Search results for: quantum kinetic equation.
1221 Optimal Relaxation Parameters for Obtaining Efficient Iterative Methods for the Solution of Electromagnetic Scattering Problems
Authors: Nadaniela Egidi, Pierluigi Maponi
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The approximate solution of a time-harmonic electromagnetic scattering problem for inhomogeneous media is required in several application contexts and its two-dimensional formulation is a Fredholm integral equation of second kind. This integral equation provides a formulation for the direct scattering problem but has to be solved several times in the numerical solution of the corresponding inverse scattering problem. The discretization of this Fredholm equation produces large and dense linear systems that are usually solved by iterative methods. To improve the efficiency of these iterative methods, we use the Symmetric SOR preconditioning and propose an algorithm to evaluate the associated relaxation parameter. We show the efficiency of the proposed algorithm by several numerical experiments, where we use two Krylov subspace methods, i.e. Bi-CGSTAB and GMRES.
Keywords: Fredholm integral equation, iterative method, preconditioning, scattering problem.
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 1581220 An H1-Galerkin Mixed Method for the Coupled Burgers Equation
Authors: Xianbiao Jia, Hong Li, Yang Liu, Zhichao Fang
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In this paper, an H1-Galerkin mixed finite element method is discussed for the coupled Burgers equations. The optimal error estimates of the semi-discrete and fully discrete schemes of the coupled Burgers equation are derived.
Keywords: The coupled Burgers equation, H1-Galerkin mixed finite element method, Backward Euler's method, Optimal error estimates.
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 15341219 Description of Kinetics of Propane Fragmentation with a Support of Ab Initio Simulation
Authors: Amer Al Mahmoud Alsheikh, Jan Žídek, František Krčma
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Using ab initio theoretical calculations, we present analysis of fragmentation process. The analysis is performed in two steps. The first step is calculation of fragmentation energies by ab initio calculations. The second step is application of the energies to kinetic description of process. The energies of fragments are presented in this paper. The kinetics of fragmentation process can be described by numerical models. The method for kinetic analysis is described in this paper. The result - composition of fragmentation products - will be calculated in future. The results from model can be compared to the concentrations of fragments from mass spectrum.Keywords: Ab initio, Density functional theory, Fragmentation energy, Geometry optimization.
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 18791218 Optimization of Laser-Induced Breakdown Spectroscopy (LIBS) for Determination of Quantum Dots (Qds) in Liquid Solutions
Authors: David Prochazka, Ľudmila Ballová, Karel Novotný, Jan Novotný, Radomír Malina, Petr Babula, Vojtěch Adam, René Kizek, Klára Procházková, Jozef Kaiser
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Here we report on the utilization of Laser-Induced Breakdown Spectroscopy (LIBS) for determination of Quantum Dots (QDs) in liquid solution. The process of optimization of experimental conditions from choosing the carrier medium to application of colloid QDs is described. The main goal was to get the best possible signal to noise ratio. The results obtained from the measurements confirmed the capability of LIBS technique for qualitative and afterwards quantitative determination of QDs in liquid solution.Keywords: Laser-Induced Breakdown Spectroscopy, liquid analysis, nanocrystals, nanotechnology, Quantum dots.
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 22441217 An Examination and Validation of the Theoretical Resistivity-Temperature Relationship for Conductors
Authors: Fred Lacy
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Electrical resistivity is a fundamental parameter of metals or electrical conductors. Since resistivity is a function of temperature, in order to completely understand the behavior of metals, a temperature dependent theoretical model is needed. A model based on physics principles has recently been developed to obtain an equation that relates electrical resistivity to temperature. This equation is dependent upon a parameter associated with the electron travel time before being scattered, and a parameter that relates the energy of the atoms and their separation distance. Analysis of the energy parameter reveals that the equation is optimized if the proportionality term in the equation is not constant but varies over the temperature range. Additional analysis reveals that the theoretical equation can be used to determine the mean free path of conduction electrons, the number of defects in the atomic lattice, and the ‘equivalent’ charge associated with the metallic bonding of the atoms. All of this analysis provides validation for the theoretical model and provides insight into the behavior of metals where performance is affected by temperatures (e.g., integrated circuits and temperature sensors).
Keywords: Callendar–van Dusen, conductivity, mean free path, resistance temperature detector, temperature sensor.
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 21671216 A Mesh Free Moving Node Method To Analyze Flow Through Spirals of Orbiting Scroll Pump
Authors: I.Banerjee, A.K.Mahendra, T.K.Bera, B.G.Chandresh
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The scroll pump belongs to the category of positive displacement pump can be used for continuous pumping of gases at low pressure apart from general vacuum application. The shape of volume occupied by the gas moves and deforms continuously as the spiral orbits. To capture flow features in such domain where mesh deformation varies with time in a complicated manner, mesh less solver was found to be very useful. Least Squares Kinetic Upwind Method (LSKUM) is a kinetic theory based mesh free Euler solver working on arbitrary distribution of points. Here upwind is enforced in molecular level based on kinetic flux vector splitting scheme (KFVS). In the present study we extended the LSKUM to moving node viscous flow application. This new code LSKUM-NS-MN for moving node viscous flow is validated for standard airfoil pitching test case. Simulation performed for flow through scroll pump using LSKUM-NS-MN code agrees well with the experimental pumping speed data.Keywords: Least Squares, Moving node, Pitching, Spirals.
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 18911215 A Comparison of Some Splines-Based Methods for the One-dimensional Heat Equation
Authors: Joan Goh, Ahmad Abd. Majid, Ahmad Izani Md. Ismail
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In this paper, collocation based cubic B-spline and extended cubic uniform B-spline method are considered for solving one-dimensional heat equation with a nonlocal initial condition. Finite difference and θ-weighted scheme is used for time and space discretization respectively. The stability of the method is analyzed by the Von Neumann method. Accuracy of the methods is illustrated with an example. The numerical results are obtained and compared with the analytical solutions.Keywords: Heat equation, Collocation based, Cubic Bspline, Extended cubic uniform B-spline.
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 18831214 Photo-Fenton Treatment of 1,3-dichloro-2- Propanol Aqueous Solutions Using UV Radiation and H2O2 – A Kinetic Study
Authors: Maria D. Nikolaki, Katerina N. Zerva, Constantine. J. Philippopoulos
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The photochemical and photo-Fenton oxidation of 1,3-dichloro-2-propanol was performed in a batch reactor, at room temperature, using UV radiation, H2O2 as oxidant, and Fenton-s reagent. The effect of the oxidative agent-s initial concentration was investigated as well as the effect of the initial concentration of Fe(II) by following the target compound degradation, the total organic carbon removal and the chloride ion production. Also, from the kinetic analysis conducted and proposed reaction scheme it was deduced that the addition of Fe(II) significantly increases the production and the further oxidation of the chlorinated intermediates.
Keywords: 1, 3-dichloro-2-propanol, hydrogen peroxide, photo- Fenton, UV .
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 16831213 Effect of the Rise/Span Ratio of a Spherical Cap Shell on the Buckling Load
Authors: Peter N. Khakina, Mohammed I. Ali, Enchun Zhu, Huazhang Zhou, Baydaa H. Moula
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Rise/span ratio has been mentioned as one of the reasons which contribute to the lower buckling load as compared to the Classical theory buckling load but this ratio has not been quantified in the equation. The purpose of this study was to determine a more realistic buckling load by quantifying the effect of the rise/span ratio because experiments have shown that the Classical theory overestimates the load. The buckling load equation was derived based on the theorem of work done and strain energy. Thereafter, finite element modeling and simulation using ABAQUS was done to determine the variables that determine the constant in the derived equation. The rise/span was found to be the determining factor of the constant in the buckling load equation. The derived buckling load correlates closely to the load obtained from experiments.Keywords: Buckling, Finite element, Rise/span ratio, Sphericalcap
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 21131212 Highly Efficient White Light-emitting Diodes Based on Layered Quantum Dot-Phosphor Nanocomposites as Converting Materials
Authors: J. Y. Woo, J. Lee, N. Kim, C.-S. Han
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This paper reports on the enhanced photoluminescence (PL) of nanocomposites through the layered structuring of phosphor and quantum dot (QD). Green phosphor of Sr2SiO4:Eu, red QDs of CdSe/CdS/CdZnS/ZnS core-multishell, and thermo-curable resin were used for this study. Two kinds of composite (layered and mixed) were prepared, and the schemes for optical energy transfer between QD and phosphor were suggested and investigated based on PL decay characteristics. It was found that the layered structure is more effective than the mixed one in the respects of PL intensity, PL decay and thermal loss. When this layered nanocomposite (QDs on phosphor) is used to make white light emitting diode (LED), the brightness is increased by 37 %, and the color rendering index (CRI) value is raised to 88.4 compared to the mixed case of 80.4.Keywords: Quantum Dot, Nanocomposites, Photoluminescence, Light Emitting Diode
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 31801211 Existence of Solution for Singular Two-point Boundary Value Problem of Second-order Differential Equation
Authors: Xiguang Li
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In this paper, by constructing a special set and utilizing fixed point theory in coin, we study the existence of solution of singular two point’s boundary value problem for second-order differential equation, which improved and generalize the result of related paper.
Keywords: Singular differential equation, boundary value problem, coin, fixed point theory.
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 11121210 A Fast Cyclic Reduction Algorithm for A Quadratic Matrix Equation Arising from Overdamped Systems
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We are concerned with a class of quadratic matrix equations arising from the overdamped mass-spring system. By exploring the structure of coefficient matrices, we propose a fast cyclic reduction algorithm to calculate the extreme solutions of the equation. Numerical experiments show that the proposed algorithm outperforms the original cyclic reduction and the structure-preserving doubling algorithm.Keywords: Fast algorithm, Cyclic reduction, Overdampedquadratic matrix equation, Structure-preserving doubling algorithm
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 13111209 New High Order Group Iterative Schemes in the Solution of Poisson Equation
Authors: Sam Teek Ling, Norhashidah Hj. Mohd. Ali
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We investigate the formulation and implementation of new explicit group iterative methods in solving the two-dimensional Poisson equation with Dirichlet boundary conditions. The methods are derived from a fourth order compact nine point finite difference discretization. The methods are compared with the existing second order standard five point formula to show the dramatic improvement in computed accuracy. Numerical experiments are presented to illustrate the effectiveness of the proposed methods.
Keywords: Explicit group iterative method, finite difference, fourth order compact, Poisson equation.
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 16591208 A Non-Standard Finite Difference Scheme for the Solution of Laplace Equation with Dirichlet Boundary Conditions
Authors: Khaled Moaddy
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In this paper, we present a fast and accurate numerical scheme for the solution of a Laplace equation with Dirichlet boundary conditions. The non-standard finite difference scheme (NSFD) is applied to construct the numerical solutions of a Laplace equation with two different Dirichlet boundary conditions. The solutions obtained using NSFD are compared with the solutions obtained using the standard finite difference scheme (SFD). The NSFD scheme is demonstrated to be reliable and efficient.
Keywords: Standard finite difference schemes, non–standard schemes, Laplace equation, Dirichlet boundary conditions.
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 6371207 Modeling the Time-Dependent Rheological Behavior of Clays Used in Fabrication of Ceramic
Authors: L. Hammadi, N. Boudjenane, R. Houdjedje, R. Reffis, M. Belhadri
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In this study, we investigated the thixotropic behavior of two clays used in fabrication of ceramic. The structural kinetic model (SKM) was used to characterize the thixotropic behavior of two different kinds of clays used in fabrication of ceramic. The SKM postulates that the change in the rheological behavior is associated with shear-induced breakdown of the internal structure of the clays. This model for the structure decay with time at constant shear rate assumes nth order kinetics for the decay of the material structure with a rate constant.Keywords: Ceramic, clays, structural kinetic model, thixotropy, viscosity.
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 12401206 The Effects of Tissue Optical Parameters and Interface Reflectivity on Light Diffusion in Biological Tissues
Authors: MA. Ansari
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In cancer progress, the optical properties of tissues like absorption and scattering coefficient change, so by these changes, we can trace the progress of cancer, even it can be applied for pre-detection of cancer. In this paper, we investigate the effects of changes of optical properties on light penetrated into tissues. The diffusion equation is widely used to simulate light propagation into biological tissues. In this study, the boundary integral method (BIM) is used to solve the diffusion equation. We illustrate that the changes of optical properties can modified the reflectance or penetrating light.Keywords: Diffusion equation, boundary element method, refractive index
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 19961205 Unique Positive Solution of Nonlinear Fractional Differential Equation Boundary Value Problem
Authors: Fengxia Zheng
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By using two new fixed point theorems for mixed monotone operators, the positive solution of nonlinear fractional differential equation boundary value problem is studied. Its existence and uniqueness is proved, and an iterative scheme is constructed to approximate it.
Keywords: Fractional differential equation, boundary value problem, positive solution, existence and uniqueness, fixed point theorem, mixed monotone operator.
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 15751204 Hyers-Ulam Stability of Functional Equationf(3x) = 4f(3x − 3) + f(3x − 6)
Authors: Soon-Mo Jung
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The functional equation f(3x) = 4f(3x-3)+f(3x- 6) will be solved and its Hyers-Ulam stability will be also investigated in the class of functions f : R → X, where X is a real Banach space.Keywords: Functional equation, Lucas sequence of the first kind, Hyers-Ulam stability.
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 13391203 Harvesting of Kinetic Energy of the Raindrops
Authors: K. C. R. Perera, B. G. Sampath, V. P. C. Dassanayake, B. M. Hapuwatte.
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This paper presents a methodology to harvest the kinetic energy of the raindrops using piezoelectric devices. In the study 1m×1m PVDF (Polyvinylidene fluoride) piezoelectric membrane, which is fixed by the four edges, is considered for the numerical simulation on deformation of the membrane due to the impact of the raindrops. Then according to the drop size of the rain, the simulation is performed classifying the rainfall types into three categories as light stratiform rain, moderate stratiform rain and heavy thundershower. The impact force of the raindrop is dependent on the terminal velocity of the raindrop, which is a function of raindrop diameter. The results were then analyzed to calculate the harvestable energy from the deformation of the piezoelectric membrane.
Keywords: Raindrop, piezoelectricity, deformation, terminal velocity.
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 65751202 Ginzburg-Landau Model : an Amplitude Evolution Equation for Shallow Wake Flows
Authors: Imad Chaddad, Andrei A. Kolyshkin
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Linear and weakly nonlinear analysis of shallow wake flows is presented in the present paper. The evolution of the most unstable linear mode is described by the complex Ginzburg-Landau equation (CGLE). The coefficients of the CGLE are calculated numerically from the solution of the corresponding linear stability problem for a one-parametric family of shallow wake flows. It is shown that the coefficients of the CGLE are not so sensitive to the variation of the base flow profile.Keywords: Ginzburg-Landau equation, shallow wake flow, weakly nonlinear theory.
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 15611201 The Finite Difference Scheme for the Suspended String Equation with the Nonlinear Damping Term
Authors: Jaipong Kasemsuwan
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A numerical solution of the initial boundary value problem of the suspended string vibrating equation with the particular nonlinear damping term based on the finite difference scheme is presented in this paper. The investigation of how the second and third power terms of the nonlinear term affect the vibration characteristic. We compare the vibration amplitude as a result of the third power nonlinear damping with the second power obtained from previous report provided that the same initial shape and initial velocities are assumed. The comparison results show that the vibration amplitude is inversely proportional to the coefficient of the damping term for the third power nonlinear damping case, while the vibration amplitude is proportional to the coefficient of the damping term in the second power nonlinear damping case.Keywords: Finite-difference method, the nonlinear damped equation, the numerical simulation, the suspended string equation
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 14361200 Significance of Splitting Method in Non-linear Grid system for the Solution of Navier-Stokes Equation
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Solution to unsteady Navier-Stokes equation by Splitting method in physical orthogonal algebraic curvilinear coordinate system, also termed 'Non-linear grid system' is presented. The linear terms in Navier-Stokes equation are solved by Crank- Nicholson method while the non-linear term is solved by the second order Adams-Bashforth method. This work is meant to bring together the advantage of Splitting method as pressure-velocity solver of higher efficiency with the advantage of consuming Non-linear grid system which produce more accurate results in relatively equal number of grid points as compared to Cartesian grid. The validation of Splitting method as a solution of Navier-Stokes equation in Nonlinear grid system is done by comparison with the benchmark results for lid driven cavity flow by Ghia and some case studies including Backward Facing Step Flow Problem.
Keywords: Navier-Stokes, 'Non-linear grid system', Splitting method.
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 15091199 Power System Security Constrained Economic Dispatch Using Real Coded Quantum Inspired Evolution Algorithm
Authors: A. K. Al-Othman, F. S. Al-Fares, K. M. EL-Nagger
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This paper presents a new optimization technique based on quantum computing principles to solve a security constrained power system economic dispatch problem (SCED). The proposed technique is a population-based algorithm, which uses some quantum computing elements in coding and evolving groups of potential solutions to reach the optimum following a partially directed random approach. The SCED problem is formulated as a constrained optimization problem in a way that insures a secure-economic system operation. Real Coded Quantum-Inspired Evolution Algorithm (RQIEA) is then applied to solve the constrained optimization formulation. Simulation results of the proposed approach are compared with those reported in literature. The outcome is very encouraging and proves that RQIEA is very applicable for solving security constrained power system economic dispatch problem (SCED).Keywords: State Estimation, Fuzzy Linear Regression, FuzzyLinear State Estimator (FLSE) and Measurements Uncertainty.
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 16971198 A Hybrid Neural Network and Gravitational Search Algorithm (HNNGSA) Method to Solve well known Wessinger's Equation
Authors: M. Ghalambaz, A.R. Noghrehabadi, M.A. Behrang, E. Assareh, A. Ghanbarzadeh, N.Hedayat
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This study presents a hybrid neural network and Gravitational Search Algorithm (HNGSA) method to solve well known Wessinger's equation. To aim this purpose, gravitational search algorithm (GSA) technique is applied to train a multi-layer perceptron neural network, which is used as approximation solution of the Wessinger's equation. A trial solution of the differential equation is written as sum of two parts. The first part satisfies the initial/ boundary conditions and does not contain any adjustable parameters and the second part which is constructed so as not to affect the initial/boundary conditions. The second part involves adjustable parameters (the weights and biases) for a multi-layer perceptron neural network. In order to demonstrate the presented method, the obtained results of the proposed method are compared with some known numerical methods. The given results show that presented method can introduce a closer form to the analytic solution than other numerical methods. Present method can be easily extended to solve a wide range of problems.
Keywords: Neural Networks, Gravitational Search Algorithm (GSR), Wessinger's Equation.
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 23801197 Performances Analysis of the Pressure and Production of an Oil Zone by Simulation of the Flow of a Fluid through the Porous Media
Authors: Makhlouf Mourad, Medkour Mihoub, Bouchher Omar, Messabih Sidi Mohamed, Benrachedi Khaled
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This work is the modeling and simulation of fluid flow (liquid) through porous media. This type of flow occurs in many situations of interest in applied sciences and engineering, fluid (oil) consists of several individual substances in pure, single-phase flow is incompressible and isothermal. The porous medium is isotropic, homogeneous optionally, with the rectangular format and the flow is two-dimensional. Modeling of hydrodynamic phenomena incorporates Darcy's law and the equation of mass conservation. Correlations are used to model the density and viscosity of the fluid. A finite volume code is used in the discretization of differential equations. The nonlinearity is treated by Newton's method with relaxation coefficient. The results of the simulation of the pressure and the mobility of liquid flowing through porous media are presented, analyzed, and illustrated.
Keywords: Darcy equation, middle porous, continuity equation, Peng Robinson equation, mobility.
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 7601196 Fuzzy Power Controller Design for Purdue University Research Reactor-1
Authors: Oktavian Muhammad Rizki, Appiah Rita, Lastres Oscar, Miller True, Chapman Alec, Tsoukalas Lefteri H.
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The Purdue University Research Reactor-1 (PUR-1) is a 10 kWth pool-type research reactor located at Purdue University’s West Lafayette campus. The reactor was recently upgraded to use entirely digital instrumentation and control systems. However, currently, there is no automated control system to regulate the power in the reactor. We propose a fuzzy logic controller as a form of digital twin to complement the existing digital instrumentation system to monitor and stabilize power control using existing experimental data. This work assesses the feasibility of a power controller based on a Fuzzy Rule-Based System (FRBS) by modelling and simulation with a MATLAB algorithm. The controller uses power error and reactor period as inputs and generates reactivity insertion as output. The reactivity insertion is then converted to control rod height using a logistic function based on information from the recorded experimental reactor control rod data. To test the capability of the proposed fuzzy controller, a point-kinetic reactor model is utilized based on the actual PUR-1 operation conditions and a Monte Carlo N-Particle simulation result of the core to numerically compute the neutronics parameters of reactor behavior. The Point Kinetic Equation (PKE) was employed to model dynamic characteristics of the research reactor since it explains the interactions between the spatial and time varying input and output variables efficiently. The controller is demonstrated computationally using various cases: startup, power maneuver, and shutdown. From the test results, it can be proved that the implemented fuzzy controller can satisfactorily regulate the reactor power to follow demand power without compromising nuclear safety measures.
Keywords: Fuzzy logic controller, power controller, reactivity, research reactor.
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 3831195 Static/kinetic Friction Behaviour of a Clutch Facing Material: Effects of Temperature and Pressure
Authors: A. Chaikittiratana, S. Koetniyom, S. Lakkam
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The feasibility of applying a simple and cost effective sliding friction testing apparatus to study the friction behaviour of a clutch facing material, effected by the variation of temperature and contact pressure, was investigated. It was found that the method used in this work was able to give a convenient and cost effective measurement of friction coefficients and their transitions of a clutch facing material. The obtained results will be useful for the development process of new facing materials.
Keywords: Static/kinetic friction, sliding friction testing apparatus, contact pressure and temperature dependent of friction coefficients.
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 43391194 The Applications of Quantum Mechanics Simulation for Solvent Selection in Chemicals Separation
Authors: Attapong T., Hong-Ming Ku, Nakarin M., Narin L., Alisa L, Jirut W.
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The quantum mechanics simulation was applied for calculating the interaction force between 2 molecules based on atomic level. For the simple extractive distillation system, it is ternary components consisting of 2 closed boiling point components (A,lower boiling point and B, higher boiling point) and solvent (S). The quantum mechanics simulation was used to calculate the intermolecular force (interaction force) between the closed boiling point components and solvents consisting of intermolecular between A-S and B-S. The requirement of the promising solvent for extractive distillation is that solvent (S) has to form stronger intermolecular force with only one component than the other component (A or B). In this study, the systems of aromatic-aromatic, aromatic-cycloparaffin, and paraffindiolefin systems were selected as the demonstration for solvent selection. This study defined new term using for screening the solvents called relative interaction force which is calculated from the quantum mechanics simulation. The results showed that relative interaction force gave the good agreement with the literature data (relative volatilities from the experiment). The reasons are discussed. Finally, this study suggests that quantum mechanics results can improve the relative volatility estimation for screening the solvents leading to reduce time and money consumingKeywords: Extractive distillation, Interaction force, Quamtum mechanic, Relative volatility, Solvent extraction.
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 15781193 Kinetic Modeling of the Fischer-Tropsch Reactions and Modeling Steady State Heterogeneous Reactor
Authors: M. Ahmadi Marvast, M. Sohrabi, H. Ganji
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The rate of production of main products of the Fischer-Tropsch reactions over Fe/HZSM5 bifunctional catalyst in a fixed bed reactor is investigated at a broad range of temperature, pressure, space velocity, H2/CO feed molar ratio and CO2, CH4 and water flow rates. Model discrimination and parameter estimation were performed according to the integral method of kinetic analysis. Due to lack of mechanism development for Fisher – Tropsch Synthesis on bifunctional catalysts, 26 different models were tested and the best model is selected. Comprehensive one and two dimensional heterogeneous reactor models are developed to simulate the performance of fixed-bed Fischer – Tropsch reactors. To reduce computational time for optimization purposes, an Artificial Feed Forward Neural Network (AFFNN) has been used to describe intra particle mass and heat transfer diffusion in the catalyst pellet. It is seen that products' reaction rates have direct relation with H2 partial pressure and reverse relation with CO partial pressure. The results show that the hybrid model has good agreement with rigorous mechanistic model, favoring that the hybrid model is about 25-30 times faster.
Keywords: Fischer-Tropsch, heterogeneous modeling, kinetic study.
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 28061192 Septic B-Spline Collocation Method for Numerical Solution of the Kuramoto-Sivashinsky Equation
Authors: M. Zarebnia, R. Parvaz
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In this paper the Kuramoto-Sivashinsky equation is solved numerically by collocation method. The solution is approximated as a linear combination of septic B-spline functions. Applying the Von-Neumann stability analysis technique, we show that the method is unconditionally stable. The method is applied on some test examples, and the numerical results have been compared with the exact solutions. The global relative error and L∞ in the solutions show the efficiency of the method computationally.
Keywords: Kuramoto-Sivashinsky equation, Septic B-spline, Collocation method, Finite difference.
Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 2045