Search results for: quantum chemical

Authors: W. J. Fan, B. S. Ma

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The many-body effect on band structure and optical gain of n+ doping tensile-strained Ge/GeSiSn quantum wells are investigated by using an 8-band k•p method. Phase diagram of Ge/GeSiSn quantum well is obtained. The E-k dispersion curves, band gap renormalization and optical gain spectra including many-body effect will be calculated and discussed. We find that the k.p method without many-body effect will overestimate the optical gain and transition energy.

Keywords: Si photonics, many-body effect, optical gain, Ge-on-Si, Quantum well

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Authors: Fethi Benyettou, Abdelkader Aissat, M. A. Benammar

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In this work, we use Silvaco TCAD software for modeling and simulations of standard GaAs solar cell, InAs/GaAs and GaSb/GaAs p-i-n quantum dot solar cell. When comparing 20-layer InAs/GaAs, GaSb/GaAs quantum dots solar cells with standard GaAs solar cell, the conversion efficiency in simulation results increased from 16.48 % to 22.6% and 16.48% to 22.42% respectively. Also, the absorption range edge of photons with low energies extended from 900 nm to 1200 nm.

Keywords: SILVACO TCAD, the quantum dot, simulation, materials engineering

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Authors: Armenuhi Ghazaryan, Qnarik Poghosyan, Tadevos Markosyan

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We have considered the high-order harmonic generation in-plane graphene quantum dots of hexagonal shape by the independent quasiparticle approximation-tight binding model. We have investigated how such a nonlinear effect is affected by a strong optical wave field, quantum dot typical band gap and lateral size, and dephasing processes. The equation of motion for the density matrix is solved by performing the time integration with the eight-order Runge-Kutta algorithm. If the optical wave frequency is much less than the quantum dot intrinsic band gap, the main aspects of multiphoton high harmonic emission in quantum dots are revealed. In such a case, the dependence of the cutoff photon energy on the strength of the optical pump wave is almost linear. But when the wave frequency is comparable to the bandgap of the quantum dot, the cutoff photon energy shows saturation behavior with an increase in the wave field strength.

Keywords: strong wave field, multiphoton, bandgap, wave field strength, nanostructure

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Authors: Khaled Bahgat

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In the present work, the characterization of 4-Amino-3-phenyl-1H-1,2,4-triazole-5(4H)-thione (APTT) molecule was carried out by quantum chemical method and vibrational spectral techniques. The FT-IR (4000–400 cm_1) and FT-Raman (4000–100 cm_1) spectra of APTT were recorded in solid phase. The UV–Vis absorption spectrum of the APTT was recorded in the range of 200–400 nm. The molecular geometry, harmonic vibrational frequencies and bonding features of APTT in the ground state have been calculated by HF and DFT methods using 6-311++G(d,p) basis set. The complete vibrational frequency assignments were made by normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology (SQMF). The molecular stability and bond strength were investigated by applying the natural bond orbital analysis (NBO) and natural localized molecular orbital (NLMO) analysis. The electronic properties, such as excitation energies, absorption wavelength, HOMO and LUMO energies were performed by time depended DFT (TD-DFT) approach. The 1H and 13C nuclear magnetic resonance chemical shift of the molecule were calculated using the gauge-including atomic orbital (GIAO) method and compared with experimental results. Finally, the calculation results were analyzed to simulate infrared, FT-Raman and UV spectra of the title compound which shows better agreement with observed spectra.

Keywords: 4-amino-3-phenyl-1H-1, 2, 4-triazole-5(4H)-thione, vibrational assignments, normal coordinate analysis, quantum mechanical calculations

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

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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

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Authors: Sylwia Krawiec, Joanna Cabaj, Karol Malecha

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Nowadays, progress in the field of the analytical methods is of great interest for reliable biological research and medical diagnostics. Classical techniques of chemical analysis, despite many advantages, do not permit to obtain immediate results or automatization of measurements. Chemical sensors have displaced the conventional analytical methods - sensors combine precision, sensitivity, fast response and the possibility of continuous-monitoring. Biosensor is a chemical sensor, which except of conventer also possess a biologically active material, which is the basis for the detection of specific chemicals in the sample. Each biosensor device mainly consists of two elements: a sensitive element, where is recognition of receptor-analyte, and a transducer element which receives the signal and converts it into a measurable signal. Through these two elements biosensors can be divided in two categories: due to the recognition element (e.g immunosensor) and due to the transducer (e.g optical sensor). Working of optical sensor is based on measurements of quantitative changes of parameters characterizing light radiation. The most often analyzed parameters include: amplitude (intensity), frequency or polarization. Changes in the optical properties one of the compound which reacts with biological material coated on the sensor is analyzed by a direct method, in an indirect method indicators are used, which changes the optical properties due to the transformation of the testing species. The most commonly used dyes in this method are: small molecules with an aromatic ring, like rhodamine, fluorescent proteins, for example green fluorescent protein (GFP), or nanoparticles such as quantum dots (QDs). Quantum dots have, in comparison with organic dyes, much better photoluminescent properties, better bioavailability and chemical inertness. These are semiconductor nanocrystals size of 2-10 nm. This very limited number of atoms and the ‘nano’-size gives QDs these highly fluorescent properties. Rapid and sensitive detection of dopamine is extremely important in modern medicine. Dopamine is very important neurotransmitter, which mainly occurs in the brain and central nervous system of mammals. Dopamine is responsible for the transmission information of moving through the nervous system and plays an important role in processes of learning or memory. Detection of dopamine is significant for diseases associated with the central nervous system such as Parkinson or schizophrenia. In developed optical biosensor for detection of dopamine, are used graphene quantum dots (GQDs). In such sensor dopamine molecules coats the GQD surface - in result occurs quenching of fluorescence due to Resonance Energy Transfer (FRET). Changes in fluorescence correspond to specific concentrations of the neurotransmitter in tested sample, so it is possible to accurately determine the concentration of dopamine in the sample.

Keywords: biosensor, dopamine, fluorescence, quantum dots

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Authors: Bhaumik Tyagi, Mandeep Kaur, Kanika Singla

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The advancement of blockchain has facilitated scholars to remodel e-voting systems for future generations. Server-side attacks like SQL injection attacks and DOS attacks are the most common attacks nowadays, where malicious codes are injected into the system through user input fields by illicit users, which leads to data leakage in the worst scenarios. Besides, quantum attacks are also there which manipulate the transactional data. In order to deal with all the above-mentioned attacks, integration of blockchain, convolutional neural network (CNN), and Quantum Key Distribution is done in this very research. The utilization of blockchain technology in e-voting applications is not a novel concept. But privacy and security issues are still there in a public and private blockchains. To solve this, the use of a hybrid blockchain is done in this research. This research proposed cryptographic signatures and blockchain algorithms to validate the origin and integrity of the votes. The convolutional neural network (CNN), a normalized version of the multilayer perceptron, is also applied in the system to analyze visual descriptions upon registration in a direction to enhance the privacy of voters and the e-voting system. Quantum Key Distribution is being implemented in order to secure a blockchain-based e-voting system from quantum attacks using quantum algorithms. Implementation of e-voting blockchain D-app and providing a proposed solution for the privacy of voters in e-voting using Blockchain, CNN, and Quantum Key Distribution is done.

Keywords: hybrid blockchain, secure e-voting system, convolutional neural networks, quantum key distribution, one-time pad

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Authors: Pradthana Sianglam, Wittaya Ngeontae

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A new approach for the fabrication of cadmium ion (Cd2+) sensor is demonstrated. The detection principle is based on the in-situ generation of cadmium sulfide quantum dots (CdS QDs) in the presence of chiral thiol containing compound and detection by the circular dichroism spectroscopy (CD). Basically, the generation of CdS QDs can be done in the presence of Cd2+, sulfide ion and suitable capping compounds. In addition, the strong CD signal can be recorded if the generated QDs possess chiral property (from chiral capping molecule). Thus, the degree of CD signal change depends on the number of the generated CdS QDs which can be related to the concentration of Cd2+ (excess of other components). In this work, we use the mixture of cysteamine (Cys) and L-Penicillamine (LPA) as the capping molecules. The strong CD signal can be observed when the solution contains sodium sulfide, Cys, LPA, and Cd2+. Moreover, the CD signal is linearly related to the concentration of Cd2+. This approach shows excellence selectivity towards the detection of Cd2+ when comparing to other cation. The proposed CD sensor provides low limit detection limits around 70 µM and can be used with real water samples with satisfactory results.

Keywords: circular dichroism sensor, quantum dots, enaniomer, in-situ generation, chemical sensor, heavy metal ion

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Authors: Hoang Van Ngoc, Nguyen Vu Nhan, Nguyen Quang Bau

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The light-effect in cylindrical quantum wire with an infinite potential for the case of electrons, optical phonon scattering, is studied based on the quantum kinetic equation. The density of the direct current in a cylindrical quantum wire by a linearly polarized electromagnetic wave, a DC electric field, and an intense laser field is calculated. Analytic expressions for the density of the direct current are studied as a function of the frequency of the laser radiation field, the frequency of the linearly polarized electromagnetic wave, the temperature of system, and the size of quantum wire. The density of the direct current in cylindrical quantum wire with an infinite potential for the case of electrons – optical phonon scattering is nonlinearly dependent on the frequency of the linearly polarized electromagnetic wave. The analytic expressions are numerically evaluated and plotted for a specific quantum wire, GaAs/GaAsAl.

Keywords: the light–effect, cylindrical quantum wire with an infinite potential, the density of the direct current, electrons-optical phonon scattering

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Authors: Suren Chilingaryan

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We study two models describing a single two-level system coupled to two boson field modes in either a parallel or orthogonal setup. Both models may be feasible for experimental realization through Raman adiabatic driving in cavity QED. We study their ground state configurations; that is, we find the quantum precursors of the corresponding semi-classical phase transitions. We found that the ground state configurations of both models present the same critical coupling as the quantum Rabi model. Around this critical coupling, the ground state goes from the so-called normal configuration with no excitation, the qubit in the ground state and the fields in the quantum vacuum state, to a ground state with excitations, the qubit in a superposition of ground and excited state, while the fields are not in the vacuum anymore, for the first model. The second model shows a more complex ground state configuration landscape where we find the normal configuration mentioned above, two single-mode configurations, where just one of the fields and the qubit are excited, and a dual-mode configuration, where both fields and the qubit are excited.

Keywords: quantum optics, quantum phase transition, cavity QED, circuit QED

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Authors: S. Ghammamy, M. Mirzaabdollahiha

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Quantum mechanical calculations of energies, geometries, and vibrational wavenumbers of fluorous 1,3-dion compounds are carried out using density functional theory (DFT/B3LYP) method with LANL2DZ basis sets. The calculated HOMO and LUMO energies show that charge transfer occurs in the molecules. The thermodynamic functions of fluorous 1,3-dion compounds have been performed at B3LYP/LANL2DZ basis sets. The theoretical spectrograms for F NMR spectra of fluorous 1,3-dion compounds have also been constructed. The F NMR nuclear shieldings of fluoride ligands in fluorous 1,3-dion compounds have been studied quantum chemical.

Keywords: density function theory, natural bond orbital, HOMO, LOMO, fluorous

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Authors: Khachatur V. Nerkararyan, Sergey I. Bozhevolnyi

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We investigate relaxation dynamics of a quantum dipole emitter (QDE), e.g., a molecule or quantum dot, located near a metal nanoparticle (MNP) exhibiting a dipolar localized surface plasmon (LSP) resonance at the frequency of the QDE radiative transition. It is shown that under the condition of the QDE-MNP characteristic relaxation time being much shorter than that of the QDE in free-space but much longer than the LSP lifetime. It is also shown that energy dissipation in the QDE-MNP system is relatively weak with the probability of the photon emission being about 0.75, a number which, rather surprisingly, does not explicitly depend on the metal absorption characteristics. The degree of entanglement measured by the concurrency takes the maximum value, while the distances between the QDEs and metal ball approximately are equal.

Keywords: metal nanoparticle, localized surface plasmon, quantum dipole emitter, relaxation dynamics

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Authors: Mahbobeh Bozhmehrani, Afshin Farah Bakhsh

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Nanoparticles with PbS core of 12 nm and shell of approximately 3 nm were synthesized at PbS:ZnS ratios of 1.01:0.1 using Merca Ptopropionic Acid as stabilizing agent. PbS/ZnS nanoparticles present a dramatically increase of Photoluminescence intensity, confirming the confinement of the PbS core by increasing the Quantum Yield from 0.63 to 0.92 by the addition of the ZnS shell. In this case, the synthesis by microwave method allows obtaining nanoparticles with enhanced optical characteristics than those of nanoparticles synthesized by colloidal method.

Keywords: Pbs/Zns, quantum dots, colloidal method, microwave

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Authors: Mohammad Hosseini

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Ultrafast transistor laser investigated here has the graded index separate confinement heterostructure (GRIN-SCH) in its base region. Resonance-free optical frequency response with -3dB bandwidth of more than 26 GHz has been achieved for a single quantum well transistor laser by using graded index layers of AlξGa1-ξAs (ξ: 0.1→0) on the left side of the quantum well and AlξGa1-ξAs (ξ: 0.05→0) in the right side of quantum well. All required parameters, including quantum well and base transit time, optical confinement factor and spontaneous recombination lifetime, have been calculated using a self-consistent charge control model.

Keywords: transistor laser, ultrafast, GRIN-SCH, -3db optical bandwidth, AlξGa1-ξAs

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Authors: Nguyen Thu Huong, Nguyen Quang Bau

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The Hall Coefficient (HC) and the Magnetoresistance (MR) have been studied in two-dimensional systems. The HC and the MR in Rectangular Quantum Wire (RQW) subjected to a crossed DC electric field and magnetic field in the presence of a Strong Electromagnetic Wave (EMW) characterized by electric field are studied in this work. Using the quantum kinetic equation for electrons interacting with optical phonons, we obtain the analytic expressions for the HC and the MR with a dependence on magnetic field, EMW frequency, temperatures of systems and the length characteristic parameters of RQW. These expressions are different from those obtained for bulk semiconductors and cylindrical quantum wires. The analytical results are applied to GaAs/GaAs/Al. For this material, MR depends on the ratio of the EMW frequency to the cyclotron frequency. Indeed, MR reaches a minimum at the ratio 5/4, and when this ratio increases, it tends towards a saturation value. The HC can take negative or positive values. Each curve has one maximum and one minimum. When magnetic field increases, the HC is negative, achieves a minimum value and then increases suddenly to a maximum with a positive value. This phenomenon differs from the one observed in cylindrical quantum wire, which does not have maximum and minimum values.

Keywords: hall coefficient, rectangular quantum wires, electron-optical phonon interaction, quantum kinetic equation

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Authors: Muna Tabuni

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The paper contains an investigation on the special properties of the zeros of the analytic representations of finite quantum systems. These zeros and their paths completely define the finite quantum system. The present paper studies the construction of the analytic representation from its zeros. The analytic functions of finite quantum systems are introduced. The zeros of the analytic theta functions and their paths have been studied. The analytic function f(z) have exactly d zeros. The analytic function has been constructed from its zeros.

Keywords: construction, analytic, representation, zeros

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Authors: Li Li, Lei Wang, Chenglin Du, Mengxin Ren, Xinzheng Zhang, Wei Cai, Jingjun Xu

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Strong coupling between excitons of quantum dots and plasmons in nanocavites can be realized at room temperature due to the strong confinement of the plasmon fields, which offers building blocks for quantum information systems or ultralow-power switches and lasers. In this work, by using cathodoluminescence, ultrastrong coupling with Rabi splitting above 1 eV between breathing plasmons in Aluminum metal-insulator-metal (MIM) cavity and excited state of CdZnS/ZnS quantum dots was reported in near-UV spectrum. Analytic analysis and full-wave electromagnetic simulations provide the evidence for the strong coupling and confirm the hybridization of the QDs exciton and LSP breathing mode. This study opens the way for new emerging applications based on strongly coupled light-matter states all over the visible region down to ultra-violet frequencies.

Keywords: breathing mode, plasmonics, quantum dot, strong coupling, ultraviolet

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Authors: H. Elmsellem, A. Aouniti, S. Radi, A. Chetouani, B. Hammouti

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The synthesis of new organic molecules offers various molecular structures containing heteroatoms and substituents for corrosion protection in acid pickling of metals. The most synthesized compounds are the nitrogen heterocyclic compounds, which are known to be excellent complex or chelate forming substances with metals. The choice of the inhibitor is based on two considerations: first it could be synthesized conveniently from relatively cheap raw materials, secondly, it contains the electron cloud on the aromatic ring or, the electro negative atoms such as nitrogen and oxygen in the relatively long chain compounds. In the present study, (NE)‐2‐methyl‐N‐(thiophen‐2‐ylmethylidene) aniline(T) was synthesized and its inhibiting action on the corrosion of mild steel in 1 M hydrochloric acid was examined by different corrosion methods, such as weight loss, potentiodynamic polarization and electrochemical impedance spectroscopy (EIS). The experimental results suggest that this compound is an efficient corrosion inhibitor and the inhibition efficiency increases with the increase in inhibitor concentration. Adsorption of this compound on mild steel surface obeys Langmuir’s isotherm. Correlation between quantum chemical calculations and inhibition efficiency of the investigated compound is discussed using the Density Functional Theory method (DFT).

Keywords: mild steel, Schiff base, inhibition, corrosion, HCl, quantum chemical

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Authors: Hany M. Abd El-Lateef

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Two novel Schiff bases, 5-bromo-2-[(E)-(pyridin-3-ylimino) methyl] phenol (HBSAP) and 5-bromo-2-[(E)-(quinolin-8-ylimino) methyl] phenol (HBSAQ) have been synthesized. They have been characterized by elemental analysis and spectroscopic techniques (UV–Vis, IR and NMR). Moreover, the molecular structure of HBSAP and HBSAQ compounds are determined by single crystal X-ray diffraction technique. The inhibition activity of HBSAP and HBSAQ for carbon steel in 3.5 %NaCl+0.1 M HCl for both short and long immersion time, at different temperatures (20-50 ºC), was investigated using electrochemistry and surface characterization. The potentiodynamic polarization shows that the inhibitors molecule is more adsorbed on the cathodic sites. Its efficiency increases with increasing inhibitor concentrations (92.8 % at the optimal concentration of 10-3 M for HBSAQ). Adsorption of the inhibitors on the carbon steel surface was found to obey Langmuir’s adsorption isotherm with physical/chemical nature of the adsorption, as it is shown also by scanning electron microscopy. Further, the electronic structural calculations using quantum chemical methods were found to be in a good agreement with the results of the experimental studies.

Keywords: carbon steel, Schiff bases, corrosion inhibition, SEM, electrochemical techniques

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Authors: J. V. Gonzalez Fernandez, T. Mozume, S. Gozu, A. Lastras Martinez, L. F. Lastras Martinez, J. Ortega Gallegos, R. E. Balderas Navarro

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We report on a theoretical-experimental study of photoreflectance anisotropy (PRA) spectroscopy of coupled double quantum wells. By probing the in-plane interfacial optical anisotropies, we demonstrate that PRA spectroscopy has the capacity to detect and distinguish layers with quantum dimensions. In order to account for the experimental PRA spectra, we have used a theoretical model at k=0 based on a linear electro-optic effect through a piezoelectric shear strain.

Keywords: coupled double quantum well (CDQW), linear electro-optic (LEO) effect, photoreflectance anisotropy (PRA), piezoelectric shear strain

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Authors: A. Maghari, V. M. Maleki

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In this paper, we present a quantum statistical mechanical formulation from our recently analytical expressions for partial-wave transition matrix of a three-particle system. We report the quantum reactive cross sections for three-body scattering processes 1 + (2,3)-> 1 + (2,3) as well as recombination 1 + (2,3) -> 2 + (3,1) between one atom and a weakly-bound dimer. The analytical expressions of three-particle transition matrices and their corresponding cross-sections were obtained from the three-dimensional Faddeev equations subjected to the rank-two non-local separable potentials of the generalized Yamaguchi form. The equilibrium quantum statistical mechanical properties such partition function and equation of state as well as non-equilibrium quantum statistical properties such as transport cross-sections and their corresponding transport collision integrals were formulated analytically. This leads to obtain the transport properties, such as viscosity and diffusion coefficient of a moderate dense gas.

Keywords: statistical mechanics, nonlocal separable potential, three-body interaction, faddeev equations

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Authors: Iwan Setiawan, Bobby Eka Gunara, Katshuhiro Nakamura

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The theory to accelerate system on quantum dynamics has been constructed to get the desired wave function on shorter time. This theory is developed on adiabatic quantum dynamics which any regulation is done on wave function that satisfies Schrödinger equation. We show accelerated manipulation of WFs with the use of a parameter-dependent in asymmetric double-well potential and also when it’s influenced by electromagnetic fields.

Keywords: driving potential, Adiabatic Quantum Dynamics, regulation, electromagnetic field

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Authors: Gabriella Dravecz, László Péter, Zsolt Kis

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Abstract— The growth of optical LiNbO3 single crystal and its physical and chemical properties are well known on the macroscopic scale. Nowadays the rare-earth doped single crystals became important for coherent quantum optical experiments: electromagnetically induced transparency, slow down of light pulses, coherent quantum memory. The expansion of applications is increasingly requiring the production of nano scaled LiNbO3 particles. For example, rare-earth doped nanoscaled particles of lithium niobate can be act like single photon source which can be the bases of a coding system of the quantum computer providing complete inaccessibility to strangers. The polyol method is a chemical synthesis where oxide formation occurs instead of hydroxide because of the high temperature. Moreover the polyol medium limits the growth and agglomeration of the grains producing particles with the diameter of 30-200 nm. In this work nano scaled LiNbO3 was prepared by the polyol method. The starting materials (niobium oxalate and LiOH) were diluted in H2O2. Then it was suspended in ethylene glycol and heated up to about the boiling point of the mixture with intensive stirring. After the thermal equilibrium was reached, the mixture was kept in this temperature for 4 hours. The suspension was cooled overnight. The mixture was centrifuged and the particles were filtered. Dynamic Light Scattering (DLS) measurement was carried out and the size of the particles were found to be 80-100 nms. This was confirmed by Scanning Electron Microscope (SEM) investigations. The element analysis of SEM showed large amount of Nb in the sample. The production of LiNbO3 nano particles were succesful by the polyol method. The agglomeration of the particles were avoided and the size of 80-100nm could be reached.

Keywords: lithium-niobate, nanoparticles, polyol, SEM

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Authors: E. Cuevas, M. Feigel'man, L. Ioffe, M. Mezard

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The origin of continuous energy spectrum in large disordered interacting quantum systems is one of the key unsolved problems in quantum physics. While small quantum systems with discrete energy levels are noiseless and stay coherent forever in the absence of any coupling to external world, most large-scale quantum systems are able to produce thermal bath, thermal transport and excitation decay. This intrinsic decoherence is manifested by a broadening of energy levels which acquire a finite width. The important question is: What is the driving force and mechanism of transition(s) between two different types of many-body systems - with and without decoherence and thermal transport? Here, we address this question via two complementary approaches applied to the same model of quantum spin-1/2 system with XY-type exchange interaction and random transverse field. Namely, we develop analytical theory for this spin model on a Bethe lattice and implement numerical study of exact level statistics for the same spin model on random graph. This spin model is relevant to the study of pseudogaped superconductivity and S-I transition in some amorphous materials.

Keywords: strongly correlated electrons, quantum phase transitions, superconductor, insulator

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Authors: Amber Jamal, Imran Siddiqui, Syed Tanveer Iqbal

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This review is aimed to shed some light on problems constructing a theory of spacetime and geometry in terms of all quantum degrees of freedom called ‘Quantum Gravity’. Such a theory, which is effective at all scales of distances and energies, describes the enigma of the beginning of the Universe, its possible end, and reducing to general relativity at large distances but in a semi-classical approximation. Furthermore, the theory of quantum gravity also describes the Universe as a whole and provides a description of most fundamental questions that have puzzled scientists for decades, such as: what is space, what is time, and what is the fundamental structure of the Universe, is the spacetime discrete, if it is, where does the continuum of spacetime come from at low energies and macroscopic scales and where does it emerge from its fundamentally discrete building blocks? Quantum Field Theory (QFT) is a framework which describes the microscopic properties and dynamics of the basic building blocks of any condensed matter system. In QFT, atoms are quanta of continuous fields. At smaller scales or higher energies, the continuum description of spacetime fails. Therefore, a new description is required in terms of microscopic constituents (atoms or molecules). The objective of this scientific endeavor is to discuss the above-mentioned problems rigorously and to discuss possible way-out of the problems.

Keywords: QFT, quantum degrees of freedom, quantum gravity, semi-classical approximation

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

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

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

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Authors: Nguyen Quang Bau, Nguyen Thu Huong, Dang Thi Thanh Thuy

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The analytic expression for the Hall Coefficient (HC) caused by the confined electrons in the presence of a strong electromagnetic wave (EMW) including the effect of phonon confinement in rectangular quantum wires (RQWs) is calculated by using the quantum kinetic equation for electrons in the case of electron - optical phonon scattering. It is because the expression of the HC for the confined phonon case contains indexes m, m’ which are specific to the phonon confinement. The expression in a RQW is different from that for the case of unconfined phonons in a RQW or in 2D. The results are numerically calculated and discussed for a GaAs/GaAsAl RQW. The numerical results show that HC in a RQW can have both negative and positive values. This is different from the case of the absence of EMW and the case presence of EMW including the effect of phonon unconfinement in a RQW. These results are also compared with those in the case of unconfined phonons in a RQW and confined phonons in a quantum well. The conductivity in the case of confined phonon has more resonance peaks compared with that in case of unconfined phonons in a RQW. This new property is the same in quantum well. All results are compared with the case of unconfined phonons to see differences.

Keywords: Hall coefficient, rectangular quantum wires, electron-optical phonon interaction, quantum kinetic equation, confined phonons

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Authors: Peter Jean-Paul, Shanaz Wahid

Abstract:

The problem of division by zero can be stated as: “what is the value of 0 x 1/0?” This expression has been considered undefined by mathematicians because it can have two equally valid solutions either 0 or 1. Recently semi-structured complex number set was invented to solve “division by zero”. However, whilst the number set had some merits it was considered to have a poor theoretical foundation and did not provide a quality solution to “division by zero”. Moreover, the set lacked consistency in simple algebraic calculations producing contradictory results when dividing by zero. To overcome these issues this research starts by treating the expression " 0 x 1/0" as a quantum mechanical system that produces two tangled results 0 and 1. Dirac Notation (a tool from quantum mechanics) was then used to redefine the unstructured unit p in semi-structured complex numbers so that p represents the superposition of two results (0 and 1) and collapses into a single value when used in algebraic expressions. In the process, this paper describes a new number set called Quantum Semi-structured Complex Numbers that provides a valid solution to the problem of “division by zero”. This research shows that this new set (1) forms a “Field”, (2) can produce consistent results when solving division by zero problems, (3) can be used to accurately describe systems whose mathematical descriptions involve division by zero. This research served to provide a firm foundation for Quantum Semi-structured Complex Numbers and support their practical use.

Keywords: division by zero, semi-structured complex numbers, quantum mechanics, Hilbert space, Euclidean space

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Authors: Giacomo Ciani

Abstract:

This paper reviews the impact of quantum noise on modern gravitational wave interferometers and explains how squeezed vacuum states are used to push the noise below the standard quantum limit. With the first detection of gravitational waves from a pair of colliding black holes in September 2015 and subsequent detections including that of gravitational waves from a pair of colliding neutron stars, the ground-based interferometric gravitational wave observatories LIGO and VIRGO have opened the era of gravitational-wave and multi-messenger astronomy. Improving the sensitivity of the detectors is of paramount importance to increase the number and quality of the detections, fully exploiting this new information channel about the universe. Although still in the commissioning phase and not at nominal sensitivity, these interferometers are designed to be ultimately limited by a combination of shot noise and quantum radiation pressure noise, which define an envelope known as the standard quantum limit. Despite the name, this limit can be beaten with the use of advanced quantum measurement techniques, with the use of squeezed vacuum states being currently the most mature and promising. Different strategies for implementation of the technology in the large-scale detectors, in both their frequency-independent and frequency-dependent variations, are presented, together with an analysis of the main technological issues and expected sensitivity gain.

Keywords: gravitational waves, interferometers, squeezed vacuum, standard quantum limit

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Authors: Kazim G. Atman, Hüseyin Sirin

Abstract:

In theoretical physics, nonlocal phenomena has always been subject of debate. However, in the conventional mathematical approach where the developments of the physical systems are investigated by using the standard mathematical tools, nonlocal effects are not taken into account. In order to investigate the nonlocality in quantum mechanics and fractal property of space, fractional derivative operators are employed in this study. In this manner, fractional creation and annihilation operators are introduced and Einstein coefficients are taken into account as an application of concomitant formalism in quantum field theory. Therefore, each energy mode of photons are considered as fractional quantized harmonic oscillator hereby Einstein coefficients are obtained. Nevertheless, wave function and energy eigenvalues of fractional quantum mechanical harmonic oscillator are obtained via the fractional derivative order α which is a measure of the influence of nonlocal effects. In the case α = 1, where space becomes homogeneous and continuous, standard physical conclusions are recovered.

Keywords: Einstein’s Coefficients, Fractional Calculus, Fractional Quantum Mechanics, Nonlocal Theories

Procedia PDF Downloads 152