Search results for: quantum energy calculations

Authors: Muna Tabuni

Abstract:

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: Nanxi Miao, Junjie Wang

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

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

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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: 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: Khaled Bahgat

Abstract:

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: 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: Nayla El-Kork, Farah Korjieh, Ahmed Bentiba, Mahmoud Korek

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Ab-initio calculations have been performed to investigate the spectroscopic constants for the diatomic compound BeF. Values of the internuclear distance Re, the harmonic frequency ωe, the rotational constants Be, the electronic transition energy with respect to the ground state Te, the eignvalues Ev, the abscissas of the turning points Rmin, Rmax, the rotational constants Bv and the centrifugal distortion constants Dv have been calculated for the molecule’s ground and excited electronic states. Results are in agreement with experimental data.

Keywords: spectroscopic constant, potential energy curve, diatomic molecule, spectral analysis

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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: Seyed Ali Mahdipour, Maryam Shafeei Sarvestani

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Radiation pressure acceleration (RPA) and target normal sheath acceleration (TNSA) are the most important methods of Laser-accelerated proton beams (LAP) planning systems.LAP has inspired novel applications that can benefit from proton bunch properties different from conventionally accelerated proton beams. The secondary neutron and photon produced in the collision of protons with beamline components are of the important concern in proton therapy. Various published Monte Carlo researches evaluated the beamline and shielding considerations for TNSA method, but there is no studies directly address secondary neutron and photon production from RPA method in LAP. The purpose of this study is to calculate the flux distribution of neutron and photon secondary radiations on the first area ofLAP and to determine the optimize thickness and radius of the energyselector in a LAP planning system based on RPA method. Also, we present the Monte Carlo calculations to determine the appropriate beam pipe for shielding a LAP planning system. The GEANT4 Monte Carlo toolkit has been used to simulate a secondary radiation production in LAP. A section of new multifunctional LAP beamlinehas been proposed, based on the pulsed power solenoid scheme as a GEANT4 toolkit. The results show that the energy selector is the most important source of neutron and photon secondary particles in LAP beamline. According to the calculations, the pure Tungsten energy selector not be the proper case, and using of Tungsten+Polyethylene or Tungsten+Graphitecomposite selectors will reduce the production of neutron and photon intensities by approximately ~10% and ~25%, respectively. Also the optimal radiuses of energy selectors were found to be ~4 cm and ~6 cm for a 3 degree and 5 degree proton deviation angles, respectively.

Keywords: neutron, photon, flux distribution, energy selector, GEANT4 toolkit

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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: Manouchehr Amiri

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This article introduces a general notion of physical bit information that is compatible with the basics of quantum mechanics and incorporates the Shannon entropy as a special case. This notion of physical information leads to the Binary data matrix model (BDM), which predicts the basic results of quantum mechanics, general relativity, and black hole thermodynamics. The compatibility of the model with holographic, information conservation, and Landauer’s principles are investigated. After deriving the “Bit Information principle” as a consequence of BDM, the fundamental equations of Planck, De Broglie, Beckenstein, and mass-energy equivalence are derived.

Keywords: physical theory of information, binary data matrix model, Shannon information theory, bit information principle

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Authors: Douglas Yeboah, Jai Singh

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It has been experimentally demonstrated that exciton diffusion length in organic solids can be improved by fine-tuning the material parameters that govern exciton transfer. Here, a theoretical study is carried out to support this finding. We have therefore derived expressions for the exciton diffusion length and diffusion coefficient of singlet and triplet excitons using Förster resonance energy transfer and Dexter carrier transfer mechanisms and are plotted as a function of photoluminescence (PL) quantum yield, spectral overlap integral, refractive index and dipole moment of the photoactive material. We found that singlet exciton diffusion length increases with PL quantum yield and spectral overlap integral, and decreases with increase in refractive index. Likewise, the triplet exciton diffusion length increases when PL quantum yield increases and dipole moment decreases. The calculated diffusion lengths in different organic materials are compared with existing experimental values and found to be in reasonable agreement. The results are expected to provide insight in developing new organic materials for fabricating bulk heterojunction (BHJ) organic solar cells (OSCs) with better photoconversion efficiency.

Keywords: Dexter carrier transfer, diffusion coefficient, exciton diffusion length, Föster resonance energy transfer, photoactive materials, photophysical parameters

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Authors: Uğur Çakir, Erol Şahin, Kemal Çomakli, Ayşegül Çokgez Kuş

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Solar energy is thought as main source of all energy sources on the world and it can be used in many applications like agricultural areas, heating cooling or direct electricity production directly or indirectly. Greenhousing is the first one of the agricultural activities that solar energy can be used directly in. Greenhouses offer us suitable conditions which can be controlled easily for the growth of the plant and they are made by using a covering material that allows the sun light entering into the system. Covering material can be glass, fiber glass, plastic or another transparent element. This study investigates the solar energy usability rates and solar energy benefiting rates of a semi-spherical (modified arch) type greenhouse system according to different orientations and positions which exists under climatic conditions of Bayburt. In the concept of this study it is tried to determine the best direction and best sizes of a semi-spherical greenhouse to get best solar benefit from the sun. To achieve this aim a modeling study is made by using MATLAB. However this modeling study is running for some determined shapes and greenhouses it can be used for different shaped greenhouses or buildings. The basic parameters are determined as greenhouse azimuth angle, the rate of size of long edge to short and seasonal solar energy gaining of greenhouse.

Keywords: greenhousing, solar energy, direct radiation, renewable energy

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Authors: Hyunho Shin, Jaekwang Jung, Jeongho Park, Sungwon Hwang

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For the application of graphene quantum dots (GQDs) to optoelectronic nanodevices, it is of critical importance to understand the mechanisms which result in novel phenomena of their light absorption/emission. The optical transitions are known to be available up to ~6 eV in GQDs, especially useful for ultraviolet (UV) photodetectors (PDs). Here, we present size-dependent shape/edge-state variations of GQDs and visible photoluminescence (PL) showing anomalous size dependencies. With varying the average size (da) of GQDs from 5 to 35 nm, the peak energy of the absorption spectra monotonically decreases, while that of the visible PL spectra unusually shows nonmonotonic behaviors having a minimum at diameter ∼17 nm. The PL behaviors can be attributed to the novel feature of GQDs, that is, the circular-to-polygonal-shape and corresponding edge-state variations of GQDs at diameter ∼17 nm as the GQD size increases, as demonstrated by high resolution transmission electron microscopy. We believe that such a comprehensive scheme in designing device architecture and the structural formulation of GQDs provides a device for practical realization of environmentally benign, high performance flexible devices in the future.

Keywords: graphene, quantum dot, size, photoluminescence

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Authors: Tisciane Perpetuo e Oliveira, Dante Inga Narvaez, Marcelo Gradella Villalva

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Installations of solar photovoltaic systems have increased considerably in the last decade. Therefore, it has been noticed that monitoring of meteorological data (solar irradiance, air temperature, wind velocity, etc.) is important to predict the potential of a given geographical area in solar energy production. In this sense, the present work compares two computational tools that are capable of estimating the energy generation of a photovoltaic system through correlation analyzes of solar radiation data: PVsyst software and an algorithm based on the PVlib package implemented in MATLAB. In order to achieve the objective, it was necessary to obtain solar radiation data (measured and from a solarimetric database), analyze the decomposition of global solar irradiance in direct normal and horizontal diffuse components, as well as analyze the modeling of the devices of a photovoltaic system (solar modules and inverters) for energy production calculations. Simulated results were compared with experimental data in order to evaluate the performance of the studied methods. Errors in estimation of energy production were less than 30% for the MATLAB algorithm and less than 20% for the PVsyst software.

Keywords: energy production, meteorological data, irradiance decomposition, solar photovoltaic system

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

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Using the first-principles method, we investigate the structural, electronic, and magnetic properties of the diluted magnetic semiconductors CdCoTe and CdMnTe in the zinc blende phase with 12.5% of Cr. The calculations are performed by a developed full potential augmented plane wave (FP-L/APW) method within the spin density functional theory (DFT). As exchange–correlation potential, we used the new generalized gradient approximation GGA. Structural properties are determined from the total energy calculations and we found that these compounds are stable in the ferromagnetic phase. We discuss the electronic structures, total and partial densities of states and local moments. Finally, CdCoTe and CdMnTe in the zinc-blend phase show the half-metallic ferromagnetic nature and are expected to be potential materials for spintronic devices.

Keywords: DFT, GGA, band structures, half-metallic, spintronics

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Authors: Olusola Bamisile, Ferdinard Dika, Mustafa Dagbasi, Serkan Abbasoglu

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The aim of this study was to model an air conditioning system that brings about effective cooling and reduce fossil fuel consumption with solar energy as an alternative source of energy. The objective of the study is to design a system with high COP, low usage of electricity and to integrate solar energy into AC systems. A hybrid solar assisted air conditioning system is designed to produce 30kW cooling capacity and R744 (CO₂) is used as a refrigerant. The effect of discharge pressure on the performance of the system is studied. The subcool temperature, evaporating temperature (5°C) and suction gas return temperature (12°C) are kept constant for the four different discharge pressures considered. The cooling gas temperature is set at 25°C, and the discharge pressure includes 80, 85, 90 and 95 bars. Copeland Scroll software is used for the simulation. A pressure-enthalpy graph is also used to deduce each enthalpy point while numerical methods were used in making other calculations. From the result of the study, it is observed that a higher COP is achieved with the use of solar assisted systems. As much as 46% of electricity requirements will be save using solar input at compressor stage.

Keywords: air conditioning, solar energy, performance, energy saving

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Authors: Hanan M. Taleb

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Since buildings are a major consumer of energy, their potential impact on the environment is considerable. Therefore, expanding the application of low energy architecture is of the utmost importance. Designing with nature is also one of the most attractive methods of design for many architects and designers because it creates a pathway to sustainability. One feature of designing with nature is the use of green roofing which aims to cover the roof with vegetation either partially or completely. Appreciably, green roofing in a building has many advantages including absorbing rainwater, providing thermal insulation, enhancing the ecology, creating a peaceful retreat for people and animals, improving air quality and helping to offset the air temperature and heat island effect. The aim of this paper is to monitor energy saving in the residential buildings of Dubai after applying green roofing techniques. The paper also attempts to provide a thermal analysis after the application of green roofs. A villa in Dubai was chosen as a case study. With the aid of energy simulation software, namely Design Builder, as well as manual recording and calculations, the energy savings after applying the green roofing were detected. To that extent, the paper draws some recommendations with regard to the types of green roofing that should be used in these particular climatic conditions based on this real experiment that took place over a one year period.

Keywords: residential buildings, Dubai, energy saving, green roofing, CFD, thermal comfort

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Authors: Giacomo Ciani

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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: Jayden Leonard, Nguyen Que Huong

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In this work, we study the Trion state in a spherical quantum dot of a direct band gap semiconductor with a shell of organic material. The electronic structure of the Trion due to degenerate valence band will be considered. The coupling between the wannier exciton inside the dot and the Frenkel exciton in the shell will make the Trion state become hybrid. The competition between “semiconductor” and “organic” phases of the Trion and the transitions between them depend on Parameters of the system such as the materials, the size of the dot and the thickness of the shell, etc… and could be manipulated using those parameters.

Keywords: trion, exciton, quantum dot, heterostructure

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Authors: Masao Fujisawa, Hirohito Ikeda, Tomonori Ohata, Miho Yukawa, Hatsumi Aki, Takayoshi Kimura

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We attempted to predict adsorption coefficients by utilizing dispersion energies. We performed liquid-phase free energy calculations based on gas-phase geometries of organic compounds using the DFT and studied the relationship between the adsorption of organic compounds by activated carbon and dispersion energies of the organic compounds. A linear correlation between absorption coefficients and dispersion energies was observed.

Keywords: activated carbon, adsorption, prediction, dispersion energy

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Authors: Andrey Egorov

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A product of the specific Lagrangian and the entropy factor is defined. Its positive definiteness is stated for the proper coupling constant. The passage from statistical mechanics to quantum field theory is performed by Wick rotation. The Green function (a convolution of the spectral amplitude and the propagator) is positive. Masses of quasiparticles are computed as residues. The role of the zeta derivative at zeta zeros is then highlighted, and the correspondent low bound is obtained.

Keywords: mass gap, positive definite kernels, quantum fields, Riemann zeta zeros

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Authors: Lara Stroh, Nikola Horová, Robert Stárek, Ittoop V. Puthoor, Michal Mičuda, Miloslav Dušek, Erika Andersson

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Oblivious transfer (OT) is an important cryptographic primitive. Any multi-party computation can be realised with OT as a building block. XOR oblivious transfer (XOT) is a variant where the sender Alice has two bits, and a receiver, Bob, obtains either the first bit, the second bit, or their XOR. Bob should not learn anything more than this, and Alice should not learn what Bob has learned. Perfect quantum OT with information-theoretic security is known to be impossible. We determine the smallest possible cheating probabilities for unrestricted dishonest parties in non-interactive quantum XOT protocols using symmetric pure states and present an optimal protocol which outperforms classical protocols. We also "reverse" this protocol so that Bob becomes the sender of a quantum state and Alice the receiver who measures it while still implementing oblivious transfer from Alice to Bob. Cheating probabilities for both parties stay the same as for the unreversed protocol. We optically implemented both the unreversed and the reversed protocols and cheating strategies, noting that the reversed protocol is easier to implement.

Keywords: oblivious transfer, quantum protocol, cryptography, XOR

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Authors: Nadia Ezzat Al-Kirbasee, Ahlam Hussein Hassan, Shatha Raheem Helal Alhimidi, Doaa Ezzat Al-Kirbasee, Muhsen Abood Muhsen Al-Ibadi

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Through DFT/QTAIM calculations, we have provided new insights into the nature of the M-M, M-H, M-O, and M-C bonds of the (Cp*Ru)n(Cp*Os)3−n(μ3-O)2(μ-H)(Cp* = η5-C5Me5, n= 3,2,1,0). The topological analysis of the electron density reveals important details of the chemical bonding interactions in the clusters. Calculations confirm the absence of bond critical points (BCP) and the corresponding bond paths (BP) between Ru-Ru, Ru-Os, and Os-Os. The position of bridging hydrides and Oxo atoms coordinated to Ru-Ru, Ru-Os, and Os-Os determines the distribution of the electron densities and which strongly affects the formation of the bonds between these transition metal atoms. On the other hand, the results confirm that the four clusters contain a 6c–12e and 4c–2e bonding interaction delocalized over M3(μ-H)(μ-O)2 and M3(μ-H), respectively, as revealed by the non-negligible delocalization indexes calculations. The small values for electron density ρ(b) above zero, together with the small values, again above zero, for laplacian ∇2ρ(b) and the small negative values for total energy density H(b) are shown by the Ru-H, Os-H, Ru-O, and Os-O bonds in the four clusters are typical of open shell interactions. Also, the topological data for the bonds between Ru and Os atoms with the C atoms of the pentamethylcyclopentadienyl (Cp*) ring ligands are basically similar and show properties very consistent with open shell interactions in the QTAIM classification.

Keywords: metal-metal and metal-ligand interactions, organometallic complexes, topological analysis, DFT and QTAIM analyses

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Authors: Yuanjun Chen, Yongjiang Shi

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Rising energy prices have drawn a focus to global energy issues, and the severe pollution that has resulted from energy-intensive industrial sectors has yet to be addressed. By combining Energy Efficiency with Industrial Symbiosis, the practices of efficient energy utilization and improvement can be not only enriched at the factory level but also upgraded into “within and/or between firm level”. The academic contribution of this paper provides a conceptual framework of energy management through IS. The management of waste energy within/between firms can contribute to the reduction of energy consumption and provides a solution to the environmental issues.

Keywords: energy efficiency, energy management, industrial symbiosis, energy-intensive industry

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Authors: Quan Li, Dongcai Shen, Zhengting Xiao, Xin Liu Mingrui Wu, Licheng Liu, Qin Li, Xianguo Li, Wentai Wang

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Direct electrocatalytic nitrogen oxidation (NOR) provides a promising alternative strategy for synthesizing high-value-added nitric acid from widespread N₂, which overcomes the disadvantages of the Haber-Bosch-Ostwald process. However, the NOR process suffers from the limitation of high N≡N bonding energy (941 kJ mol− ¹), sluggish kinetics, low efficiency and yield. It is a prerequisite to develop more efficient electrocatalysts for NOR. Herein, we synthesized double-shelled CeO₂ hollow spheres (D-CeO₂) and further modified with Ti₃C₂ MXene quantum dots (MQDs) for electrocatalytic N₂ oxidation, which exhibited a NO₃− yield of 71.25 μg h− ¹ mgcat− ¹ and FE of 31.80% at 1.7 V. The unique quantum size effect and abundant edge active sites lead to a more effective capture of nitrogen. Moreover, the double-shelled hollow structure is favorable for N₂ fixation and gathers intermediate products in the interlayer of the core-shell. The in-situ infrared Fourier transform spectroscopy confirmed the formation of *NO and NO₃− species during the NOR reaction, and the kinetics and possible pathways of NOR were calculated by density functional theory (DFT). In addition, a Zn-N₂ reaction device was assembled with D-CeO₂/MQDs as anode and Zn plate as cathode, obtaining an extremely high NO₃− yield of 104.57 μg h− ¹ mgcat− ¹ at 1 mA cm− ².

Keywords: electrocatalytic N₂ oxidation, nitrate production, CeO₂, MXene quantum dots, double-shelled hollow spheres

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Authors: Jose Juan Peña, J. Morales, J. García-Ravelo

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In the search of potential models applied in the theoretical treatment of diatomic molecules, some of them have been constructed by using standard hyperbolic functions as well as from the so-called q-deformed hyperbolic functions (sc q-dhf) for displacing and modifying the shape of the potential under study. In order to transcend the scope of hyperbolic functions, in this work, a kind of generalized q-deformed hyperbolic functions (g q-dhf) is presented. By a suitable transformation, through the q deformation parameter, it is shown that these g q-dhf can be expressed in terms of their corresponding standard ones besides they can be reduced to the sc q-dhf. As a useful application of the proposed approach, and considering a class of exactly solvable multi-parameter exponential-type potentials, some new q-deformed quantum interactions models that can be used as interesting alternative in quantum physics and quantum states are presented. Furthermore, due that quantum potential models are conditioned on the q-dependence of the parameters that characterize to the exponential-type potentials, it is shown that many specific cases of q-deformed potentials are obtained as particular cases from the proposal.

Keywords: diatomic molecules, exponential-type potentials, hyperbolic functions, q-deformed potentials

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Authors: A. Abdikian

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Propagation of nonlinear acoustic wave in dense electron-positron (e-p) plasmas in the presence of an external magnetic field and stationary ions (to neutralize the plasma background) is studied. By means of the quantum hydrodynamics model and applying the reductive perturbation method, the Zakharov-Kuznetsov equation is derived. Using the bifurcation theory of planar dynamical systems, the compressive structure of electrostatic solitary wave and periodic travelling waves is found. The numerical results show how the ion density ratio, the ion cyclotron frequency, and the direction cosines of the wave vector affect the nonlinear electrostatic travelling waves. The obtained results may be useful to better understand the obliquely nonlinear electrostatic travelling wave of small amplitude localized structures in dense magnetized quantum e-p plasmas and may be applicable to study the particle and energy transport mechanism in compact stars such as the interior of massive white dwarfs etc.

Keywords: bifurcation theory, phase portrait, magnetized electron-positron plasma, the Zakharov-Kuznetsov equation

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Authors: Hebat‑Allah S. Tohamy, Mohamed El‑Sakhawy, Samir Kamel

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Fluorescent carbon quantum dots (CQDs) were prepared by an economical, green, and single-step procedure based on microwave heating of urea with sugarcane bagasse (SCB), cellulose (C), or carboxymethyl cellulose (CMC). The prepared CQDs were characterized using a series of spectroscopic techniques, and they had small size, strong absorption in the UV, and excitation wavelength-dependent fluorescence. The prepared CQDs were used for Pb(II) adsorption from an aqueous solution. The removal efficiency percentages (R %) were 99.16, 96.36, and 98.48 for QCMC, QC, and QSCB. The findings validated the efficiency of CQDs synthesized from CMC, cellulose, and SCB as excellent materials for further utilization in the environmental fields of wastewater pollution detection, adsorption, and chemical sensing applications. The kinetics and isotherms studied found that all CQD isotherms fit well with the Langmuir model than Freundlich and Temkin models. According to R², the pseudo-second-order fits the adsorption of QCMC, while the first-order one fits with QC and QSCB.

Keywords: carbon quantum dots, graphene quantum dots, fluorescence, quantum yield, water treatment, agricultural wastes

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