Search results for: transition probability density

Authors: Karim Hamidi Machekposhti, Hossein Sedghi

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This study was designed to find the best-fit probability distribution of annual rainfall based on 50 years sample (1966-2015) in the Karkheh river basin at Iran using six probability distributions: Normal, 2-Parameter Log Normal, 3-Parameter Log Normal, Pearson Type 3, Log Pearson Type 3 and Gumbel distribution. The best fit probability distribution was selected using Stormwater Management and Design Aid (SMADA) software and based on the Residual Sum of Squares (R.S.S) between observed and estimated values Based on the R.S.S values of fit tests, the Log Pearson Type 3 and then Pearson Type 3 distributions were found to be the best-fit probability distribution at the Jelogir Majin and Pole Zal rainfall gauging station. The annual values of expected rainfall were calculated using the best fit probability distributions and can be used by hydrologists and design engineers in future research at studied region and other region in the world.

Keywords: Log Pearson Type 3, SMADA, rainfall, Karkheh River

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Authors: Komeil Valipourian

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Urban advances and the growing need for developing infrastructures has increased the importance of deep excavations. In this study, after the introducing probability analysis as an important issue, an attempt has been made to apply it for the deep excavation project of Bangkok’s Metro as a case study. For this, the numerical probability model has been developed based on the Finite Difference Method and Monte Carlo sampling approach. The results indicate that disregarding the issue of probability in this project will result in an inappropriate design of the retaining structure. Therefore, probabilistic redesign of the support is proposed and carried out as one of the applications of probability analysis. A 50% reduction in the flexural strength of the structure increases the failure probability just by 8% in the allowable range and helps improve economic conditions, while maintaining mechanical efficiency. With regard to the lack of efficient design in most deep excavations, by considering geometrical and geotechnical variability, an attempt was made to develop an optimum practical design standard for deep excavations based on failure probability. On this basis, a practical relationship is presented for estimating the maximum allowable horizontal displacement, which can help improve design conditions without developing the probability analysis.

Keywords: numerical probability modeling, deep excavation, allowable maximum displacement, finite difference method (FDM)

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Authors: Sombol Mokhles

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This paper tries to show the prospects of utilising (big)data for enabling just the transition of diverse cities. Our key purpose is to offer a framework of applications and implications of utlising (big) data in comparing sustainability transitions across different cities. Relying on the cosmopolitan comparison, this paper explains the potential application of (big) data but also its limitations. The paper calls for adopting a data-driven and just perspective in including different cities around the world. Having a just and inclusive approach at the front and centre ensures a just transition with synergistic effects that leave nobody behind.

Keywords: big data, just sustainable transition, cosmopolitan city comparison, cities

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Authors: T. H. N. Nguyen, A. Khodan, M. Amamra, J-V. Vignes, A. Kanaev

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The ultraporous nanofibrous alumina (NOA, Al2O3·nH2O) was synthesized by oxidation of laminated aluminium plates through a liquid mercury-silver layer in a humid atmosphere ~80% at 25°C. The material has an extremely high purity (99%), porosity (90%) and specific area (300 m2/g). The subsequent annealing of raw NOA permits obtaining pure transition phase (γ and θ) nanostructured materials. In this combination, we report on chemical, structural and phase transformations of pure and modified NOA by an impregnation of trimethylethoxysilane (TMES) and tetraethoxysilane (TEOS) during thermal annealing in the temperature range between 20 and 1650°C. The mass density, specific area, average diameter and specific area are analysed. The 3D model of pure NOA monoliths and silica modified NOA is proposed, which successfully describes the evolution of specific area, mass density and phase transformations. Activation energies of the mass transport in two regimes of surface diffusion and bulk sintering were obtained based on this model. We conclude about a common origin of modifications of the NOA morphology, chemical composition and phase transition.

Keywords: nanostructured materials, alumina (Al₂O₃), morphology, phase transitions

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Authors: Charmaine Lamiel, Van Hoa Nguyen, Deivasigamani Ranjith Kumar, Jae-Jin Shim

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The quest for alternative sources of energy storage had led to the exploration on supercapacitors. Hybrid supercapacitors, a combination of carbon-based material and transition metals, had yielded long and improved cycle life as well as high energy and power densities. In this study, microwave irradiation was used for the facile and rapid synthesis of mesoporous RGO@(Co,Mn)3O4 nanosheets as an active electrode material. The advantages of this method include the non-use of reducing agents and acidic medium, and no further post-heat treatment. Additionally, it offers shorter reaction time at low temperature and low power requirement, which allows low fabrication and energy cost. The as-prepared electrode material demonstrated a high capacitance of 953 F•g−1 at 1 A•g−1 in a 6 M KOH electrolyte. Furthermore, the electrode exhibited a high energy density of 76.2 Wh•kg−1 (power density of 720 W•kg−1) and a high power density of 7200 W•kg−1 (energy density of 38 Wh•kg−1). The successful synthesis was considered to be efficient and cost-effective, with very promising electrochemical performance that can be used as an active material in supercapacitors.

Keywords: cobalt manganese oxide, electrochemical, graphene, microwave synthesis, supercapacitor

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Authors: Madhu Sarwan, Ritu Dubey, Sadhna Singh

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We have investigated the structural phase transition from Zinc-Blende (ZB) to Rock-Salt (RS) structure of TlxGa1-xAs by using Interaction Potential Model (IPM). The IPM consists of Coulomb interaction, Three-Body Interaction (TBI), Van Der Wall (vdW) interaction and overlap repulsive short range interaction. The structural phase transition has been computed by using the vegard’s law. The volume collapse is also computed for this alloy. We have also investigated the second order elastic constants with composition for the alloy TlxGa1-xAs.

Keywords: III-V alloy, elastic moduli, phase transition, semiconductors

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Authors: Namrata Yaduvanshi, Shilpa Kapoor, Pooja Pawar, Sadhna Singh

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In the present paper, we have investigated the high-pressure structural phase transition and elastic properties of cerium mononitride. We studied theoretically the structural properties of this compound (CeN) by using the Improved Interaction Potential Model (IIPM) approach. This compound exhibits first order crystallographic phase transition from NaCl (B1) to tetragonal (BCT) phase at 37 GPa. The phase transition pressures and associated volume collapse obtained from present potential model (IIPM) show a good agreement with available theoretical data.

Keywords: phase transition, volume collapse, elastic constants, three body interaction

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Authors: R. Shrestha, D. P. Subedi, R. B. Tyata, C. S. Wong,

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In this paper, a technique for the determination of electron temperatures and electron densities in atmospheric pressure Argon/air discharge by the analysis of optical emission spectra (OES) is reported. The discharge was produced using a high voltage (0-20) kV power supply operating at a frequency of 27 kHz in parallel electrode system, with glass as dielectric. The dielectric layers covering the electrodes act as current limiters and prevent the transition to an arc discharge. Optical emission spectra in the range of (300nm-850nm) were recorded for the discharge with different inter electrode gap keeping electric field constant. Electron temperature (Te) and electron density (ne) are estimated from electrical and optical methods. Electron density was calculated using power balance method. The optical methods are related with line intensity ratio from the relative intensities of Ar-I and Ar-II lines in Argon plasma. The electron density calculated by using line intensity ratio method was compared with the electron density calculated by stark broadening method. The effect of dielectric thickness on plasma parameters (Te and ne) have also been studied and found that Te and ne increases as thickness of dielectric decrease for same inter electrode distance and applied voltage.

Keywords: electron density, electron temperature, optical emission spectra,

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Authors: Yuanjin Liu

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Retirement withdrawal strategies are very important to minimize the probability of ruin in retirement. The ruin probability is modeled as a function of initial withdrawal age, gender, asset allocation, inflation rate, and initial withdrawal rate. The ruin probability is obtained based on the 2019 period life table for the Social Security, IRS Required Minimum Distribution (RMD) Worksheets, US historical bond and equity returns, and inflation rates using simulation. Several popular machine learning algorithms of the generalized additive model, random forest, support vector machine, extreme gradient boosting, and artificial neural network are built. The model validation and selection are based on the test errors using hyperparameter tuning and train-test split. The optimal model is recommended for retirees to monitor the ruin probability. The optimal withdrawal strategy can be obtained based on the optimal predictive model.

Keywords: ruin probability, retirement withdrawal strategies, predictive models, optimal model

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

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

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

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Authors: Quznetsov Gunn

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In the study of the logical foundations of probability theory, it was found that the terms and equations of the fundamental theoretical physics represent terms and theorems of the classical probability theory, more precisely, of that part of this theory, which considers the probability of dot events in the 3 + 1 space-time. In particular, the masses, moments, energies, spins, etc. turn out of parameters of probability distributions such events. The terms and the equations of the electroweak and of the quark-gluon theories turn out the theoretical-probabilistic terms and theorems. Here the relation of a neutrino to his lepton becomes clear, the W and Z bosons masses turn out dynamic ones, the cause of the asymmetry between particles and antiparticles is the impossibility of the birth of single antiparticles. In addition, phenomena such as confinement and asymptotic freedom receive their probabilistic explanation. And here we have the logical foundations of the gravity theory with phenomena dark energy and dark matter.

Keywords: classical theory of probability, logical foundation of fundamental theoretical physics, masses, moments, energies, spins

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Authors: Nouri, K., Ghassem Alaskari, M., K., Amiri Hazaveh, A., Nabi Bidhendi, M.

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Pore pressure is one on the key Petrophysical parameter in exploration discussion and survey on hydrocarbon reservoir. Determination of pore pressure in various levels of drilling and integrity of drilling mud and high pressure zones in order to restrict blow-out and following damages are significant. The pore pressure is obtained by seismic and well logging data. In this study the pore pressure and over burden pressure through the matrix stress and Tarzaqi equation and other related formulas are calculated. By making a comparison on variation of density log in over normal pressure zones with change of sonic impedance under influence of compressional, shear, and Stonely waves, the correlation level of sonic impedance with density log is studied. The level of correlation and variation trend is recorded in sonic impedance under influence Stonely wave with density log that key factor in recording of over burden pressure and pore pressure in Tarzaqi equation is high. The transition time is in divert relation with porosity and fluid type in the formation and as a consequence to the pore pressure. The density log is a key factor in determination of pore pressure therefore sonic impedance under Stonley wave is denotes well the identification of high pressure besides other used factors.

Keywords: pore pressure, stonely wave, density log, sonic impedance, high pressure zone

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Authors: Li-Xin Shi, Meng-Fei Hu, Song-Chuan Zhao

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Dense particle suspensions composed of mixtures of particles and fluid are omnipresent in natural phenomena and in industrial processes. Dense particle suspension under shear may lose its uniform state to large local density and stress fluctuations which challenge the mean-field description of the suspension system. However, it still remains largely debated and far from fully understood of the internal mechanism. Here, a dynamics of a non-Brownian suspension is explored under horizontal swirling excitations, where high-density patches appear when the excitation frequency is increased beyond a threshold. These density patches are self-assembled into a hexagonal pattern across the system with further increases in frequency. This phenomenon is underlined by the spontaneous growth of density waves (instabilities) along the flow direction, and the motion of these density waves preserves the circular path and the frequency of the oscillation. To investigate the origin of the phenomena, the constitutive relationship calibrated by independent rheological measurements is implemented into a simplified two-phase flow model. And the critical instability frequency in theory calculation matches the experimental measurements quantitatively without free parameters. By further analyzing the model, the instability is found to be closely related to the discontinuous shear thickening transition of the suspension. In addition, the long-standing density waves degenerate into random fluctuations when replacing the free surface with rigid confinement. It indicates that the shear-thickened state is intrinsically heterogeneous, and the boundary conditions are crucial for the development of local disturbance.

Keywords: dense suspension, instability, self-organization, density wave

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Authors: Abdalla Ahmad Obeidat

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Developing efficient hydrogen storage materials is critical to advancing clean energy technologies, particularly for applications in fuel cells and renewable energy systems. This study explores materials for hydrogen storage through Density Functional Theory (DFT) calculations, addressing one of the most significant challenges in sustainable energy: the safe and efficient storage and release of hydrogen. Our research provides an in-depth analysis of various candidate compounds' structural and electronic properties, aiming to identify materials with enhanced hydrogen storage capacities. By investigating adsorption mechanisms and optimizing key material properties, we aim to contribute to developing high-performance hydrogen storage solutions. The findings from this work have the potential to impact the field of hydrogen fuel technology significantly, offering insights and advancements that support the transition to sustainable energy systems.

Keywords: hydrogen storage, density functional theory, electronic, thermal stability

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Authors: Melike Orhan

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Along with impetuous physical change, configuration and increase in the density of cities, urban public spaces have started to become a transition area rather than spaces to inhabit. The insufficiency of public spaces, one of the most significant components of a city, where communal life is maintained and the decrease in the quality of urban spaces have led to an increase in the use of semi-public spaces as urban space. Semi-public spaces are those that ensure transition between private and public spaces and can be seen, observed, reached and used by urban-dwellers. Humans are in a constant relation to their surroundings and care for integration as part of their surroundings. Semi-public spaces providing balance for the individual between private spaces (structures) and urban-public spaces make this integration easier. Spaces with a semi-public characteristic serve for a particular neighboring unit and the user (i.e. common use areas in residential spaces and dwellings, common outdoor areas situated between office buildings, and etc.) These spaces, whose density of usage is increased with distinctive functions and activities, gain different attributions according to the characteristics of the urban space they are located in (commercial, residential, touristic, and etc.) and to the functions of the structures with which they are in relation. At the same time, they begin to serve other neighboring units along with an increase in public usage. As a result, the interaction between environment-space-structure-humans changes, which directly affects the urban space quality. The aim of this study is to determine how and depending on what characteristics the public usage density of semi-public spaces change and to put forth the effects of this change on the urban environment it is located in and to designate its role in terms of 'urban space quality'. In conclusion, within the scope of this study, semi-public spaces located in urban spaces with distinctive functions will be explored through examples, and the effects of these spaces with altered public usage and density on urban space and quality of life will be put forward. Accordingly, applicable criteria will be determined by means of semi-public spaces oriented at increasing and sustaining the quality of urban space.

Keywords: semi-public spaces, urban public spaces, urban space quality, public usage

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Authors: Phimsupha Kokchang, Divine Ifransca Wijaya

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The energy transition is crucial for mitigating climate change and achieving sustainable development and resilience. As the energy transition advances, generation Z is entering the economic world and will soon be responsible for taking care of the environment. This study aims to investigate the factors influencing generation Z’s pro-environmental behavior to support the energy transition. The theory of planned behavior approach was combined with the pro-environmental behavior concept to examine generation Z’s support toward the energy transition through participating in activism, using energy from renewable sources, opting for energy-efficient utilities or vehicles, and influencing others. Data were collected through an online questionnaire of 400 respondents aged 18-26 living in Jakarta, Indonesia. Partial least square structural equation modeling (PLS-SEM) using SmartPLS 3.0 software was used to analyze the reliability and validity of the measurement model. The results show that attitude, subjective norms, and perceived behavior control positively correlate with generation Z’s pro-environmental behavior to support the energy transition. This finding could enhance understanding and provide insights to formulate effective strategies and policies to increase generation Z’s support towards the energy transition. This study contributes to the energy transition discussion as it is included in the Sustainable Development Goals, as well as pro-environmental behavior and theory of planned behavior literature.

Keywords: energy transition, pro-environmental behavior, theory of planned behavior, generation Z

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Authors: Angelina Anani, Ignacio Ortiz Flores, Haitao Li

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The use of underground mining methods have increased significantly over the past decades. This increase has also been spared on by several mines transitioning from surface to underground mining. However, determining the transition depth can be a challenging task, especially when coupled with production schedule optimization. Several researchers have simplified the problem by excluding operational features relevant to production schedule optimization. Our research objective is to investigate the extent to which operational features of transition mines accounted for affect the optimal production schedule. We also provide a framework for factors to consider in production schedule optimization for transition mines. An integrated mixed-integer linear programming (MILP) model is developed that maximizes the NPV as a function of production schedule and transition depth. A case study is performed to validate the model, with a comparative sensitivity analysis to obtain operational insights.

Keywords: underground mining, transition mines, mixed-integer linear programming, production schedule

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Authors: Fatemeh Safdari, Amirnaser Shamkhali, Gholamabbas Parsafar

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Carbon nanostructures are of great importance in academic research and industry, which can be mentioned to chemical sensors, catalytic processes, pharmaceutical and environmental issues. Common point in all of these applications is the occurrence of adsorption of molecules on these structures. Important carbon nanostructures in this case are mainly nanotubes and graphene. To modify pure graphene, recently, many experimental and theoretical studies have carried out to investigate of metal adsorption on graphene. In this work, the adsorption of CO molecules on pure graphene and on metal adatom on graphene surface has been simulated based on density functional theory (DFT). All calculations were performed by PBE functional and Troullier-Martins pseudopotentials. Density of states (DOS) for graphene-CO, graphen and CO around the Fermi energy has been moved and very small mixing occured which implies the physisorption of CO on the bare graphen surface. While, the results have showed that CO adsorption on transition-metal adatom on graphene surface is chemisorption.

Keywords: adsorption, density functional theory, graphene, metal adatom

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Authors: Sean Sloan

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Probability Risk Assessments (PRA) can be a difficult concept for students to grasp. So in searching for different ways to describe PRA to relate it to their lives; COVID-19 came up. The parallels are amazing. Soon students began analyzing acceptable risk with the virus. This helped them to quantify just how dangerous is dangerous. The original lesson was dismissed and for the remainder of the period, the probability of risk, and the lethality of risk became the topic. Spreading events such as a COVID carrier on an airline became analogous to single fault casualties such as a Tsunami. Odds of spreading became odds of backup-diesel-generator failure – like with Fukashima Daiichi. Fatalities of the disease became expected fatalities due to radiation spread. Quantification from this discussion took it from hyperbole and emotion into one where we could rationally base guidelines. It has been one of the most effective educational devices observed.

Keywords: COVID, education, probability, risk

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Authors: Gyula I. Tóth, Shaho Abdalla

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Even though numerical simulations indeed have a significant precursory/supportive role in exploring the disordered phase displaying no long-range order in pattern formation models, studying the stability properties of this phase and determining the order of the ordered-disordered phase transition in these models necessitate an analytical description of the disordered phase. First, we will present the results of a comprehensive statistical analysis of a large number (1,000-10,000) of numerical simulations in the Swift-Hohenberg model, where the bulk disordered (or amorphous) phase is stable. We will show that the average free energy density (over configurations) converges, while the variance of the energy density vanishes with increasing system size in numerical simulations, which suggest that the disordered phase is a thermodynamic phase (i.e., its properties are independent of the configuration in the macroscopic limit). Furthermore, the structural analysis of this phase in the Fourier space suggests that the phase can be modeled by a colored isotropic Gaussian noise, where any instant of the noise describes a possible configuration. Based on these results, we developed the general mathematical framework of finding a pool of solutions to partial differential equations in the sense of continuous probability measure, which we will present briefly. Applying the general idea to the Swift-Hohenberg model we show, that the amorphous phase can be found, and its properties can be determined analytically. As the general mathematical framework is not restricted to continuum theories, we hope that the proposed methodology will open a new chapter in studying disordered phases.

Keywords: fundamental theory, mathematical physics, continuum models, analytical description

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Authors: Sule Sahin, Basak Bulut Karageyik

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This paper introduces a hazard rate function for the time of ruin to calculate the conditional probability of ruin for very small intervals. We call this function the force of ruin (FoR). We obtain the expected time of ruin and conditional expected time of ruin from the exact finite time ruin probability with exponential claim amounts. Then we introduce the FoR which gives the conditional probability of ruin and the condition is that ruin has not occurred at time t. We analyse the behavior of the FoR function for different initial surpluses over a specific time interval. We also obtain FoR under the excess of loss reinsurance arrangement and examine the effect of reinsurance on the FoR.

Keywords: conditional time of ruin, finite time ruin probability, force of ruin, reinsurance

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Authors: Charmaine Lamiel, Van Hoa Nguyen, Marjorie Baynosa, Jae-Jin Shim

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Electrochemical supercapacitors have attracted considerable attention because of their high potential as an efficient energy storage system. The combination of carbon-based material and transition metal oxides/sulfides are studied because they have long and improved cycle life as well as high energy and power densities. In this study, a hierarchical mesoporous carbon sphere/nickel cobalt sulfide (CS/Ni-Co-S) core/shell structure was synthesized using a facile hydrothermal method without any further sulfurization or post-heat treatment. The CS/Ni-Co-S core/shell microstructures exhibited a high capacitance of 724 F g−1 at 2 A g−1 in a 6 M KOH electrolyte. After 2000 charge-discharge cycles, it retained 86.1% of its original capacitance, with high Coulombic efficiency of 97.9%. The electrode exhibited a high energy density of 58.0 Wh kg−1 at an energy density of 1440 W kg−1, and high power density of 7200 W kg−1 at an energy density of 34.2 Wh kg−1. The successful synthesis was considered to be simple and cost-effective which supports the viability of this composite as an alternative activated material for high performance supercapacitors.

Keywords: carbon sphere, electrochemical, hydrothermal, nickel cobalt sulfide, supercapacitor

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Authors: Junling Li, Fang Meng, Yichun Zhang

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Image saliency detection has been long studied, while several challenging problems are still unsolved, such as detecting saliency inaccurately in complex scenes or suppressing salient objects in the image borders. In this paper, we propose a new saliency detection algorithm in order to solving these problems. We represent the image as a graph with superixels as nodes. By considering appearance similarity between the boundary and the background, the proposed method chooses non-saliency boundary nodes as background priors to construct the background probability model. The probability that each node belongs to the model is computed, which measures its similarity with backgrounds. Thus we can calculate saliency by the transformed probability as a metric. We compare our algorithm with ten-state-of-the-art salient detection methods on the public database. Experimental results show that our simple and effective approach can attack those challenging problems that had been baffling in image saliency detection.

Keywords: visual saliency, background probability, boundary knowledge, background priors

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Authors: Aleš Florian, Lenka Ševelová, Jaroslav Žák

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Formation of tensile cracks in concrete slabs of rigid pavement can be (among others) the initiation point of the other, more serious failures which can ultimately lead to complete degradation of the concrete slab and thus the whole pavement. Two measures can be used for reliability assessment of this phenomenon - the probability of failure and/or the reliability index. Different methods can be used for their calculation. The simple ones are called moment methods and simulation techniques. Two methods - FOSM Method and Simple Random Sampling Method - are verified and their comparison is performed. The influence of information about the probability distribution and the statistical parameters of input variables as well as of the limit state function on the calculated reliability index and failure probability are studied in three points on the lower surface of concrete slabs of the older type of rigid pavement formerly used in the Czech Republic.

Keywords: failure, pavement, probability, reliability index, simulation, tensile crack

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Authors: Ameur Soukaina, Zeroual Abdellah, Mazoir Noureddine

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Molecular Electron Density Theory (MEDT) elucidates the regioselectivity of the [4+2] cycloaddition reaction between 3-aroylpyrrolo[1,2-α]quinoxaline-1,2,4(5H)-trione and butyl vinyl ether Regioselectivity and stereoselectivity. The regioselectivity mechanisms of these reactions were investigated by evaluating potential energy surfaces calculated for cycloaddition processes and DFT density-based reactivity indices. These methods have been successfully applied to predict preferred regioisomers for different method alternatives. Reactions were monitored by performing transition state optimizations, calculations of intrinsic reaction coordinates, and activation energies. The observed regioselectivity was rationalized using DFT-based reactivity descriptors such as the Parr function. Solvent effects were also investigated in 1,4-dioxane solvent using a field model for self-consistent reactions. The results were compared with experimental data to find good agreement.

Keywords: cycloaddition, DFT, ELF, MEDT, parr, stereoselectivité

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Authors: Carolin Anna Joy, Rohith K. R, Rehin Sulay, Parvathy Santhoshkumar, G.Anil Kumar, Vibin Ipe Thomas

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Ullmann coupling reactions are gaining great relevance owing to their contribution in the synthesis of biologically and pharmaceutically important compounds. Palladium and many other heavy metals have proven their excellent ability in coupling reaction, but the toxicity matters. The first-row transition metal also possess toxicity, except in the case of iron and manganese. The suitability of manganese as a catalyst is achieving great interest in oxidation, reduction, C-H activation, coupling reaction etc. In this presentation, we discuss the thermo chemistry of ligand free manganese catalyzed C-O coupling reaction between phenol and aryl halide for the synthesis of biaryl ethers using Density functional theory techniques. The mechanism involves an oxidative addition-reductive elimination step. The transition state for both the step had been studied and confirmed using Intrinsic Reaction Coordinate (IRC) calculation. The barrier height for the reaction had also been calculated from the rate determining step. The possibility of other mechanistic way had also been studied. To achieve further insight into the mechanism, substrate having various functional groups is considered in our study to direct their effect on the feasibility of the reaction.

Keywords: Density functional theory, Molecular Modeling, ligand free, biaryl ethers, Ullmann coupling

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Authors: S. B. Provost, Hossein Zareamoghaddam

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A univariate density approximation technique whereby the derivative of the logarithm of a density function is assumed to be expressible as a rational function is introduced. This approach which extends Pearson’s curve system is solely based on the moments of a distribution up to a determinable order. Upon solving a system of linear equations, the coefficients of the polynomial ratio can readily be identified. An explicit solution to the integral representation of the resulting density approximant is then obtained. It will be explained that when utilised in conjunction with sample moments, this methodology lends itself to the modelling of ‘big data’. Applications to sets of univariate and bivariate observations will be presented.

Keywords: density estimation, log-density, moments, Pearson's curve system

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Authors: Nilay K. Doshi

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A theoretical probe describing the excited energy states of the electron density surrounding a nanoparticle (NP) is presented. An electromagnetic (EM) wave interacts with a NP much smaller than the incident wavelength. The plasmon that oscillates locally around the NP comprises of excited conduction electrons. The system is based on the Jellium model of a cluster of metal atoms. Hohenberg-Kohn (HK) equations and the variational Kohn-Sham (SK) scheme have been used to obtain the NP electron density in the ground state. Furthermore, a time-dependent density functional (TDDFT) theory is used to treat the excited states in a density functional theory (DFT) framework. The non-interacting fermionic kinetic energy is shown to be a functional of the electron density. The time dependent potential is written as the sum of the nucleic potential and the incoming EM field. This view of the quantum oscillation of the electron density is a part of the localized surface plasmon resonance.

Keywords: electron density, energy, electromagnetic, DFT, TDDFT, plasmon, resonance

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Authors: Hadda Krarcha, S. Messaasdi

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In order to investigate Hafnium transition metal alloys HfM (M= Co, Ir, Os,Pt, Rh, Ru) phase diagrams in the region of 50/50% atomic ratio, we performed ab initio Full-Potential Linearized Augmented Plane Waves calculations of the enthalpies of formation of HfM compounds at B2 (CsCl) structure type. The obtained enthalpies of formation are discussed and compared to some of the existing models and available experimental data.

Keywords: enthalpy of formation, transition metal, binarry compunds, hafnium

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Authors: Valerii Dashuk

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The usage of the confidence intervals in economics and econometrics is widespread. To be able to investigate a random variable more thoroughly, joint tests are applied. One of such examples is joint mean-variance test. A new approach for testing such hypotheses and constructing confidence sets is introduced. Exploring both the value of the random variable and its deviation with the help of this technique allows checking simultaneously the shift and the probability of that shift (i.e., portfolio risks). Another application is based on the normal distribution, which is fully defined by mean and variance, therefore could be tested using the introduced approach. This method is based on the difference of probability density functions. The starting point is two sets of normal distribution parameters that should be compared (whether they may be considered as identical with given significance level). Then the absolute difference in probabilities at each 'point' of the domain of these distributions is calculated. This measure is transformed to a function of cumulative distribution functions and compared to the critical values. Critical values table was designed from the simulations. The approach was compared with the other techniques for the univariate case. It differs qualitatively and quantitatively in easiness of implementation, computation speed, accuracy of the critical region (theoretical vs. real significance level). Stable results when working with outliers and non-normal distributions, as well as scaling possibilities, are also strong sides of the method. The main advantage of this approach is the possibility to extend it to infinite-dimension case, which was not possible in the most of the previous works. At the moment expansion to 2-dimensional state is done and it allows to test jointly up to 5 parameters. Therefore the derived technique is equivalent to classic tests in standard situations but gives more efficient alternatives in nonstandard problems and on big amounts of data.

Keywords: confidence set, cumulative distribution function, hypotheses testing, normal distribution, probability density function

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