Search results for: diffusion process

Authors: Christina Jery, R. K. Anjana, D. N. Arnepalli, R. Sobha

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Modern landfills employ a composite liner consisting of a geomembrane overlying a compacted clay liner (CCL) or a geosynthetic clay liner (GCL) as a barrier system. The primary function of a barrier system is to control the contaminant transport from the leachate (dissolved phase) and landfill gas (vapour phase) out of the landfill thereby minimizing the environmental impact. This study is undertaken to investigate the diffusive migration of VOCs through composite liners. VOCs are known hazardous air pollutants were often existing in both the vapour phase and dissolved phase. These compounds are known to diffuse readily through the polymeric geomembranes. The objective of the research is to develop a comprehensive data set of diffusive parameters involved in the diffusion of VOCs in the composite liner (1.5 mm HDPE geomembrane overlying a 30mm compacted clay layer). For this purpose, the study aims to develop a new experimental setup for determining the diffusion characteristics. The key parameters of diffusion (partitioning, diffusion and permeation coefficients) are examined. The diffusion tests are carried out both in aqueous and vapor phase. Finally, an attempt is also made to study the effect of low temperature on the diffusion characteristics.

Keywords: diffusion, sorption, organic compounds, composite liners, geomembrane

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Authors: Aptullah Karakas, Murat Baydogan

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Hot-dip aluminizing (HDA) is one of the several aluminizing methods to form a wear-, corrosion- and oxidation-resistant aluminide layers on the surface. In this method, the substrate is dipped into a molten aluminum bath, hold in the bath for several minutes, and cooled down to the room temperature in air. A subsequent annealing after the HDA process is generally performed. The main advantage of HDA is its very low investment cost in comparison with other aluminizing methods such as chemical vapor deposition (CVD), pack aluminizing and metalizing. In the HDA process, Al or Al-Si molten baths are mostly used. However, in this study, three different Al alloys such as Al4043 (Al-Mg), Al5356 (Al-Si) and Al7020 (Al-Zn) were used as the molten bath in order to see their effects on morphological and mechanical properties of the resulting aluminide layers. AISI 4140 low alloyed steel was used as the substrate. Parameters of the HDA process were bath composition, bath temperature, and dipping time. These parameters were considered within a Taguchi L9 orthogonal array. After the HDA process and subsequent diffusion annealing, coating thickness measurement, microstructural analysis and hardness measurement of the aluminide layers were conducted. The optimum process parameters were evaluated according to coating morphology, such as cracks, Kirkendall porosity and hardness of the coatings. According to the results, smooth and clean aluminide layer with less Kirkendall porosity and cracks were observed on the sample, which was aluminized in the molten Al7020 bath at 700 C for 10 minutes and subsequently diffusion annealed at 750 C. Hardness of the aluminide layer was in between 1100-1300 HV and the coating thickness was approximately 400 µm. The results were promising such that a hard and thick aluminide layer with less Kirkendall porosity and cracks could be formed. It is, therefore, concluded that Al7020 bath may be used in the HDA process of AISI 4140 steel substrate.

Keywords: hot-dip aluminizing, microstructure, hardness measurement, diffusion annealing

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Authors: Yildiray Keskin, Omer Acan, Murat Akkus

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In this paper, the solution of fractional diffusion equations is presented by means of the reduced differential transform method. Fractional partial differential equations have special importance in engineering and sciences. Application of reduced differential transform method to this problem shows the rapid convergence of the sequence constructed by this method to the exact solution. The numerical results show that the approach is easy to implement and accurate when applied to fractional diffusion equations. The method introduces a promising tool for solving many fractional partial differential equations.

Keywords: fractional diffusion equations, Caputo fractional derivative, reduced differential transform method, partial

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Authors: A. M. Tahsini

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Computational study of two dimensional supersonic reacting hydrogen-air flows is performed to investigate the nitrogen effects on ignition delay time for premixed and diffusion flames. Chemical reaction is treated using detail kinetics and the advection upstream splitting method is used to calculate the numerical inviscid fluxes. The results show that only in the stoichiometric condition for both premixed and diffusion flames, there is monotone dependency of the ignition delay time to the nitrogen addition. In other situations, the optimal condition from ignition viewpoint should be found using numerical investigations.

Keywords: diffusion flame, ignition delay time, mixing layer, numerical simulation, premixed flame, supersonic flow

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Authors: M. A. Khanday, Aasma Rafiq, Khalid Nazir

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This paper is an attempt to establish the mathematical models to understand the distribution of drug administration in the human body through oral and intravenous routes. Three models were formulated based on diffusion process using Fick’s principle and the law of mass action. The rate constants governing the law of mass action were used on the basis of the drug efficacy at different interfaces. The Laplace transform and eigenvalue methods were used to obtain the solution of the ordinary differential equations concerning the rate of change of concentration in different compartments viz. blood and tissue medium. The drug concentration in the different compartments has been computed using numerical parameters. The results illustrate the variation of drug concentration with respect to time using MATLAB software. It has been observed from the results that the drug concentration decreases in the first compartment and gradually increases in other subsequent compartments.

Keywords: Laplace transform, diffusion, eigenvalue method, mathematical model

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Authors: Martina Manenova, Lukas Cirus

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This article introduces research focused on elementary school teachers’ approach to innovations in ICT. The diffusion of innovations theory, which was written by E. M. Rogers, captures the processes of innovation adoption. The research method derived from this theory and the Rogers’ questionnaire focused on the diffusion of innovations was used as the basic research method. The research sample consisted of elementary school teachers. The comparison of results with the Rogers’ results shows that among the teachers in the research sample the so-called early majority, as well as the overall division of the data, was rather central (early adopter, early majority, and later majority). The teachers very rarely appeared on the edge positions (innovator, laggard). The obtained results can be applied to teaching practice and used especially in the implementation of new technologies and techniques into the educational process.

Keywords: innovation, diffusion of innovation, information and communication technology, teachers

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Authors: Kaouka Alaeddine, K. Benarous

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This study aims to obtain a surface of pure titanium and titanium alloy Ti-64Al with high performance by the diffusion process. Two agents metal alloy have been used in this treatment, niobium (Nb) and molybdenum (Mo), spread on elemental titanium and Ti-64Al alloy. Nb and Mo are used as powder form to increase the contact surface and to improve the distribution. Both Mo and Nb are distributed on samples of Ti and Ti-64Al at 1100 °C and 1200 °C for 3 h. They were performed to effect different experiments objectives. This work was achieved to improve some properties and microstructure of Ti and Ti-64Al surface, using optical microscopy and SEM and study some mechanical properties. The effects of temperature and the powder contents on the microstructure of Ti and Ti-64Al alloy, different phases and hardness value of Ti and Ti-64Al alloy were determined. Experimental results indicate that increasing the powder contents and/or the temperature, the α + β phases change to the equiaxed β lamellar structure. In particular, experiments in 1200 °C were created by diffusion α + β phases both equiaxed β phase laminar and α + β phase, thus meeting the objectives were established in the work. In addition, simulation results are used for comparison with the experimental results by DICTRA software.

Keywords: diffusion, powder metallurgy, titanium alloy, molybdenum, niobium

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Authors: Ali Safdari-Vaighani

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Pricing financial contracts on several underlying assets received more and more interest as a demand for complex derivatives. The option pricing under asset price involving jump diffusion processes leads to the partial integral differential equation (PIDEs), which is an extension of the Black-Scholes PDE with a new integral term. The aim of this paper is to show how basket option prices in the jump diffusion models, mainly on the Merton model, can be computed using RBF based approximation methods. For a test problem, the RBF-PU method is applied for numerical solution of partial integral differential equation arising from the two-asset European vanilla put options. The numerical result shows the accuracy and efficiency of the presented method.

Keywords: basket option, jump diffusion, ‎radial basis function, RBF-PUM

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Authors: Andreas Gohs, Reinhold Kosfeld

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This study should be of interest for practitioners who want to predict precisely the sales numbers of vehicles equipped with an innovative propulsion technology as well as for researchers interested in applied (regional) time series analysis. The study is based on the numbers of new registrations of pure electric and hybrid cars. Methods of time series analysis like ARIMA are compared with the Bass Diffusion-model concerning their forecasting performances for new registrations in Germany at the national and federal state levels. Especially it is investigated if the additional information content from regional data increases the forecasting accuracy for the national level by adding predictions for the federal states. Results of parameters of the Bass Diffusion Model estimated for Germany and its sixteen federal states are reported. While the focus of this research is on the German market, estimation results are also provided for selected European and other countries. Concerning Bass-parameters and forecasting performances, we get very different results for Germany's federal states and the member states of the European Union. This corresponds to differences across the EU-member states in the adoption process of this innovative technology. Concerning the German market, the adoption is rather proceeded in southern Germany and stays behind in Eastern Germany except for Berlin.

Keywords: bass diffusion model, electric vehicles, forecasting performance, market diffusion

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Authors: Soyoon Bak, Sunyoung Bu, Philsu Kim

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In this paper, a backward semi-Lagrangian scheme combined with the second-order backward difference formula is designed to calculate the numerical solutions of nonlinear advection-diffusion equations. The primary aims of this paper are to remove any iteration process and to get an efficient algorithm with the convergence order of accuracy 2 in time. In order to achieve these objects, we use the second-order central finite difference and the B-spline approximations of degree 2 and 3 in order to approximate the diffusion term and the spatial discretization, respectively. For the temporal discretization, the second order backward difference formula is applied. To calculate the numerical solution of the starting point of the characteristic curves, we use the error correction methodology developed by the authors recently. The proposed algorithm turns out to be completely iteration-free, which resolves the main weakness of the conventional backward semi-Lagrangian method. Also, the adaptability of the proposed method is indicated by numerical simulations for Burgers’ equations. Throughout these numerical simulations, it is shown that the numerical results are in good agreement with the analytic solution and the present scheme offer better accuracy in comparison with other existing numerical schemes. Semi-Lagrangian method, iteration-free method, nonlinear advection-diffusion equation, second-order backward difference formula

Keywords: Semi-Lagrangian method, iteration free method, nonlinear advection-diffusion equation, second-order backward difference formula

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Authors: Margarita Mayoral-Villa, J. Klapp, L. Di G. Sigalotti, J. E. V. Guzmán

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Automated learning techniques are widely applied in the energy sector to address challenging problems from a practical point of view. To this end, we discuss the implementation of a Message Passing algorithm (MPNN)within a Graph Neural Network(GNN)to leverage the neighborhood of a set of nodes during the aggregation process. This approach enables the characterization of multiphase diffusion processes in the reservoir, such that the flow paths underlying the interconnections between multiple wells may be inferred from previously available data on flow rates and bottomhole pressures. The results thus obtained compare favorably with the predictions produced by the Reduced Order Capacitance-Resistance Models (CRM) and suggest the potential of MPNNs to enhance the robustness of the forecasts while improving the computational efficiency.

Keywords: multiphase diffusion, message passing neural network, well interconnection, interwell connectivity, graph neural network, capacitance-resistance models

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Authors: Meng Su

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High-dimensional data analysis often presents challenges in capturing the complex, nonlinear relationships and manifold structures inherent to the data. This article presents a novel approach that leverages the strengths of two powerful techniques, Diffusion Maps and Diffusion Probabilistic Models (DPMs), to address these challenges. By integrating the dimensionality reduction capability of Diffusion Maps with the data modeling ability of DPMs, the proposed method aims to provide a comprehensive solution for analyzing and generating high-dimensional data. The Diffusion Map technique preserves the nonlinear relationships and manifold structure of the data by mapping it to a lower-dimensional space using the eigenvectors of the graph Laplacian matrix. Meanwhile, DPMs capture the dependencies within the data, enabling effective modeling and generation of new data points in the low-dimensional space. The generated data points can then be mapped back to the original high-dimensional space, ensuring consistency with the underlying manifold structure. Through a detailed example implementation, the article demonstrates the potential of the proposed hybrid approach to achieve more accurate and effective modeling and generation of complex, high-dimensional data. Furthermore, it discusses possible applications in various domains, such as image synthesis, time-series forecasting, and anomaly detection, and outlines future research directions for enhancing the scalability, performance, and integration with other machine learning techniques. By combining the strengths of Diffusion Maps and DPMs, this work paves the way for more advanced and robust data analysis methods.

Keywords: diffusion maps, diffusion probabilistic models (DPMs), manifold learning, high-dimensional data analysis

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Authors: ShyamKrishna Kirithivasan, Shreyas Battula, Aditi Soori, Richa Ramesh, Ramamoorthy Srinath

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The human brain, among the most complex and mysterious aspects of the body, harbors vast potential for extensive exploration. Unraveling these enigmas, especially within neural perception and cognition, delves into the realm of neural decoding. Harnessing advancements in generative AI, particularly in Visual Computing, seeks to elucidate how the brain comprehends visual stimuli observed by humans. The paper endeavors to reconstruct human-perceived visual stimuli using Functional Magnetic Resonance Imaging (fMRI). This fMRI data is then processed through pre-trained deep-learning models to recreate the stimuli. Introducing a new architecture named LatentNeuroNet, the aim is to achieve the utmost semantic fidelity in stimuli reconstruction. The approach employs a Latent Diffusion Model (LDM) - Stable Diffusion v1.5, emphasizing semantic accuracy and generating superior quality outputs. This addresses the limitations of prior methods, such as GANs, known for poor semantic performance and inherent instability. Text conditioning within the LDM's denoising process is handled by extracting text from the brain's ventral visual cortex region. This extracted text undergoes processing through a Bootstrapping Language-Image Pre-training (BLIP) encoder before it is injected into the denoising process. In conclusion, a successful architecture is developed that reconstructs the visual stimuli perceived and finally, this research provides us with enough evidence to identify the most influential regions of the brain responsible for cognition and perception.

Keywords: BLIP, fMRI, latent diffusion model, neural perception.

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Authors: Himanshu Singh, Rishi Kant, Shantanu Bhattacharya

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This paper adopts a top-down approach for mathematical modeling to predict the size reduction from micro to nano-scale through persistent etching. The process is simulated using a finite difference approach. Previously, various researchers have simulated the etching process for 1-D and 2-D substrates. It consists of two processes: 1) Convection-Diffusion in the etchant domain; 2) Chemical reaction at the surface of the particle. Since the process requires analysis along moving boundary, partial differential equations involved cannot be solved using conventional methods. In 1-D, this problem is very similar to Stefan's problem of moving ice-water boundary. A fixed grid method using finite volume method is very popular for modelling of etching on a one and two dimensional substrate. Other popular approaches include moving grid method and level set method. In this method, finite difference method was used to discretize the spherical diffusion equation. Due to symmetrical distribution of etchant, the angular terms in the equation can be neglected. Concentration is assumed to be constant at the outer boundary. At the particle boundary, the concentration of the etchant is assumed to be zero since the rate of reaction is much faster than rate of diffusion. The rate of reaction is proportional to the velocity of the moving boundary of the particle. Modelling of the above reaction was carried out using Matlab. The initial particle size was taken to be 50 microns. The density, molecular weight and diffusion coefficient of the substrate were taken as 2.1 gm/cm3, 60 and 10-5 cm2/s respectively. The etch-rate was found to decline initially and it gradually became constant at 0.02µ/s (1.2µ/min). The concentration profile was plotted along with space at different time intervals. Initially, a sudden drop is observed at the particle boundary due to high-etch rate. This change becomes more gradual with time due to declination of etch rate.

Keywords: particle size reduction, micromixer, FDM modelling, wet etching

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Authors: Masoud Madadelahi, Amir Shamloo, Seyedeh Sara Salehi

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Previously, some materials like solid metals and their alloys have been used as implants in human’s body. In order to amend fixation of these artificial hard human tissues, some porous structures have been introduced. In this way, tissues in vicinity of the porous structure can be attached more easily to the inserted implant. In particular, the porous bone scaffolds are useful since they can deliver important biomolecules like growth factors and proteins. This study focuses on the properties of the degradable porous hard tissues using a three-dimensional numerical Finite Element Method (FEM). The most important studied properties of these structures are diffusivity flux and concentration of different species like glucose, oxygen, and lactate. The process of cells migration into the scaffold is considered as a diffusion process, and related parameters are studied for different values of production/consumption rates.

Keywords: bone scaffolds, diffusivity, numerical simulation, tissue engineering

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Authors: Adriano Valdes-Gomez, Francisco Javier Sevilla

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We devise a numerical algorithm to simulate the diffusion of a Brownian particle restricted to the surface of a three-dimensional sphere when the particle is under the effects of an external potential that is coupled linearly. It is obtained using elementary geometry, yet, it converges, in the weak sense, to the solutions to the Smoluchowski equation. Rotations on the sphere, which are the analogs of linear displacements in euclidean spaces, are calculated using algebraic operations and then by a proper scaling, which makes the algorithm efficient and quite simple, especially to what may be the short-time propagator approach. Our findings prove that the global effects of curvature are taken into account in both dynamic and stationary processes, and it is not restricted to work in configuration space, neither restricted to the overdamped limit. We have generalized it successfully to simulate the Kramers or the Ornstein-Uhlenbeck process, where it is necessary to work directly in phase space, and it may be adapted to other two dimensional surfaces with non-constant curvature.

Keywords: diffusion on the sphere, Fokker-Planck equation on the sphere, non equilibrium processes on the sphere, numerical methods for diffusion on the sphere

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Authors: Yanqin Chen, Chao Jiang, Chongdu Cho

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This research presents the three-dimensional mechanical characteristics of a commercial gas diffusion layer by experiment and simulation results. Although the mechanical performance of gas diffusion layers has attracted much attention, its reliability and accuracy are still a major challenge. With the help of simulation analysis methods, it is beneficial to the gas diffusion layer’s extensive commercial development and the overall stress analysis of proton electrolyte membrane fuel cells during its pre-production design period. Therefore, in this paper, a three-dimensional constitutive model of a commercial gas diffusion layer, including its material stiffness matrix parameters, is developed and coded, in the user-defined material model of a commercial finite element method software for simulation. Then, the model is validated by comparing experimental results as well as simulation outcomes. As a result, both the experimental data and simulation results show a good agreement with each other, with high accuracy.

Keywords: gas diffusion layer, proton electrolyte membrane fuel cell, stiffness matrix, three-dimensional mechanical characteristics, user-defined material model

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Authors: Kunpeng Wang, Hongchun, Wu, Liangzhi Cao, Chuanqi Zhao

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The distributions of homogeneous neutron flux within a node were expanded into a set of analytic basis functions which satisfy the diffusion equation at any point in a triangular-z node for each energy group, and nodes were coupled with each other with both the zero- and first-order partial neutron current moments across all the interfaces of the triangular prism at the same time. Based this method, a code TABFEN has been developed and applied to solve the neutron diffusion equation in a complicated geometry. In addition, after a series of numerical derivation, one can get the neutron adjoint diffusion equations in matrix form which is the same with the neutron diffusion equation; therefore, it can be solved by TABFEN, and the low-high scan strategy is adopted to improve the efficiency. Four benchmark problems are tested by this method to verify its feasibility, the results show good agreement with the references which demonstrates the efficiency and feasibility of this method.

Keywords: analytic basis function expansion method, arbitrary triangular-z node, adjoint neutron flux, complicated geometry

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Authors: Said Algarni

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The purpose of this study was to investigate selected numerical methods that demonstrate good performance in solving PDEs. We adapted alternative method that involve rational polynomials. Padé time stepping (PTS) method, which is highly stable for the purposes of the present application and is associated with lower computational costs, was applied. Furthermore, PTS was modified for our study which focused on diffusion equations. Numerical runs were conducted to obtain the optimal local error control threshold.

Keywords: Padé time stepping, finite difference, reaction diffusion equation, PDEs

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Authors: Soufiene Ilahi

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Photothermal effect occurs when absorbed light energy that generate a thermal wave that propagate into the sample and surrounding media. Subsequently, the propagation of the vibration of phonons or electrons causes heat transfer. In fact, heat energy is provided by non-radiative recombination process that occurs in semiconductors sample. Three heats sources are identified: surface recombination, bulk recombination and carrier thermalisation. In the last few years, Photothermal Deflection Technique PTD is a nondestructive and accurate technique that prove t ability for electronics properties investigation. In this paper, we have studied the influence of doping on minority carrier lifetime, i.e, nonradiative lifetime, surface and diffusion coefficient. In fact, we have measured the photothermal signal of two sample of GaAs doped with C et Cr.In other hand , we have developed a theoretical model that takes into account of thermal and electronics diffusion equations .In order to extract electronics parameters of GaAs samples, we have fitted the theoretical signal of PTD to the experimental ones. As a results, we have found that nonradiative lifetime is around of 4,3 x 10-8 (±11,24%) and 5 x 10-8 (±14,32%) respectively for GaAs : Si doped and Cr doped. Accordingly, the diffusion coefficient is equal 4,6 *10-4 (± 3,2%) and 5* 10-4 (± 0,14%) foe the Cr, C and Si doped GaAs respectively.

Keywords: nonradiative lifetime, mobility of minority carrier, diffusion length, surface and interface recombination in GaAs

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Authors: Hassan Al Salman

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We consider a nonlinear parabolic cross diffusion model arising in applied mathematics. A fully practical piecewise linear finite element approximation of the model is studied. By using entropy-type inequalities and compactness arguments, existence of a global weak solution is proved. Providing further regularity of the solution of the model, some uniqueness results and error estimates are established. Finally, some numerical experiments are performed.

Keywords: cross diffusion model, entropy-type inequality, finite element approximation, numerical analysis

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Authors: Raoul Ouambo Tobou, Alexis Kuitche, Marcel Edoun

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The FWM (Finite Window Method) is a new numerical meshfree technique for solving problems defined either in terms of PDEs (Partial Differential Equation) or by a set of conservation/equilibrium laws. The principle behind the FWM is that in such problem each element of the concerned domain is interacting with its neighbors and will always try to adapt to keep in equilibrium with respect to those neighbors. This leads to a very simple and robust problem solving scheme, well suited for transfer problems. In this work, we have applied the FWM to an unsteady scalar convection-diffusion equation. Despite its simplicity, it is well known that convection-diffusion problems can be challenging to be solved numerically, especially when convection is highly dominant. This has led researchers to set the scalar convection-diffusion equation as a benchmark one used to analyze and derive the required conditions or artifacts needed to numerically solve problems where convection and diffusion occur simultaneously. We have shown here that the standard FWM can be used to solve convection-diffusion equations in a robust manner as no adjustments (Upwinding or Artificial Diffusion addition) were required to obtain good results even for high Peclet numbers and coarse space and time steps. A comparison was performed between the FWM scheme and both a first order implicit Finite Volume Scheme (Upwind scheme) and a third order implicit Finite Volume Scheme (QUICK Scheme). The results of the comparison was that for equal space and time grid spacing, the FWM yields a much better precision than the used Finite Volume schemes, all having similar computational cost and conditioning number.

Keywords: Finite Window Method, Convection-Diffusion, Numerical Technique, Convergence

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Authors: Fateme Nokhodchi Bonab

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Studies related to magnetic resonance imaging (MRI) and drug delivery are reviewed in this study to demonstrate the role of transport theory in porous media in facilitating advances in biomedical applications. Diffusion processes are believed to be important in many therapeutic modalities such as: B. Delivery of drugs to the brain. We analyse the progress in the development of diffusion equations using the local volume average method and the evaluation of applications related to diffusion equations. Torsion and porosity have significant effects on diffusive transport. In this study, various relevant models of torsion are presented and mathematical modeling of drug release from biodegradable delivery systems is analysed. In this study, a new model of drug release kinetics from porous biodegradable polymeric microspheres under bulk and surface erosion of the polymer matrix is presented. Solute drug diffusion, drug dissolution from the solid phase, and polymer matrix erosion have been found to play a central role in controlling the overall drug release process. This work paves the way for MRI and drug delivery researchers to develop comprehensive models based on porous media theory that use fewer assumptions compared to other approaches.

Keywords: MRI, porous media, drug delivery, biomedical applications

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Authors: Ilkham Gafurovich Atabaev, Khimmatali Nomozovich Juraev

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The activation energy of conductivity in p-i-n SiC structures fabricated by doping with Aluminum using the new low-temperature diffusion method is investigated. In this method, diffusion is stimulated by the flux of carbon and silicon vacancies created by surface oxidation. The activation energy of conductivity in the p - layer is 0.25 eV and it is close to the ionization energy of Aluminum in 4H-SiC from 0.21 to 0.27 eV for the hexagonal and cubic positions of aluminum in the silicon sublattice for weakly doped crystals. The conductivity of the i-layer (measured in the reverse biased diode) shows 2 activation energies: 0.02 eV and 0.62 eV. Apparently, the 0.62 eV level is a deep trap level and it is a complex of Aluminum with a vacancy. According to the published data, an analogous level system (with activation energies of 0.05, 0.07, 0.09 and 0.67 eV) was observed in the ion Aluminum doped 4H-SiC samples.

Keywords: activation energy, aluminum, low temperature diffusion, SiC

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Authors: K. Benhabib, X. Pierens, V-D Nguyen, G. Mimanne

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The main hypothesis of the dynamics of solid phase microextraction (SPME) is that steady-state mass transfer is respected throughout the SPME extraction process. It considers steady-state diffusion is established in the two phases and fast exchange of the analyte at the solid phase film/water interface. An improved model is proposed in this paper to handle with the situation when the analyte (atrazine) is in contact with colloid suspensions (carboxylate latex in aqueous solution). A mathematical solution is obtained by substituting the diffusion coefficient by the mean of diffusion coefficient between analyte and carboxylate latex, and also thickness layer by the mean thickness in aqueous solution. This solution provides an equation relating the extracted amount of the analyte to the extraction a little more complicated than previous models. It also gives a better description of experimental observations. Moreover, the rate constant of analyte obtained is in satisfactory agreement with that obtained from the initial curve fitting.

Keywords: pesticide, solid-phase microextraction (SPME) methods, steady state, analytical model

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Authors: Yasaman Tohidi, Rouzbeh Riazi, Shidvash Vakilipour, Masoud Mohammadi

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The objective of the present study is to numerically investigate the effect of CO₂ replacement of N₂ in air stream on the flame characteristics of the CH₄ turbulent diffusion flame. The Open source Field Operation and Manipulation (OpenFOAM) has been used as the computational tool. In this regard, laminar flamelet and modified k-ε models have been utilized as combustion and turbulence models, respectively. Results reveal that the presence of CO₂ in air stream changes the flame shape and maximum flame temperature. Also, CO₂ dilution causes an increment in CO mass fraction.

Keywords: CH4 diffusion flame, CO2 dilution, OpenFOAM, turbulent flame

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Authors: Betim Bahtiri, B. Arash, R. Rolfes

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Epoxy-based materials are frequently exposed to high-humidity environments in many engineering applications. As a result, their material properties would be degraded by water absorption. A full characterization of the material properties under hygrothermal conditions requires time- and cost-consuming experimental tests. To gain insights into the physics of diffusion mechanisms, atomistic simulations have been shown to be effective tools. Concerning the diffusion of water in polymers, spatial trajectories of water molecules are obtained from molecular dynamics (MD) simulations allowing the interpretation of diffusion pathways at the nanoscale in a polymer network. Conventional MD simulations of water diffusion in amorphous polymers lead to discrepancies at low temperatures due to the short timescales of the simulations. In the proposed model, this issue is solved by using a combined scheme of autonomous basin climbing (ABC) with kinetic Monte Carlo and reactive MD simulations to investigate the diffusivity of water molecules in epoxy resins across a wide range of temperatures. It is shown that the proposed simulation framework estimates kinetic properties of water diffusion in epoxy resins that are consistent with experimental observations and provide a predictive tool for investigating the diffusion of small molecules in other amorphous polymers.

Keywords: epoxy resins, water diffusion, autonomous basin climbing, kinetic Monte Carlo, reactive molecular dynamics

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Authors: Enhui Wang, Qingzhu Ou, Yan Tang, Xiaodong Guo

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As one of most popular polyanionic compounds in lithium-ion cathode materials, Li3V2(PO4)3 has always suffered from the low rate capability especially during 3~4.8V, which is considered to be related with the ion diffusion resistance and structural transformation during the Li+ de/intercalation. Here, as the change of cut-off voltages, cycling numbers and current densities, the process of SEI interfacial film’s formation-growing- destruction-repair on the surface of the cathode, the structural transformation during the charge and discharge, the de/intercalation kinetics reflected by the electrochemical impedance and the diffusion coefficient, have been investigated in detail. Current density, cycle numbers and cut-off voltage impacting on interfacial film and structure was studied specifically. Firstly, the matching between electrolyte and material was investigated, it turned out that the batteries with high voltage electrolyte showed the best electrochemical performance and high voltage electrolyte would be the best electrolyte. Secondly, AC impedance technology was used to study the changes of interface impedance and lithium ion diffusion coefficient, the results showed that current density, cycle numbers and cut-off voltage influenced the interfacial film together and the one who changed the interfacial properties most was the key factor. Scanning electron microscopy (SEM) analysis confirmed that the attenuation of discharge specific capacity was associated with the destruction and repair process of the SEI film. Thirdly, the X-ray diffraction was used to study the changes of structure, which was also impacted by current density, cycle numbers and cut-off voltage. The results indicated that the cell volume of Li3V2 (PO4 )3 increased as the current density increased; cycle numbers merely influenced the structure of material; the cell volume decreased first and moved back gradually after two Li-ion had been deintercalated as the charging cut-off voltage increased, and increased as the intercalation number of Li-ion increased during the discharging process. Then, the results which studied the changes of interface impedance and lithium ion diffusion coefficient turned out that the interface impedance and lithium ion diffusion coefficient increased when the cut-off voltage passed the voltage platforms and decreased when the cut-off voltage was between voltage platforms. Finally, three-electrode system was first adopted to test the activation energy of the system, the results indicated that the activation energy of the three-electrode system (22.385 KJ /mol) was much smaller than that of two-electrode system (40.064 KJ /mol).

Keywords: cut-off voltage, de/intercalation kinetics, solid electrolyte interphase film, structural transformation

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Authors: Giulio Mangano, Alberto De Marco, Giovanni Zenezini

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The concept of City Logistics (CL) has emerged to improve the impacts of last mile freight distribution in urban areas. In this paper, a System Dynamics (SD) model exploring the dynamics of the diffusion of a ICT platform for CL management across different populations is proposed. For the development of the model two sources have been used. On the one hand, the major diffusion variables and feedback loops are derived from a literature review of existing diffusion models. On the other hand, the parameters are represented by the value propositions delivered by the platform as a response to some of the users’ needs. To extract the most important value propositions the Business Model Canvas approach has been used. Such approach in fact focuses on understanding how a company can create value for her target customers. These variables and parameters are thus translated into a SD diffusion model with three different populations namely municipalities, logistics service providers, and own account carriers. Results show that, the three populations under analysis fully adopt the platform within the simulation time frame, highlighting a strong demand by different stakeholders for CL projects aiming at carrying out more efficient urban logistics operations.

Keywords: city logistics, simulation, system dynamics, business model

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Authors: Wajih Abbassi, Zouhaier Ben Khelifa

Abstract:

The present research points towards the empirical validation of three options valuation models, the ad-hoc Black-Scholes model as proposed by Berkowitz (2001), the constant elasticity of variance model of Cox and Ross (1976) and the Kou jump-diffusion model (2002). Our empirical analysis has been conducted on a sample of 26,974 options written on three indexes, the S&P 500, Nasdaq 100 and the Russell 2000 that were negotiated during the year 2007 just before the sub-prime crisis. We start by presenting the theoretical foundations of the models of interest. Then we use the technique of trust-region-reflective algorithm to estimate the structural parameters of these models from cross-section of option prices. The empirical analysis shows the superiority of the Kou jump-diffusion model. This superiority arises from the ability of this model to portray the behavior of market participants and to be closest to the true distribution that characterizes the evolution of these indices. Indeed the double-exponential distribution covers three interesting properties that are: the leptokurtic feature, the memory less property and the psychological aspect of market participants. Numerous empirical studies have shown that markets tend to have both overreaction and under reaction over good and bad news respectively. Despite of these advantages there are not many empirical studies based on this model partly because probability distribution and option valuation formula are rather complicated. This paper is the first to have used the technique of nonlinear curve-fitting through the trust-region-reflective algorithm and cross-section options to estimate the structural parameters of the Kou jump-diffusion model.

Keywords: jump-diffusion process, Kou model, Leptokurtic feature, trust-region-reflective algorithm, US index options

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