Exponential Time Differencing Method for a Reaction-Diffusion System with Free Boundary

For reaction-diffusion equations in irregular domains with moving boundaries,the numerical stability constraints from the reaction and diffusion terms often require very restricted time step sizes,while complex geometries may lead to difficulties in the accuracy when discretizing the high-order derivatives on grid points near the boundary.It is very challenging to design numerical methods that can efficiently and accurately handle both difficulties.Applying an implicit scheme may be able to remove the stability constraints on the time step,however,it usually requires solving a large global system of nonlinear equations for each time step,and the computational cost could be significant.Integration factor(IF)or exponential time differencing(ETD)methods are one of the popular methods for temporal partial differential equations(PDEs)among many other methods.In our paper,we couple ETD methods with an embedded boundary method to solve a system of reaction-diffusion equations with complex geometries.In particular,we rewrite all ETD schemes into a linear combination of specificФ-functions and apply one state-of-the-art algorithm to compute the matrix-vector multiplications,which offers significant computational advantages with adaptive Krylov subspaces.In addition,we extend this method by incorporating the level set method to solve the free boundary problem.The accuracy,stability,and efficiency of the developed method are demonstrated by numerical examples.

Diffusion and reaction mechanism of limestone and quartz in fluxed iron ore pellet roasting process

The increase to the proportion of fluxed pellets in the blast furnace burden is a useful way to reduce the carbon emissions in the ironmaking process.In this study,the interaction between calcium carbonate and iron ore powder and the mineralization mechanism of fluxed iron ore pellet in the roasting process were investigated through diffusion couple experiments.Scanning electron microscopy with energy dispersive spectroscopy was used to study the elements’diffusion and phase transformation during the roasting process.The results indicated that limestone decomposed into calcium oxide,and magnetite was oxidized to hematite at the early stage of preheating.With the increase in roasting temperature,the diffusion rate of Fe and Ca was obviously accelerated,while the diffusion rate of Si was relatively slow.The order of magnitude of interdiffusion coefficient of Fe_(2)O_(3)-CaO diffusion couple was 10^(−10) m^(2)·s^(−1) at a roasting temperature of 1200℃for 9 h.Ca_(2)Fe_(2)O_(5) was the initial product in the Fe_(2)O_(3)-CaO-SiO_(2) diffusion interface,and then Ca_(2)Fe_(2)O_(5) continued to react with Fe_(2)O_(3) to form CaFe_(2)O_(4).With the expansion of the diffusion region,the sillico-ferrite of calcium liquid phase was produced due to the melting of SiO_(2) into CaFe_(2)O_(4),which can strengthen the consolidation of fluxed pellets.Furthermore,andradite would be formed around a small part of quartz particles,which is also conducive to the consolidation of fluxed pellets.In addition,the principle diagram of limestone and quartz diffusion reaction in the process of fluxed pellet roasting was discussed.

Comparison of the interface reaction behaviors of CaO–V_(2)O_(5) and MnO_(2)–V_(2)O_(5) solid-state systems based on the diffusion couple method

The formation mechanism of calcium vanadate and manganese vanadate and the difference between calcium and manganese in the reaction with vanadium are basic issues in the calcification roasting and manganese roasting process with vanadium slag.In this work,CaO–V_(2)O_(5) and MnO_(2)–V_(2)O_(5) diffusion couples were prepared and roasted for different time periods to illustrate and compare the diffusion reaction mechanisms.Then,the changes in the diffusion product and diffusion coefficient were investigated and calculated based on scanning electron microscopy (SEM) with energy dispersive X-ray spectroscopy (EDS) analysis.Results show that with the extension of the roasting time,the diffusion reaction gradually proceeds among the CaO–V_(2)O_(5) and MnO_(2)–V_(2)O_(5) diffusion couples.The regional boundaries of calcium and vanadium are easily identifiable for the CaO–V_(2)O_(5) diffusion couple.Meanwhile,for the MnO_(2)–V_(2)O_(5) diffusion couple,MnO_(2) gradually decomposes to form Mn_(2)O_(3),and vanadium diffuses into the interior of Mn_(2)O_(3).Only a part of vanadium combines with manganese to form the diffusion production layer.CaV_(2)O_(6) and MnV_(2)O_(6) are the interfacial reaction products of the CaO–V_(2)O_(5) and MnO_(2)–V_(2)O_(5) diffusion couples,respectively,whose thicknesses are 39.85 and 32.13μm when roasted for 16 h.After 16 h,both diffusion couples reach the reaction equilibrium due to the limitation of diffusion.The diffusion coefficient of the CaO–V_(2)O_(5) diffusion couple is higher than that of the MnO_(2)–V_(2)O_(5) diffusion couple for the same roasting time,and the diffusion reaction between vanadium and calcium is easier than that between vanadium and manganese.

Turing Instability of Gray-Scott Reaction-Diffusion Model with Time Delay Effects

The reaction diffusion Gray-Scott model with time delay is put forward with the assumption of Neumann boundary condition is satisfied. Based on the Turing bifurcation condition, the Turing curves on two parameter plane are discussed without time delay. The normal form is computed via applying Lyapunov-Schmidt reduction method in system of PDE, and the bifurcating direction of pitchfork bifurcation underlying codimension-1 singularity of Turing point is computed. The continuation of Pitchfork bifurcation is simulated with varying free parameter continuously near the turing point, which is in coincidence with the theoritical analysis results. The wave pattern formation in the case of turing instability is also simulated which discover Turing oscillation phenomena from periodicity to irregularity.

Decouple charge transfer reactions in the Li-ion battery

In the development of Li-ion batteries(LIBs)with high energy/power density,long cycle-life,fast charging,and high safety,an insight into charge transfer reactions is required.Although electrochemical impedance spectroscopy(EIS)is regarded as a powerful diagnosis tool,it is not a direct but an indirect measurement.With respect to this,some critical questions need to be answered:(i)why EIS can reflect the kinetics of charge transfer reactions;(ii)what the inherent logical relationship between impedance models under different physical scenes is;(iii)how charge transfer reactions compete with each other at multiple scales.This work aims at answering these questions via developing a theory framework so as to mitigate the blindness and uncertainty in unveiling charge transfer reactions in LIBs.To systematically answer the above questions,this article is organized into a three-in-one(review,tutorial,and research)type and the following contributions are made:(i)a brief review is given for impedance model development of the LIBs over the past half century;(ii)an open source code toolbox is developed based on the unified impedance model;(iii)the competive mechanisms of charge transfer reactions are unveiled based on the developed EIS-Toolbox@LIB.This work not only clarifies theoretical fundamentals,but also provides an easy-to-use open source code for EIS-Toolbox@LIB to optimize fast charge/discharge,mitigate cycle aging,and improve energy/power density.

NONLINEAR SINGULARLY PERTURBED PREDATOR-PREY REACTION DIFFUSION SYSTEMS

A class of nonlinear predator prey reaction diffusion systems for singularly pe rturbed problems are considered.Under suitable conditions, by using theory of di fferential inequalities the existence and asymptotic behavior of solution for in itial boundary value problems are studied.

Nonlinear predator-prey singularly perturbed Robin Problems for reaction diffusion systems

The nonlinear predator-prey reaction diffusion systems for singularly perturbed Robin Problems are considered. Under suitable conditions, the theory of differential inequalities can be used to study the asymptotic behavior of the solution for initial boundary value problems.

On the perturbation solution of interface-reaction controlled diffusion in solids

Insertion of species A into species B forms a product P through two kinetic processes, namely, （1） the chemical reaction between A and B that occurs at the B-P interface, and （2） the diffusion of species A in product P. These two processes are symbiotic in that the chemical reaction provides the driving force for the diffusion, while the diffusion sustains the chemical reaction by providing sufficient reactant to the reactive interface. In this paper, a math- ematical framework is developed for the coupled reaction- diffusion processes. The resulting system of boundary and initial value problem is solved analytically for the case of interface-reaction controlled diffusion, i.e., the rate of diffu- sion is much faster than the rate of chemical reaction at the interface so that the final kinetics are limited by the interface chemical reaction. Asymptotic expressions are given for the velocity of the reactive interface and the concentration of diffusing species under two different boundary conditions.

Interfacial reactions and diffusion path in partial transient liquid-phase bonding of Si_3N_4/Ti/Ni/Ti/Si_3N_4

The interfacial reactions in partial transient liquid-phase bonding of Si3N4 ceramics with Ti/Ni/Ti interlayers were studied by means of scanning electron microscopy （SEM）, energy dispersive spectrometry （EDS） and X-ray diffractometry （XRD）. It was shown that the interfacial structure of Si3N4/TiN/Ti5Si3+Ti5Si4 + Ni3Si/ （NiTi ） /Ni3Ti/ Ni was formed after bonding. The activation energies for TiN layer and the mixed reaction layer of Ti5Si3 + Ti5Si4 + Ni3Si are 546. 8 kJ/mol and 543. 9 kJ/mol, respectively. The formation and transition processes of interface layer sequence in the joint were clarified by diffusion path. An important characteristic, which is different from the conventional brazing and soid-state diffusion bonding, has been found, i. e., during the partial transient liquid-phase bonding, not only the reaction layers which have formed grow, but also the diffusion path in the subsequent reaction changes because of the remarkable variation of the concentration on the metal side.

Approximate Solution of Non-Linear Reaction Diffusion Equations in Homogeneous Processes Coupled to Electrode Reactions for CE Mechanism at a Spherical Electrode

A mathematical model of CE reaction schemes under first or pseudo-first order conditions with different diffusion coefficients at a spherical electrode under non-steady-state conditions is described. The model is based on non-stationary diffusion equation containing a non-linear reaction term. This paper presents the complex numerical method (Homotopy perturbation method) to solve the system of non-linear differential equation that describes the homogeneous processes coupled to electrode reaction. In this paper the approximate analytical expressions of the non-steady-state concentrations and current at spherical electrodes for homogeneous reactions mechanisms are derived for all values of the reaction diffusion parameters. These approximate results are compared with the available analytical results and are found to be in good agreement.

Diffusion and Reaction Model of Catalyst Pellets for Fischer-Tropsch Synthesis

The diffusion and reaction phenomenon in a Fe-based catalyst pellet for Fischer-Tropsch synthesis was studied. It was considered that the pores of catalyst pellets were full of liquid wax under Fischer-Tropsch synthesis conditions. The re- actants diffused from the bulk gas phase to the external surface of the pellet, and then the reactants diffused through the wax inside the pellet and reacted on the internal surface formed along the pore passages of the pellet. On the basis of reaction kinetics and double a-ASF product distribution model, a diffusion and reaction model of catalyst pellet was established. The effects of diffusion and reaction interaction in a catalyst pellet, the bulk temperature, the reaction pressure and the pellet size on the reactivity were further investigated. The relationship between the internal diffusion effectiveness factor of spherical catalyst pellet and the Thiele modulus were also discussed. The bulk temperature and pellet size have significant effects on the reactivity, while the pressure shows only a slight influence on the reactivity. The internal diffusion effectiveness factor decreases with an increasing Thiele modulus.

STOCHASTIC CRACKING AND HEALING BEHAVIORS OF THIN FILMS DURING REACTION-DIFFUSION GROWTH

The stochastic cracking and healing behaviors of reaction-diffusion growth of thin filmswere studied by means of Markov processes analysis. We chose the thermal growth ofoxide scales on metals as an example of reaction-diffusion growth. The thermal growthof oxide films follows power law when no cracking occurs. Our results showed that thegrowth kinetics under stochastic cracking and healing conditions was different fromthat without cracking. It might be altered to either pseudo-linear or pseudo-power lawsdependent upon the intensity and frequency of the cracking of the films. When thehoping items dominated, the growth followed pseudo-linear law; when the diffusionalitems dominated, it followed pseudo-power law with the exponentials lower than theintrinsical values. The numerical results were in good agreement with the meassuredkinetics of isothermal and cyclic oxidation of NiAl-0.1 Y (at. %) alloys in air at 1273K.

Numerical Simulation of Reaction-Diffusion during Carburization of HK40 Steel

Two types of carbides M23C6 and M7C3 precipitate orderly as carbon concentration in a high Cr-Ni austenitic steel increases during carburization process. The mathematical model that describes diffusion of carbon and the precipitation of M23C6 and M7C3 has been studied. A criterion to judge when the transformation of M23C6 to M7C3 is over and M7C3 precipitates directly has been given in simulated calculation. By applying the model, the carburization of HK40 steel has been calculated by means of finite difference computation techniques. The pack carburization tests for the HK40 steel have been carried out at 1273 K. The comparison between the experimental and the calculated results show acceptable agreement.

High accuracy non-equidistant method for singular perturbation reaction-diffusion problem

Singular perturbation reaction-diffusion problem with Dirichlet boundary condition is considered. It is a multi-scale problem. Presence of small parameter leads to boundary layer phenomena in both sides of the region. A non-equidistant finite difference method is presented according to the property of boundary layer. The region is divided into an inner boundary layer region and an outer boundary layer region according to transition point of Shishkin. The steps sizes are equidistant in the outer boundary layer region. The step sizes are gradually increased in the inner boundary layer region such that half of the step sizes are different from each other. Truncation error is estimated. The proposed method is stable and uniformly convergent with the order higher than 2. Numerical results are given, which are in agreement with the theoretical result.

Temperature waves in chemical reaction-diffusion-heat conduction systems with two ends respectively subject to Dirichlet and no-flux conditions

Taking the Lindemann model as a sample system in which there exist chemical reactions, diffusion and heat conduction, we found the theoretical framework of linear stability analysis for a unidimensional nonhomogeneous two-variable system with one end subject to Dirichlet conditions, while the other end no-flux conditions. Furthermore, the conditions for the emergence of temperature waves are found out by the linear stability analysis and verified by a diagram for successive steps of evolution of spatial profile of temperature during a period that is plotted by numerical simulations on a computer. Without doubt, these results are in favor of the heat balance in chemical reactor designs.

A Reaction-Diffusion Algorithm for Segmentation of Three-Dimensional Sinusoidal Networks in Rats Fed a High-Fat and High-Cholesterol Diet: New Insights and Evaluation

Microstructures in the liver are primarily composed of hepatocytes, hepatic blood, and biliary vessels. Because each hepatocyte comes in contact with both vessels, these vessels form three-dimensional (3D) periodic network patterns. Confocal microscope images are useful for observing 3D structures;however, it is necessary to explicitly describe the vessel structures using 3D images of sinusoidal endothelial cells. For this purpose, we propose a new approach for image segmentation based on the Turing reaction-diffusion model, in which temporal and spatial patterns are self-organized. Turing conditions provided reliable tools for describing the 3D structures. Moreover, using the proposed method, the sinusoidal patterns of rats fed a high-fat/high-cholesterol diet were examined;these rats exhibited pathological features similar to those of human patients with nonalcoholic steatohepatitis related to metabolic syndrome. The findings showed that the parameter in diffusion terms differed significantly among the experimental groups. This observation provided a heuristic argument for parameter selection leading to pattern recognition problems in diseased rats.

KINETIC MODEL FOR DIFFUSION-CONTROLLED INTERMOLECULAR REACTION OF HOMOGENOUS POLYMER UNDER STEADY SHEAR

The kinetic model for diffusion-controlled intermolecular reaction of homogenous polymer under steady shear was theoretically studied. The classic formalism and the concept of conformation ellipsoids were integrated to get a new equation, which directly correlates the rate constant with shear rate. It was found that the rate constant is not monotonic with shear rate. The scale of rate constant is N^-1.5 （N is the length of chains）, which is in consistent with de Gennes＇s result.

GLOBAL STABILITY OF TRAVELING WAVEFRONTS FOR NONLOCAL REACTION-DIFFUSION EQUATIONS WITH TIME DELAY

This paper is concerned with the stability of traveling wavefronts for a population dynamics model with time delay. Combining the weighted energy method and the comparison principle, the global exponential stability of noncritical traveling wavefronts （waves with speeds c 〉 c＊, where c=c＊ is the minimal speed） is established, when the initial perturbations around the wavefront decays to zero exponentially in space as x → -∞, but it can be allowed arbitrary large in other locations, which improves the results in[9, 18, 21].

Finite Difference Method for Reaction-Diffusion Nonlocal Boundary Conditions Equation with Nonlocal Boundary Conditions

In this paper, we present a numerical approach to a class of nonlinear reaction-diffusion equations with nonlocal Robin type boundary conditions by finite difference methods. A second-order accurate difference scheme is derived by the method of reduction of order. Moreover, we prove that the scheme is uniquely solvable and convergent with the convergence rate of order two in a discrete L2-norm. A simple numerical example is given to illustrate the efficiency of the proposed method.

UNIFORM QUASI-DIFFERENTIABILITY OF SEMIGROUP TO NONLINEAR REACTION-DIFFUSION EQUATIONS WITH SUPERCRITI C AL EXPONENT

A new approach, is established to show that the semigroup {S（t）≥0 generated by a reaction-diffusion equation with supercritical exponent is uniformly quasi-differentiable in L^q（Ω） （2 ≤ q 〈 ∞） with respect to the initial value. As an application, this proves the upper-bound of fractal dimension for its global attractor in the corresponding space.