Search results for: Diffusion equation

Authors: A.Tajaddini

Abstract:

In this paper, two matrix iterative methods are presented to solve the matrix equation A1X1B1 + A2X2B2 + ... + AlXlBl = C the minimum residual problem l i=1 AiXiBi−CF = minXi∈BRni×ni l i=1 AiXiBi−CF and the matrix nearness problem [X1, X2, ..., Xl] = min[X1,X2,...,Xl]∈SE [X1,X2, ...,Xl] − [X1, X2, ..., Xl]F , where BRni×ni is the set of bisymmetric matrices, and SE is the solution set of above matrix equation or minimum residual problem. These matrix iterative methods have faster convergence rate and higher accuracy than former methods. Paige’s algorithms are used as the frame method for deriving these matrix iterative methods. The numerical example is used to illustrate the efficiency of these new methods.

Keywords: Bisymmetric matrices, Paige’s algorithms, Least square.

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Authors: Kaoutar Lamrini Uahabi, Mohamed Atounti

Abstract:

In the present work, we consider one category of curves denoted by L(p, k, r, n). These curves are continuous arcs which are trajectories of roots of the trinomial equation zn = αzk + (1 − α), where z is a complex number, n and k are two integers such that 1 ≤ k ≤ n − 1 and α is a real parameter greater than 1. Denoting by L the union of all trinomial curves L(p, k, r, n) and using the box counting dimension as fractal dimension, we will prove that the dimension of L is equal to 3/2.

Keywords: Feasible angles, fractal dimension, Minkowski sausage, trinomial curves, trinomial equation.

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Authors: Fatemeh Panjeh Ali Beik

Abstract:

In the present work, we propose a new method for solving the matrix equation AXB=F . The new method can be considered as a generalized form of the well-known global full orthogonalization method (Gl-FOM) for solving multiple linear systems. Hence, the method will be called extended Gl-FOM (EGl- FOM). For implementing EGl-FOM, generalized forms of block Krylov subspace and global Arnoldi process are presented. Finally, some numerical experiments are given to illustrate the efficiency of our new method.

Keywords: Matrix equations, Iterative methods, Block Krylovsubspace methods.

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Authors: Marziyeh Halimi, Roushanak Lotfikar, Simin Mansouri Borojeni

Abstract:

In this paper we considered the Neumann problem for the fourth order differential equation. First we define the weighted Sobolev space 2 Wα and generalized solution for this equation. Then we consider the existence and uniqueness of the generalized solution, as well as give the description of the spectrum and of the domain of definition of the corresponding operator.

Keywords: Neumann problem, weighted Sobolev spaces, generalized solution, spectrum of linear operators.2000 mathematic subject classification: 34A05, 34A30.

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Authors: H. Taheri Shahraiyni, B. Ataie Ashtiani

Abstract:

Flow movement in unsaturated soil can be expressed by a partial differential equation, named Richards equation. The objective of this study is the finding of an appropriate implicit numerical solution for head based Richards equation. Some of the well known finite difference schemes (fully implicit, Crank Nicolson and Runge-Kutta) have been utilized in this study. In addition, the effects of different approximations of moisture capacity function, convergence criteria and time stepping methods were evaluated. Two different infiltration problems were solved to investigate the performance of different schemes. These problems include of vertical water flow in a wet and very dry soils. The numerical solutions of two problems were compared using four evaluation criteria and the results of comparisons showed that fully implicit scheme is better than the other schemes. In addition, utilizing of standard chord slope method for approximation of moisture capacity function, automatic time stepping method and difference between two successive iterations as convergence criterion in the fully implicit scheme can lead to better and more reliable results for simulation of fluid movement in different unsaturated soils.

Keywords: Finite Difference methods, Richards equation, fullyimplicit, Crank-Nicolson, Runge-Kutta.

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Authors: Z. El Felsoufi, L. Azrar

Abstract:

This paper studies a mathematical model based on the integral equations for dynamic analyzes numerical investigations of a non-uniform or multi-material composite beam. The beam is subjected to a sub-tangential follower force and elastic foundation. The boundary conditions are represented by generalized parameterized fixations by the linear and rotary springs. A mathematical formula based on Euler-Bernoulli beam theory is presented for beams with variable cross-sections. The non-uniform section introduces non-uniformity in the rigidity and inertia of beams and consequently, more complicated equilibrium who governs the equation. Using the boundary element method and radial basis functions, the equation of motion is reduced to an algebro-differential system related to internal and boundary unknowns. A generalized formula for the deflection, the slope, the moment and the shear force are presented. The free vibration of non-uniform loaded beams is formulated in a compact matrix form and all needed matrices are explicitly given. The dynamic stability analysis of slender beam is illustrated numerically based on the coalescence criterion. A realistic case related to an industrial chimney is investigated.

Keywords: Chimney, BEM and integral equation formulation, non uniform cross section, vibration and Flutter.

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Authors: Mykola S. Shestavin

Abstract:

A strategy for the creation of a Virtual Interactive Platform (or Networking Platform) to combine the four web-baseness of expert systems on the transfer and diffusion of low-carbon technologies. It used the concept of “Open Innovation” and “Triple Helix” with regard to theories of “Green Growth” and “Carbon Footprint”. Interpreters expert systems operate on the basis of models of the “Predator-Prey” for the process of transfer and diffusion of technologies, taking into account the features caused by the need to mitigate the effects of climate change.

Keywords: Climate Change, Expert Systems, Low-Carbon Technology, Open Innovation, Virtual Interactive Platform.

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Authors: Zhanli Zhang, Wei Chen, Xin Jiang, Lili Ma, Shaoting Tang, Zhiming Zheng

Abstract:

A new class of percolation model in complex networks, in which nodes are characterized by hidden variables reflecting the properties of nodes and the occupied probability of each link is determined by the hidden variables of the end nodes, is studied in this paper. By the mean field theory, the analytical expressions for the phase of percolation transition is deduced. It is determined by the distribution of the hidden variables for the nodes and the occupied probability between pairs of them. Moreover, the analytical expressions obtained are checked by means of numerical simulations on a particular model. Besides, the general model can be applied to describe and control practical diffusion models, such as disease diffusion model, scientists cooperation networks, and so on.

Keywords: complex networks, percolation transition, hidden variable, occupied probability.

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Authors: Li Xiguang

Abstract:

In this paper, by constructing a special non-empty closed convex set and utilizing M¨onch fixed point theory, we investigate the existence of solution for a class of fourth-order singular differential equation in Banach space, which improved and generalized the result of related paper.

Keywords: Banach space, cone, fixed point index, singular differential equation.

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Authors: Changqiao Wu, Guoqing Ding, Xin Chen

Abstract:

In this paper, ways of modeling dynamic measurement systems are discussed. Specially, for linear system with single-input single-output, it could be modeled with shallow neural network. Then, gradient based optimization algorithms are used for searching the proper coefficients. Besides, method with normal equation and second order gradient descent are proposed to accelerate the modeling process, and ways of better gradient estimation are discussed. It shows that the mathematical essence of the learning objective is maximum likelihood with noises under Gaussian distribution. For conventional gradient descent, the mini-batch learning and gradient with momentum contribute to faster convergence and enhance model ability. Lastly, experimental results proved the effectiveness of second order gradient descent algorithm, and indicated that optimization with normal equation was the most suitable for linear dynamic models.

Keywords: Dynamic system modeling, neural network, normal equation, second order gradient descent.

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Authors: Promise A. Azor, Avievie Igodo, Esabai M. Ase

Abstract:

The paper merged the return of premium clause and voluntary contributions to investigate retirees’ investment plan in a defined contributory (DC) pension scheme with a portfolio comprising of a risk-free asset and a risky asset whose price process is described by geometric Brownian motion (GBM). The paper considers additional voluntary contributions paid by members, charge on balance by pension fund administrators and the mortality risk of members of the scheme during the accumulation period by introducing return of premium clause. To achieve this, the Weilbull mortality force function is used to establish the mortality rate of members during accumulation phase. Furthermore, an optimization problem from the Hamilton Jacobi Bellman (HJB) equation is obtained using dynamic programming approach. Also, the Legendre transformation method is used to transform the HJB equation which is a nonlinear partial differential equation to a linear partial differential equation and solves the resultant equation for the value function and the optimal distribution plan under logarithm utility function. Finally, numerical simulations of the impact of some important parameters on the optimal distribution plan were obtained and it was observed that the optimal distribution plan is inversely proportional to the initial fund size, predetermined interest rate, additional voluntary contributions, charge on balance and instantaneous volatility.

Keywords: Legendre transform, logarithm utility, optimal distribution plan, return clause of premium, charge on balance, Weibull mortality function.

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Authors: M. W. Lau, C. O. Ng

Abstract:

This is a study on numerical simulation of the convection-diffusion transport of a chemical species in steady flow through a small-diameter tube, which is lined with a very thin layer made up of retentive and absorptive materials. The species may be subject to a first-order kinetic reversible phase exchange with the wall material and irreversible absorption into the tube wall. Owing to the velocity shear across the tube section, the chemical species may spread out axially along the tube at a rate much larger than that given by the molecular diffusion; this process is known as dispersion. While the long-time dispersion behavior, well described by the Taylor model, has been extensively studied in the literature, the early development of the dispersion process is by contrast much less investigated. By early development, that means a span of time, after the release of the chemical into the flow, that is shorter than or comparable to the diffusion time scale across the tube section. To understand the early development of the dispersion, the governing equations along with the reactive boundary conditions are solved numerically using the Flux Corrected Transport Algorithm (FCTA). The computation has enabled us to investigate the combined effects on the early development of the dispersion coefficient due to the reversible and irreversible wall reactions. One of the results is shown that the dispersion coefficient may approach its steady-state limit in a short time under the following conditions: (i) a high value of Damkohler number (say Da ≥ 10); (ii) a small but non-zero value of absorption rate (say Γ* ≤ 0.5).

Keywords: Dispersion coefficient, early development of dispersion, FCTA, wall reactions.

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Authors: Nilar Win Kyaw

Abstract:

In cryptography, confusion and diffusion are very important to get confidentiality and privacy of message in block ciphers and stream ciphers. There are two types of network to provide confusion and diffusion properties of message in block ciphers. They are Substitution- Permutation network (S-P network), and Feistel network. NLFS (Non-Linear feedback stream cipher) is a fast and secure stream cipher for software application. NLFS have two modes basic mode that is synchronous mode and self synchronous mode. Real random numbers are non-deterministic. R-box (random box) based on the dynamic properties and it performs the stochastic transformation of data that can be used effectively meet the challenges of information is protected from international destructive impacts. In this paper, a new implementation of stochastic transformation will be proposed.

Keywords: S-P network, Feistel network, R-block, stochastic transformation

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Authors: Saad S. Alrwashdeh, Henning Markötter, Handri Ammari, Jan Haußmann, Tobias Arlt, Joachim Scholta, Ingo Manke

Abstract:

In this investigation, synchrotron X-ray imaging is used to study water transport inside polymer electrolyte membrane fuel cells. Two measurement techniques are used, namely in-situ radiography and quasi-in-situ tomography combining together in order to reveal the relationship between the structures of the microporous layers (MPLs) and the gas diffusion layers (GDLs), the operation temperature and the water flow. The developed cell is equipped with a thick GDL and a high back pressure MPL. It is found that these modifications strongly influence the overall water transport in the whole adjacent GDM.

Keywords: Polymer electrolyte membrane fuel cell, microporous layer, water transport, radiography, tomography.

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Authors: Mayar A. Omar, Ismail Gomaa, Heba Badawy, Hosam Moubarak

Abstract:

Enterprise resource planning (ERP) is an integrated system that helps companies in managing their resources. There are two types of ERP systems, the traditional ERP systems, and the cloud ERP systems. Cloud ERP systems were introduced after the development of cloud computing technology. This research aims to identify the factors that affect the adoption of cloud ERP in Egyptian companies. Moreover, the aim of our study is to provide guidance to Egyptian companies in the cloud ERP adoption decision and to participate in increasing the number of the cloud ERP studies that are conducted in the Middle East and in developing countries. There are many factors influencing the adoption of cloud ERP in Egyptian organizations which are discussed and explained in the research. Those factors are examined through combining the Diffusion of Innovation theory (DOI) and technology-organization-environment framework (TOE). Data were collected through a survey that was developed using constructs from the existing studies of cloud computing and cloud ERP technologies and was then modified to fit our research. The analysis of the data was based on Structural Equation Modeling (SEM) using Smart PLS software that was used for the empirical analysis of the research model.

Keywords: cloud computing, cloud ERP systems, DOI, Egypt, SEM, TOE

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Authors: M.Eskandari-Ghadi, M.Mahmoodian

Abstract:

In this article an isotropic linear elastic half-space with a cylindrical cavity of finite length is considered to be under the effect of a ring shape time-harmonic torsion force applied at an arbitrary depth on the surface of the cavity. The equation of equilibrium has been written in a cylindrical coordinate system. By means of Fourier cosine integral transform, the non-zero displacement component is obtained in the transformed domain. With the aid of the inversion theorem of the Fourier cosine integral transform, the displacement is obtained in the real domain. With the aid of boundary conditions, the involved boundary value problem for the fundamental solution is reduced to a generalized Cauchy singular integral equation. Integral representation of the stress and displacement are obtained, and it is shown that their degenerated form to the static problem coincides with existing solutions in the literature.

Keywords: Cosine transform, Half space, Isotropic, Singular integral equation, Torsion

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Authors: N. M. A. Nik Long, Z. K. Eshkuvatov, M. Yaghobifar, M. Hasan

Abstract:

In this paper the exact solution of infinite boundary integral equation (IBIE) of the second kind with degenerate kernel is presented. Moreover Galerkin method with Laguerre polynomial is applied to get the approximate solution of IBIE. Numerical examples are given to show the validity of the method presented.

Keywords: Approximation, Galerkin method, Integral equations, Laguerre polynomial.

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Authors: Anuruddha Jayasuriya, Thanakorn Pheeraphan

Abstract:

In this paper, a review of different mathematical models which can be used as prediction tools to assess the time to crack reinforced concrete (RC) due to corrosion is investigated. This investigation leads to an experimental study to validate a selected prediction model. Most of these mathematical models depend upon the mechanical behaviors, chemical behaviors, electrochemical behaviors or geometric aspects of the RC members during a corrosion process. The experimental program is designed to verify the accuracy of a well-selected mathematical model from a rigorous literature study. Fundamentally, the experimental program exemplifies both one-dimensional chloride diffusion using RC squared slab elements of 500 mm by 500 mm and two-dimensional chloride diffusion using RC squared column elements of 225 mm by 225 mm by 500 mm. Each set consists of three water-to-cement ratios (w/c); 0.4, 0.5, 0.6 and two cover depths; 25 mm and 50 mm. 12 mm bars are used for column elements and 16 mm bars are used for slab elements. All the samples are subjected to accelerated chloride corrosion in a chloride bath of 5% (w/w) sodium chloride (NaCl) solution. Based on a pre-screening of different models, it is clear that the well-selected mathematical model had included mechanical properties, chemical and electrochemical properties, nature of corrosion whether it is accelerated or natural, and the amount of porous area that rust products can accommodate before exerting expansive pressure on the surrounding concrete. The experimental results have shown that the selected model for both one-dimensional and two-dimensional chloride diffusion had ±20% and ±10% respective accuracies compared to the experimental output. The half-cell potential readings are also used to see the corrosion probability, and experimental results have shown that the mass loss is proportional to the negative half-cell potential readings that are obtained. Additionally, a statistical analysis is carried out in order to determine the most influential factor that affects the time to corrode the reinforcement in the concrete due to chloride diffusion. The factors considered for this analysis are w/c, bar diameter, and cover depth. The analysis is accomplished by using Minitab statistical software, and it showed that cover depth is the significant effect on the time to crack the concrete from chloride induced corrosion than other factors considered. Thus, the time predictions can be illustrated through the selected mathematical model as it covers a wide range of factors affecting the corrosion process, and it can be used to predetermine the durability concern of RC structures that are vulnerable to chloride exposure. And eventually, it is further concluded that cover thickness plays a vital role in durability in terms of chloride diffusion.

Keywords: Accelerated corrosion, chloride diffusion, corrosion cracks, passivation layer, reinforcement corrosion.

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Authors: Hsuan-Ku Liu

Abstract:

In this paper, the American exchange option (AEO) valuation problem is modelled as a free boundary problem. The critical stock price for an AEO is satisfied an integral equation implicitly. When the remaining time is large enough, an asymptotic formula is provided for pricing an AEO. The numerical results reveal that our asymptotic pricing formula is robust and accurate for the long-term AEO.

Keywords: Integral equation, asymptotic solution, free boundary problem, American exchange option.

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Authors: Katsunori Miura, Kiyoshi Akama, Hiroshi Mabuchi

Abstract:

In the Equivalent Transformation (ET) computation model, a program is constructed by the successive accumulation of ET rules. A method by meta-computation by which a correct ET rule is generated has been proposed. Although the method covers a broad range in the generation of ET rules, all important ET rules are not necessarily generated. Generation of more ET rules can be achieved by supplementing generation methods which are specialized for important ET rules. A Specialization-by-Equation (Speq) rule is one of those important rules. A Speq rule describes a procedure in which two variables included in an atom conjunction are equalized due to predicate constraints. In this paper, we propose an algorithm that systematically and recursively generate Speq rules and discuss its effectiveness in the synthesis of ET programs. A Speq rule is generated based on proof of a logical formula consisting of given atom set and dis-equality. The proof is carried out by utilizing some ET rules and the ultimately obtained rules in generating Speq rules.

Keywords: Equivalent transformation, ET rule, Equation of two variables, Rule generation, Specialization-by-Equation rule

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Authors: M. Dachyar, Fatkhurrohman

Abstract:

Innovation is being view from four areas of innovation, product, service, technology, and marketing. Whereas customer loyalty is composed of customer expectation, perceived quality, perceived value, corporate image, customer satisfaction, customer trust/confidence, customer commitment, customer complaint, and customer loyalty. This study aimed to investigate the influence of innovation factors to customer loyalty to GSM in the telecom companies where use of products and services. Structural Equation Modeling (SEM) using to analyze innovation factors. It was found the factor of innovation have significant influence on customer loyalty.

Keywords: Innovation, telecommunication, customer loyalty, SEM

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Authors: Saidu Ibrahim, Winston M. W. Shakantu

Abstract:

The problem of construction material waste remains unresolved, as a significant percentage of the materials delivered to some project sites end up as waste which might result in additional project cost. Cost overrun is a problem which affects 90% of the completed projects in the world. The argument on how to eliminate it has been on-going for the past 70 years, but there is neither substantial improvement nor significant solution for mitigating its detrimental effects. Research evidence has proposed various construction cost overruns and material-waste management approaches; nonetheless, these studies failed to give a clear indication on the framework and the equation for managing construction material waste and cost overruns. Hence, this research aims to develop a conceptual framework and a mathematical equation for managing material waste and cost overrun in the construction industry. The paper adopts the desktop methodological approach. This involves comparing the causes of material waste and those of cost overruns from the literature to determine the possible relationship. The review revealed a relationship between material waste and cost overrun that; increase in material waste would result to a corresponding increase in the amount of cost overrun at both the pre-contract and the post contract stages of a project. It was found from the equation that achieving an effective construction material waste management must ensure a “Good Quality-of-Planning, Estimating, and Design Management” and a “Good Quality- of-Construction, Procurement and Site Management”; a decrease in “Design Complexity” which would reduce “Material Waste” and subsequently reduce the amount of cost overrun by 86.74%. The conceptual framework and the mathematical equation developed in this study are recommended to the professionals of the construction industry.

Keywords: Conceptual framework, cost overrun, material waste, project stags.

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Authors: Leila Motamed-Jahromi, Mohsen Hatami, Alireza Keshavarz

Abstract:

This research aims at obtaining the equations of pulse propagation in nonlinear plasmonic waveguides created with As₂S₃ chalcogenide materials. Via utilizing Helmholtz equation and first-order perturbation theory, two components of electric field are determined within frequency domain. Afterwards, the equations are formulated in time domain. The obtained equations include two coupled differential equations that considers nonlinear dispersion.

Keywords: Nonlinear optics, propagation equation, plasmonic waveguide.

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Authors: S. Homrossukon, D. Aromstain

Abstract:

The simple methods used to plan and measure non patterned production system are developed from the basic definition of working efficiency. Processing time is assigned as the variable and used to write the equation of production efficiency. Consequently, such equation is extensively used to develop the planning method for production of interest using one-dimensional stock cutting problem. The application of the developed method shows that production efficiency and production planning can be determined effectively.

Keywords: Production Planning, Parallel Machine, Production Measurement, Cutting and Packing.

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Authors: Muhibul Haque Bhuyan, Quazi D. M. Khosru

Abstract:

Carrier scatterings in the inversion channel of MOSFET dominates the carrier mobility and hence drain current. This paper presents an analytical model of the subthreshold drain current incorporating the effective electron mobility model of the pocket implanted nano scale n-MOSFET. The model is developed by assuming two linear pocket profiles at the source and drain edges at the surface and by using the conventional drift-diffusion equation. Effective electron mobility model includes three scattering mechanisms, such as, Coulomb, phonon and surface roughness scatterings as well as ballistic phenomena in the pocket implanted n-MOSFET. The model is simulated for various pocket profile and device parameters as well as for various bias conditions. Simulation results show that the subthreshold drain current data matches the experimental data already published in the literature.

Keywords: Linear Pocket Profile, Pocket Implanted n-MOSFET, Subthreshold Drain Current and Effective Mobility Model.

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Authors: Shiping Zhou, Minggen Cui

Abstract:

This paper investigates the inverse problem of determining the unknown time-dependent leading coefficient in the parabolic equation using the usual conditions of the direct problem and an additional condition. An algorithm is developed for solving numerically the inverse problem using the technique of space decomposition in a reproducing kernel space. The leading coefficients can be solved by a lower triangular linear system. Numerical experiments are presented to show the efficiency of the proposed methods.

Keywords: parabolic equations, coefficient inverse problem, reproducing kernel.

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Authors: Debabrata Pradhan, Dong J. Kim, Jong G. Ahn, Seoung W. Lee

Abstract:

Spent petroleum catalyst from Korean petrochemical industry contains trace amount of metals such as Ni, V and Mo. Therefore an attempt was made to recover those trace metal using bioleaching process. Different leaching parameters such as Fe(II) concentration, pulp density, pH, temperature and particle size of spent catalyst particle were studied to evaluate their effects on the leaching efficiency. All the three metal ions like Ni, V and Mo followed dual kinetics, i.e., initial faster followed by slower rate. The percentage of leaching efficiency of Ni and V were higher than Mo. The leaching process followed a diffusion controlled model and the product layer was observed to be impervious due to formation of ammonium jarosite (NH4)Fe3(SO4)2(OH)6. In addition, the lower leaching efficiency of Mo was observed due to a hydrophobic coating of elemental sulfur over Mo matrix in the spent catalyst.

Keywords: Bioleaching, diffusion control, shrinking core, spentpetroleum catalyst.

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Authors: Varun Joshi, Manish K. Rathod

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The latent heat thermal energy storage system is a thrust area of research due to exuberant thermal energy storage potential. The thermal performance of PCM is significantly augmented by installation of the high thermal conductivity fins. The objective of the present study is to obtain optimum size and location of the fins to enhance diffusion heat transfer without altering overall melting time. Hence, the constructal theory is employed to eliminate, resize, and re-position the fins. A numerical code based on conjugate heat transfer coupled enthalpy porosity approached is developed to solve Navier-Stoke and energy equation.The numerical results show that the constructal fin design has enhanced the thermal performance along with the increase in the overall volume of PCM when compared to conventional. The overall volume of PCM is found to be increased by half of total of volume of fins. The elimination and repositioning the fins at high temperature gradient from low temperature gradient is found to be vital.

Keywords: Constructal theory, enthalpy porosity approach, phase change materials, fins.

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Authors: Nouri Sabrina, Benzeghiba Mohamed, Ghezal Abderrahmane

Abstract:

Numerical parametric study is conducted to study the effects of ampoule rotation on the flows and the dopant segregation in vertical bridgman (vb) crystal growth. Calculations were performed in unsteady state. The extended darcy model, which includes the time derivative and coriolis terms, has been employed in the momentum equation. It’s found that the convection, and dopant segregation can be affected significantly by ampoule rotation, and the effect is similar to that by an axial magnetic field. Ampoule rotation decreases the intensity of convection and stretches the flow cell axially. When the convection is weak, the flow can be suppressed almost completely by moderate ampoule rotation and the dopant segregation becomes diffusion-controlled. For stronger convection, the elongated flow cell by ampoule rotation may bring dopant mixing into the bulk melt reducing axial segregation at the early stage of the growth. However, if the cellular flow cannot be suppressed completely, ampoule rotation may induce larger radial segregation due to poor mixing.

Keywords: Numerical Simulation, Heat and mass transfer, vertical solidification, chemical segregation.

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Authors: Alexander Breitholz, Wolfgang Arlt, Ki-Pung Yoo

Abstract:

Group contribution based models are widely used in industrial applications for its convenience and flexibility. Although a number of group contribution models have been proposed, there were certain limitations inherent to those models. Models based on group contribution excess Gibbs free energy are limited to low pressures and models based on equation of state (EOS) cannot properly describe highly nonideal mixtures including acids without introducing additional modification such as chemical theory. In the present study new a new approach derived from quantum chemistry have been used to calculate necessary EOS group interaction parameters. The COSMO-RS method, based on quantum mechanics, provides a reliable tool for fluid phase thermodynamics. Benefits of the group contribution EOS are the consistent extension to hydrogen-bonded mixtures and the capability to predict polymer-solvent equilibria up to high pressures. The authors are confident that with a sufficient parameter matrix the performance of the lattice EOS can be improved significantly.

Keywords: COSMO-RS, Equation of State, Group contribution, Lattice Fluid, Phase equilibria.

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