the mechanism of hydrogen interaction with the zeolites under study and also the effect of the metal ion on adsorption. This detailed study provides guidelines for selection of the appropriate metal ions that may be incorporated in the zeolites framework for effective adsorption of hydrogen isotopes in the HIRS.

Keywords: adsorption enthalpy, functionalized zeolites, hydrogen isotopes, nuclear fusion, physisorption

Procedia PDF Downloads 176

Authors: Walid A. M. Ghoneim, Hamdy A. Ashour, Asmaa E. Abdo

Abstract:

In this paper, linear analysis of a Switched Reluctance Generator (SRG) model is applied on the most common configurations (4/2, 6/4 and 8/6) for both conventional short-pitched and fully-pitched designs, in order to determine the optimum stator/rotor pole angles at which the maximum output voltage is generated per unit excitation current. This study is focused on SRG analysis and design as a proposed solution for renewable energy applications, such as wind energy conversion systems. The world’s potential to develop the renewable energy technologies through dedicated scientific researches was the motive behind this study due to its positive impact on economy and environment. In addition, the problem of rare earth metals (Permanent magnet) caused by mining limitations, banned export by top producers and environment restrictions leads to the unavailability of materials used for rotating machines manufacturing. This challenge gave authors the opportunity to study, analyze and determine the optimum design of the SRG that has the benefit to be free from permanent magnets, rotor windings, with flexible control system and compatible with any application that requires variable-speed operation. In addition, SRG has been proved to be very efficient and reliable in both low-speed or high-speed applications. Linear analysis was performed using MATLAB simulations based on the (Modified generalized matrix approach) of Switched Reluctance Machine (SRM). About 90 different pole angles combinations and excitation patterns were simulated through this study, and the optimum output results for each case were recorded and presented in detail. This procedure has been proved to be applicable for any SRG configuration, dimension and excitation pattern. The delivered results of this study provide evidence for using the 4-phase 8/6 fully pitched SRG as the main optimum configuration for the same machine dimensions at the same angular speed.

Keywords: generalized matrix approach, linear analysis, renewable applications, switched reluctance generator

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Authors: Tokuei Sako

Abstract:

Light-induced ultrafast charge transfer in low-dimensional nanostructure has been studied by a model of a few electrons confined in a 1D electrostatic potential coupled to electrodes at both ends and subjected to an ultrashort pulsed laser field. The time-propagation of the one- and two-electron wave packets has been calculated by integrating the time-dependent Schrödinger equation by the symplectic integrator method with uniform Fourier grid. The temporal behavior of the resultant light-induced current in the studied systems has been discussed with respect to the central frequency and pulse width of the applied laser fields.

Keywords: pulsed laser field, nanowire, wave packet, quantum dots, conductivity

Procedia PDF Downloads 503

Authors: Esmat Mohammadinasab, Mostafa Sadeghi

Abstract:

In this study are computed some thermodynamic properties such as entropy and specific heat capacity, enthalpy, entropy and gibbs free energy in 10 type different Aminoacids using Gaussian software with DFT method and 6-311G basis set. Then some topological indices such as Wiener, shultz are calculated for mentioned molecules. Finaly is showed relationship between thermodynamic peoperties and above topological indices and with different curves is represented that there is a good correlation between some of the quantum properties with topological indices of them. The instructive example is directed to the design of the structure-property model for predicting the thermodynamic properties of the amino acids which are discussed here.

Keywords: amino acids, DFT Method, molecular descriptor, thermodynamic properties

Procedia PDF Downloads 427

Authors: Hanan. Al Chaghouri, Mohammad Azad Malik, P. John Thomas, Paul O’Brien

Abstract:

The process of assembling metal nanoparticles at the interface of two liquids has received a great deal of attention over the past few years due to a wide range of important applications and their unusual properties as compared to bulk materials. We present a low cost, simple and cheap synthesis of metal nanoparticles, core/shell structures and semiconductors followed by assembly of these particles between immiscible liquids. The aim of this talk is divided to three parts: Firstly, to describe the achievement of a closed loop recycling for producing cadmium sulfide as powders and/or nanostructured thin films for solar cells or other optoelectronic devices applications by using a different chain length of commercially available secondary amines of dithiocarbamato complexes. The approach can be extended to other metal sulfides such as those of Zn, Pb, Cu, or Fe and many transition metals and oxides. Secondly, to synthesis significantly cheaper magnetic particles suited for the mass market. Ni/NiO nanoparticles with ferromagnetic properties at room temperature were among the smallest and strongest magnets (5 nm) were made in solution. The applications of this work can be to produce viable storage devices and the other possibility is to disperse these nanocrystals in solution and use it to make ferrofluids which have a number of mature applications. The third part is about preparing and assembling of submicron silver, cobalt and nickel particles by using polyol methods and liquid/liquid interface, respectively. Coinage metals like gold, copper and silver are suitable for plasmonic thin film solar cells because of their low resistivity and strong interactions with visible light waves. Silver is the best choice for solar cell application since it has low absorption losses and high radiative efficiency compared to gold and copper. Assembled cobalt and nickel as films are promising for spintronic, magnetic and magneto-electronic and biomedics.

Keywords: metal nanoparticles, core/shell structures and semiconductors, ferromagnetic properties, closed loop recycling, liquid/liquid interface

Procedia PDF Downloads 458

Authors: A. Dehghani, S. Shirin

Abstract:

We propose in this article a new configuration of quantum states, |α, β> := |α>×|β>. Which are composed of vector products of two different copies of spin coherent states, |α> and |β>. Some mathematical as well as physical properties of such states are discussed. For instance, it has been shown that the cross products of two coherent vectors remain coherent again. They admit a resolution of the identity through positive definite measures on the complex plane. They represent packets similar to the true coherent states, in other words we would not expect to take spin squeezing in any of the field quadratures Lˆx, Lˆy and Lˆz. Depending on the particular choice of parameters in the above scenarios, they can be converted into the so-called Dicke states which minimize the uncertainty relations of each pair of the angular momentum components.

Keywords: vector (Cross-)products, minimum uncertainty, angular momentum, measurement, Dicke states

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Authors: Mballa Abanda Luc Aurelien Serge, Henda Gnakate Biba, Kuate Guemo Romaric, Akono Rufine Nicole, Zabotom Yaya Fadel Biba, Petfiang Sidonie, Bella Suzane Jenifer

Abstract:

The main hypotheses proposed around the definition of the syllable and of music, of the common origin of music and language, should lead the reader to reflect on the cross-cutting questions raised by the debate on the notion of universals in linguistics and musicology. These are objects of controversy, and there lies its interest: the debate raises questions that are at the heart of theories on language. It is an inventive, original, and innovative research thesis. A contribution to the theoretical, musicological, ethno musicological, and linguistic conceptualization of languages, giving rise to the practice of interlocution between the social and cognitive sciences, the activities of artistic creation, and the question of modeling in the human sciences: mathematics, computer science, translation automation, and artificial intelligence. When you apply this theory to any text of a folksong of a world-tone language, you do not only piece together the exact melody, rhythm, and harmonies of that song as if you knew it in advance but also the exact speaking of this language. The author believes that the issue of the disappearance of tonal languages and their preservation has been structurally resolved, as well as one of the greatest cultural equations related to the composition and creation of tonal, polytonal, and random music. The experimentation confirming the theorization, I designed a semi-digital, semi-analog application that translates the tonal languages of Africa (about 2,100 languages) into blues, jazz, world music, polyphonic music, tonal and anatonal music, and deterministic and random music). To test this application, I use music reading and writing software that allows me to collect the data extracted from my mother tongue, which is already modeled in the musical staves saved in the ethnographic (semiotic) dictionary for automatic translation ( volume 2 of the book). The translation is done (from writing to writing, from writing to speech, and from writing to music). Mode of operation: you type a text on your computer, a structured song (chorus-verse), and you command the machine a melody of blues, jazz, and world music or variety, etc. The software runs, giving you the option to choose harmonies, and then you select your melody.

Keywords: language, music, sciences, quantum entenglement

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Authors: Mohamed Abd Esselem Dems, Souhila Laib, Nadjia Latelli, Nadia Ouddai

Abstract:

In this work, we have developed QSAR model for Relative Binding Affinity (RBA) of a large diverse set of estradiol among these derivatives, the organometallic derivatives. By dividing the dataset into a training set of 24 compounds and a test set of 6 compounds. The DFT method was used to calculate quantum chemical descriptors and physicochemical descriptors (MR and MLOGP) were performed using E-Dragon. All the validations indicated that the QSAR model built was robust and satisfactory (R2 = 90.12, Q2LOO = 86.61, RMSE = 0.272, F = 60.6473, Q2ext =86.07). We have therefore apply this model to predict the RBA, for two isomers β and α wherein Mn(CO)3 complex with the aromatic ring of estradiol, and the two isomers show little appreciation for the estrogenic receptor (RBAβ = 1.812 and RBAα = 1.741).

Keywords: DFT, estradiol, haptotropic rearrangement, QSAR, relative binding affinity

Procedia PDF Downloads 288

Authors: Waroton Paisuwan, Mongkol Sukwattanasinitt, Mamoru Tobisu, Anawat Ajavakom

Abstract:

Novel dihydroquinoline derivatives (DHP and DHP-OH) were synthesized in one pot via a tandem trimerization-cyclization of methylpropiolate. DHP and DHP-OH possess strong blue fluorescence with high quantum efficiencies over 0.70 in aqueous media. DHP-OH displays a remarkable fluorescence quenching selectively to the presence of Au3+ through the oxidation of dihydropyridine to pyridinium ion as confirmed by NMR and HRMS. DHP-OH was used to demonstrate the quantitative analysis of Au3+ in water samples with the limit of detection of 33 ppb and excellent recovery (>95%). This fluorescent probe was also applied for the determination of Au3+ residue in the gold nanoparticle solution and a paper-based sensing strip for the on-site detection of Au3+.

Keywords: Gold(III) ion detection, Fluorescent sensor, Fluorescence quenching, Dihydropyridine, Gold nanoparticles (AuNPs)

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Authors: M. Sikoń, E. Bidzińska

Abstract:

An attempt to apply EPR (Electron Paramagnetic Resonance) spectroscopy to experimental analysis of the mechanical state of the loaded material is considered in this work. Theory concerns the participation of electrons in transfer of mechanical action. The model of measurement is shown by applying classical mechanics and quantum mechanics. Theoretical analysis is verified using EPR spectroscopy twice, once for the free spacemen and once for the mechanical loaded spacemen. Positive results in the form of different spectra for free and loaded materials are used to describe the mechanical state in continuum based on statistical mechanics. Perturbation of the optical electrons in the field of the mechanical interactions inspires us to propose new optical properties of the materials with mechanical stresses.

Keywords: Cosserat medium, EPR spectroscopy, optical active electrons, optical activity

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Authors: Josef Brychta, Jiri Kratochvil, Marek Pagac

Abstract:

The group of progressive cutting materials can include non-traditional, emerging and less-used materials that can be an efficient use of cutting their lead to a quantum leap in the field of machining. This is essentially a “superhard” materials (STM) based on polycrystalline diamond (PCD) and polycrystalline cubic boron nitride (PCBN) cutting performance ceramics and development is constantly "perfecting" fine coated cemented carbides. The latter cutting materials are broken down by two parameters, toughness and hardness. A variation of alloying elements is always possible to improve only one of each parameter. Reducing the size of the core on the other hand doing achieves "contradictory" properties, namely to increase both hardness and toughness.

Keywords: grained cutting materials difficult to machine materials, optimum utilization, mechanic, manufacturing

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Authors: Hamidreza Fazlollahi

Abstract:

The Re ́nyi entropy comprises a group of data estimates that sums up the well-known Shannon entropy, acquiring a considerable lot of its properties. It appears as unqualified and restrictive entropy, relative entropy, or common data, and has found numerous applications in information theory. In the Re ́nyi’s argument, the area law of the black hole entropy plays a significant role. However, the total entropy can be modified by some quantum effects, motivated by the randomness of a system. In this note, by employing this modified entropy relation, we have derived corrections to Friedmann equations. Taking this entropy associated with the apparent horizon of the Friedmann-Robertson-Walker Universe and assuming the first law of thermodynamics, dE=T_A (dS)_A+WdV, satisfies the apparent horizon, we have reconsidered expanding Universe. Also, the second thermodynamics law has been examined.

Keywords: Friedmann equations, dark energy, first law of thermodynamics, Reyni entropy

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Authors: Richard Pincak

Abstract:

Starting from a 4D spacetime model using a partially negative dimensional product manifold (PNDP-manifold), which emerges as a 2D spacetime, we developed an analysis of tidal forces and Hawking radiation near the event horizon of a Schwarzchild black hole. The modified 2D metric, incorporating the effects of the four-dimensional Weyl tensor, with the dilatonic field and the newly derived time relation \(2\alpha t = \ln \epsilon\), can enable a deeper understanding of quantum gravity. The analysis shows how the modified Hawking temperature and distribution of emitted particles are affected by additional fields, providing potential observables for future experiments.

Keywords: black holes, Hawking radiation, Weyl tensor, information paradox

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Authors: Eunae Lee, Oh-Kuen Kwon, Ki-Sub Kim, Jeong Won Kang

Abstract:

We investigated the dynamic properties of graphene-nanoribbon (GNR) memory encapsulating graphene-nanoflake (GNF) shuttle in the potential to be applicable as a non-volatile random access memory via molecular dynamics simulations. This work explicitly demonstrates that the GNR encapsulating the GNF shuttle can be applied to nonvolatile memory. The potential well was originated by the increase of the attractive vdW energy between the GNRs when the GNF approached the edges of the GNRs. So the bistable positions were located near the edges of the GNRs. Such a nanoelectromechanical non-volatile memory based on graphene is also applicable to the development of switches, sensors, and quantum computing.

Keywords: graphene nanoribbon, graphene nanoflake, shuttle memory, molecular dynamics

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Authors: Guillermo E. Quintero, Edwin G. Perez, Oriel Sanchez, Christian Espinosa-Bustos, Denis Fuentealba, Margarita E. Aliaga

Abstract:

Bisulfite ion (HSO3-) has been used as a preservative in food, drinks, and medication. However, it is well-known that HSO3- can cause health problems like asthma and allergic reactions in people. Due to the above, the development of analytical methods for detecting this ion has gained great interest. In line with the above, the current use of colorimetric and/or fluorescent probes as a detection technique has acquired great relevance due to their high sensitivity and accuracy. In this context, 2-quinolinone derivatives have been found to possess promising activity as antiviral agents, sensitizers in solar cells, antifungals, antioxidants, and sensors. In particular, 7-(diethylamino)-2-quinolinone derivatives have attracted attention in recent years since their suitable photophysical properties become promising fluorescent probes. In Addition, there is evidence that photophysical properties and reactivity can be affected by the study medium, such as micellar media. Based on the above background, 7-(diethylamino)-2-quinolinone derivatives based chalcone will be able to be incorporated into a cationic micellar environment (Cetyltrimethylammonium bromide, CTAB). Furthermore, the supramolecular control induced by the micellar environment will increase the reactivity of these derivatives towards nucleophilic analytes such as HSO3- (Michael-type addition reaction), leading to the generation of new colorimetric and/or fluorescent probes. In the present study, two derivatives of 7-(diethylamino)-2-quinolinone based chalcone DQD1-2 were synthesized according to the method reported by the literature. These derivatives were structurally characterized by 1H, 13C NMR, and HRMS-ESI. In addition, UV-VIS and fluorescence studies determined absorption bands near 450 nm, emission bands near 600 nm, fluorescence quantum yields near 0.01, and fluorescence lifetimes of 5 ps. In line with the foregoing, these photophysical properties aforementioned were improved in the presence of a cationic micellar medium using CTAB thanks to the formation of adducts presenting association constants of the order of 2,5x105 M-1, increasing the quantum yields to 0.12 and the fluorescence lifetimes corresponding to two lifetimes near to 120 and 400 ps for DQD1 and DQD2. Besides, thanks to the presence of the micellar medium, the reactivity of these derivatives with nucleophilic analytes, such as HSO3-, was increased. This was achieved through kinetic studies, which demonstrated an increase in the bimolecular rate constants in the presence of a micellar medium. Finally, probe DQD1 was chosen as the best sensor since it was assessed to detect HSO3- with excellent results.

Keywords: bisulfite detection, cationic micelle, colorimetric probes, quinolinone derivatives

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Authors: Salah Menouar, Sara Hassoul

Abstract:

The dynamic of time-dependent three coupled oscillators is studied through an approach based on decoupling of them using the unitary transformation method. From a first unitary transformation, the Hamiltonian of the complicated original system is transformed to an equal but a simple one associated with the three coupled oscillators of which masses are unity. Finally, we diagonalize the matrix representation of the transformed hamiltonian by using a unitary matrix. The diagonalized Hamiltonian is just the same as the Hamiltonian of three simple oscillators. Through these procedures, the coupled oscillatory subsystems are completely decoupled. From this uncouplement, we can develop complete dynamics of the whole system in an easy way by just examining each oscillator independently. Such a development of the mechanical theory can be done regardless of the complication of the parameters' variations.

Keywords: schrödinger equation, hamiltonian, time-dependent three coupled oscillators, unitary transformation

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Authors: Eun-Soo Lim, Young-Min Kang

Abstract:

M-type Sr-hexaferrite (SrFe₁₂O₁₉) have been studied during the past decades because it is the most utilized materials in permanent magnets due to their low price, outstanding chemical stability, and appropriate hard magnetic properties. Many attempts have been made to improve the intrinsic magnetic properties of M-type Sr-hexaferrites (SrM), such as by improving the saturation magnetization (MS) and crystalline anisotropy by cation substitution. It is well proved that the Ca-La-Co substitutions are one of the most successful approaches, which lead to a significant enhancement in the crystalline anisotropy without reducing MS, and thus the Ca-La-Co-doped SrM have been commercialized in high-grade magnet products. In this research, the effect of respective doping of Ca and La into the SrM lattices were studied with assumptions that these elements could substitute both of Fe and Sr sites. The hexaferrite samples of stoichiometric SrFe₁₂O₁₉ (SrM) and the Ca substituted SrM with formulae of Sr₁₋ₓCaₓFe₁₂Oₐ (x = 0.1, 0.2, 0.3, 0.4) and SrFe₁₂₋ₓCaₓOₐ (x = 0.1, 0.2, 0.3, 0.4), and also La substituted SrM of Sr₁₋ₓLaₓFe₁₂Oₐ (x = 0.1, 0.2, 0.3, 0.4) and SrFe₁₂₋ₓLaₓOₐ (x = 0.1, 0.2, 0.3, 0.4) were prepared by conventional solid state reaction processes. X-ray diffraction (XRD) with a Cu Kα radiation source (λ=0.154056 nm) was used for phase analysis. Microstructural observation was conducted with a field emission scanning electron microscopy (FE-SEM). M-H measurements were performed using a vibrating sample magnetometer (VSM) at 300 K. Almost pure M-type phase could be obtained in the all series of hexaferrites calcined at > 1250 ºC. Small amount of Fe₂O₃ phases were detected in the XRD patterns of Sr₁₋ₓCaₓFe₁₂Oₐ (x = 0.2, 0.3, 0.4) and Sr₁₋ₓLaₓFe₁₂Oₐ (x = 0.1, 0.2, 0.3, 0.4) samples. Also, small amount of unidentified secondary phases without the Fe₂O₃ phase were found in the samples of SrFe₁₂₋ₓCaₓOₐ (x = 0.4) and SrFe₁₂₋ₓLaₓOₐ (x = 0.3, 0.4). Although the Ca substitution (x) into SrM structure did not exhibit a clear tendency in the cell parameter change in both series of samples, Sr₁₋ₓCaₓFe₁₂Oₐ and SrFe₁₂₋ₓCaₓOₐ , the cell volume slightly decreased with doping of Ca in the Sr₁₋ₓCaₓFe₁₂Oₐ samples and increased in the SrFe₁₂₋ₓCaₓOₐ samples. Considering relative ion sizes between Sr²⁺ (0.113 nm), Ca²⁺ (0.099 nm), Fe³⁺ (0.064 nm), these results imply that the Ca substitutes both of Sr and Fe in the SrM. A clear tendency of cell parameter change was observed in case of La substitution into Sr site of SrM ( Sr₁₋ₓLaₓFe₁₂Oₐ); the cell volume decreased with increase of x. It is owing to the similar but smaller ion size of La³⁺ (0.106 nm) than that of Sr²⁺. In case of SrFe₁₂₋ₓLaₓOₐ, the cell volume first decreased at x = 0.1 and then remained almost constant with increase of x from 0.2 to 0.4. These results mean that La only substitutes Sr site in the SrM structure. Besides, the microstructure and magnetic properties of these samples, and correlation between them will be revealed.

Keywords: M-type hexaferrite, substitution, cell parameter, magnetic properties

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Authors: Feng Wang, Vladislav Vasilyev

Abstract:

Ferrocene (Fe(C5H5)2, i.e., di-cyclopentadienyle iron (FeCp2) or Fc) is a unique example of ‘wrong but seminal’ in chemistry history. It has significant applications in a number of areas such as homogeneous catalysis, polymer chemistry, molecular sensing, and nonlinear optical materials. However, the ‘molecular carousel’ has been a ‘notoriously difficult example’ and subject to long debate for its conformation and properties. Ferrocene is a dynamic molecule. As a result, understanding of the dynamical properties of ferrocene is very important to understand the conformational properties of Fc. In the present study, molecular dynamic (MD) simulations are performed. In the simulation, we use 5 geometrical parameters to define the overall conformation of Fc and all the rest is a thermal noise. The five parameters are defined as: three parameters d---the distance between two Cp planes, α and δ to define the relative positions of the Cp planes, in which α is the angle of the Cp tilt and δ the angle the two Cp plane rotation like a carousel. Two parameters to position the Fe atom between two Cps, i.e., d1 for Fe-Cp1 and d2 for Fe-Cp2 distances. Our preliminary MD simulation discovered the five parameters behave differently. Distances of Fe to the Cp planes show that they are independent, practically identical without correlation. The relative position of two Cp rings, α, indicates that the two Cp planes are most likely not in a parallel position, rather, they tilt in a small angle α≠ 0°. The mean plane dihedral angle δ ≠ 0°. Moreover, δ is neither 0° nor 36°, indicating under those conditions, Fc is neither in a perfect eclipsed structure nor a perfect staggered structure. The simulations show that when the temperature is above 80K, the conformers are virtually in free rotations, A very interesting result from the MD simulation is the five C-Fe bond distances from the same Cp ring. They are surprisingly not identical but in three groups of 2, 2 and 1. We describe the pentagon formed by five carbon atoms as ‘turtle swimming’ for the motion of the Cp rings of Fc as shown in their dynamical animation video. The Fe- C(1) and Fe-C(2) which are identical as ‘the turtle back legs’, Fe-C(3) and Fe-C(4) which are also identical as turtle front paws’, and Fe-C(5) ---’the turtle head’. Such as ‘turtle swimming’ analog may be able to explain the single substituted derivatives of Fc. Again, the mean Fe-C distance obtained from MD simulation is larger than the quantum mechanically calculated Fe-C distances for eclipsed and staggered Fc, with larger deviation with respect to the eclipsed Fc than the staggered Fc. The same trend is obtained for the five Fe-C-H angles from same Cp ring of Fc. The simulated mean IR spectrum at 7K shows split spectral peaks at approximately 470 cm-1 and 488 cm-1, in excellent agreement with quantum mechanically calculated gas phase IR spectrum for eclipsed Fc. As the temperature increases over 80K, the clearly splitting IR spectrum become a very board single peak. Preliminary MD results will be presented.

Keywords: ferrocene conformation, molecular dynamics simulation, conformer orientation, eclipsed and staggered ferrocene

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Authors: Mosaad Hamouda, Kamal Khalaf, Zaker Mousa

Abstract:

National projects are considered Egypt's future vision in investing its various resources and the best way to bring about a developmental renaissance that constitutes a quantum leap because of its developmental impact on the planning regions, which it achieves in attracting and localizing investments to achieve urban development, and what this has a noticeable impact on dividing those regions in order to achieve a developmental balance or at least reduce the severity of the disparities between them, by measuring the impact of these projects, which appear in the per capita share of the various developmental variables, and also analyzing global and local experiences so that a balanced division of the country’s regions can be reached, and the research finds a set of planning foundations that are compatible with the settlement of these national projects in the future.

Keywords: national projects, regional development, division of regions, development disparities

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Authors: J. J. Peña, J. Morales, J. García-Ravelo, L. Arcos-Díaz

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The Point canonical transformation method is applied for solving the Schrödinger equation with position-dependent mass. This class of problem has been solved for continuous mass distributions. In this work, a staggered mass distribution for the case of a free particle in an infinite square well potential has been proposed. The continuity conditions as well as normalization for the wave function are also considered. The proposal can be used for dealing with other kind of staggered mass distributions in the Schrödinger equation with different quantum potentials.

Keywords: free particle, point canonical transformation method, position-dependent mass, staggered mass distribution

Procedia PDF Downloads 396