饱和-非饱和土壤中污染物运移过程的数值模拟

本文提出了一个模拟饱和 非饱和土壤中溶和污染物运移过程的数值模型．模拟的控制污染物运移的物理 化学现象包括：对流，机械逸散，分子弥散，吸附，蜕变，不动水效应．发展了一个修正的特征线Ｇａｌｅｒｋｉｎ方法以离散污染物运移过程的控制方程并导出了一个用于有限元方程求解的显式算法．数值例题结果表明所提出模型和算法的功能     

Numerical simulation of flocculation and transport of suspended particles: Application to metered-dose inhalers

This study investigates the dynamics of flocculation and transport of solid particles suspended in a liquid propellant. Polydisperse particles with lognormal size distribution are considered. Collision of particles is presumed to be controlled by upward velocity differential and Brownian motion. These mechanisms are enhanced by the van der Waals force. Flocculation of the particles is described using the continuous form of the Smoluchowski equation. Upward transport of the particles is specified via a convection term. The general dynamics of the system is governed by a nonlinear transient partial integro-differential equation which is solved numerically. The technique employed is based on discretizing the size distribution function using orthogonal collocation on finite elements. This is combined with a finite difference discretization of the physical domain, and an explicit Runge–Kutta–Fehlberg time marching scheme. The numerical analysis is validated by comparing with a closed form analytical solution. The simulation results represent the particle size distribution as a function of time and position. The method allows prediction of the effects of the initial conditions and physical properties of the suspension on its dynamic behavior and phase separation.     

Development of a class of multiple time‐stepping schemes for convection–diffusion equations in two dimensions

In this paper we present a class of semi‐discretization finite difference schemes for solving the transient convection–diffusion equation in two dimensions. The distinct feature of these scheme developments is to transform the unsteady convection–diffusion (CD) equation to the inhomogeneous steady convection–diffusion‐reaction (CDR) equation after using different time‐stepping schemes for the time derivative term. For the sake of saving memory, the alternating direction implicit scheme of Peaceman and Rachford is employed so that all calculations can be carried out within the one‐dimensional framework. For the sake of increasing accuracy, the exact solution for the one‐dimensional CDR equation is employed in the development of each scheme. Therefore, the numerical error is attributed primarily to the temporal approximation for the one‐dimensional problem. Development of the proposed time‐stepping schemes is rooted in the Taylor series expansion. All higher‐order time derivatives are replaced with spatial derivatives through use of the model differential equation under investigation. Spatial derivatives with orders higher than two are not taken into account for retaining the linear production term in the convection–diffusion‐reaction differential system. The proposed schemes with second, third and fourth temporal accuracy orders have been theoretically explored by conducting Fourier and dispersion analyses and numerically validated by solving three test problems with analytic solutions. Copyright © 2006 John Wiley & Sons, Ltd.     

Singularly perturbed solution for weakly nonlinear equations with two parameters

A class of singularly perturbed boundary value problems of weakly non- linear equation for fourth order on the interval[a,b]with two parameters is considered. Under suitable conditions,firstly,the reduced solution and formal outer solution are con- structed using the expansion method of power series.Secondly,using the transformation of stretched variable,the first boundary layer corrective term near x=a is constructed which possesses exponential attenuation behavior.Then,using the stronger transfor- mation of stretched variable,the second boundary layer corrective term near x=a is constructed,which also possesses exponential attenuation behavior.The thickness of second boundary layer is smaller than the first one and forms a cover layer near x=a. Finally,using the theory of differential inequalities,the existence,uniform validity in the whole interval[a,b]and asymptotic behavior of solution for the original boundary value problem are proved.Satisfying results are obtained.     

Transient 1D transport equation simulated by a mixed Green element formulation

New discrete element equations or coefficients are derived for the transient 1D diffusion–advection or transport equation based on the Green element replication of the differential equation using linear elements. The Green element method (GEM), which solves the singular boundary integral theory (a Fredholm integral equation of the second kind) on a typical element, gives rise to a banded global coefficient matrix which is amenable to efficient matrix solvers. It is herein derived for the transient 1D transport equation with uniform and non-uniform ambient flow conditions and in which first-order decay of the containment is allowed to take place. Because the GEM implements the singular boundary integral theory within each element at a time, the integrations are carried out in exact fashion, thereby making the application of the boundary integral theory more utilitarian. This system of discrete equations, presented herein for the first time, using linear interpolating functions in the spatial dimensions shows promising stable characteristics for advection-dominant transport. Three numerical examples are used to demonstrate the capabilities of the method. The second-order-correct Crank–Nicolson scheme and the modified fully implicit scheme with a difference weighting value of two give superior solutions in all simulated examples. © 1997 John Wiley & Sons, Ltd.     

On the time development of dispersion in electroosmotic flow through a rectangular channel

This is an analytical study on the time development of hydrodynamic dispersion of an inert species in electroosmotic flow through a rectangular channel.The objective is to determine how the channel side walls may affectthe dispersion coefficient at different instants of time.Tothis end,the generalized dispersion model,which is valid forshort and long times,is employed in the present study.Analytical expressions are derived for the convection and dispersion coefficients as functions of time,the aspect ratio ofthe channel,and the Debye-Hu¨ckel parameter representingthe thickness of the electric double layer.For transport ina channel of large aspect ratio,the dispersion may undergoseveral stages of transience.The initial,fast time development is controlled by molecular diffusion across the narrowchannel height,while the later,slower time development isgoverned by diffusion across the wider channel breadth.Fora sufficiently large aspect ratio,there can be an interludebetween these two periods during which the coefficient isnearly steady,signifying the resemblance of the transportto that in a parallel-plate channel.Given a sufficiently longtime,the dispersion coefficient will reach a fully-developedsteady value that may be several times higher than that without the side wall effects.The time scales for these periods oftransience are identified in this paper.     

Traveling Wave Speed and Solution in Reaction-Diffusion Equation in One Dimension

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An Analytical Solution Method for Composite Layer Diffusion Problems with an Application in Metallurgy

An analytical solution method for composite layer diffusion in cylindrical geometry is studied, relying on local analytical solutions for the single material layers combined with a numerical solution scheme for the material boundary states. The one-layer submodel was formulated for one-dimensional geometry and constant material properties. An efficient algorithm for the arising local Sturm-Liouville eigenvalue problems is developed on the basis of the calculus of variations and the JWKB-technique known from quantum mechanics. Two example heat conduction calculations of the temperature profile over a composite solid were carried out. The results of the examples were in satisfactory agreement with those of previously published calculations using alternative methods. This, together with the computational benefits of obtaining the eigenvalue spectrum for the composite medium one layer at a time, demonstrates the feasibility of the adopted technique for situations requiring an analytical solution. The method was applied to thermal state computation for the lining of a metallurgical ladle, the results showing good consistency with thermocouple measurements.     

Scalar transport in plane mixing layers

This paper describes the application of the Eulerian, single-point, single-time joint-scalar probability density function (PDF) equation for predicting the scalar transport in mixing layer with a high-speed and a low-speed stream. A finite-volume procedure is applied to obtain the velocity field with the k-ε closure being used to describe turbulent transport. The scalar field is represented through the modelled evolution equation for the scalar PDF and is solved using a Monte Carlo simulation. The PDF equation employs gradient transport modelling to represent the turbulent diffusion, and the molecular mixing term is modelled by the LMSE closure. There is no source term for chemical reaction as only an inert mixing layer is considered here. The experimental shear layer data published by Batt is used to validate the computational results despite the fact that comparisons between experiments and computational results are difficult because of the high sensitivity of the shear layer to initial conditions and free stream turbulence phenomena. However, the bimodal shape of the RMS scalar fluctuation as was measured by Batt can be reproduced with this model, whereas standard gradient diffusion calculations do not predict the dip in this profile. In this work for the first time an explanation is given for this phenomenon and the importance of a micromixing model is stressed. Also it is shown that the prediction of the PDF shape by the LMSE model is very satisfactory. Received on 27 October 1998     

K+ uptake by root systems grown in soil under salinity: I. A mathematical model

A novel theoretical model is proposed for K⁺ uptake by intact root systems from saline soil considering interactions with Na⁺, Ca²⁺ and Mg²⁺. The model assumes radial movement of ions towards the root governed by advection and diffusion flux mechanisms, and chemical exchange of the four cations according to Gapon isotherms, with Cl^? as the accompanying anion. Influx of K⁺ to the root surface is assumed as a function of its concentration in the soil solution at the root. This influx is governed by a saturable-cooperative term and a linear term for low and high K⁺ concentrations, respectively. Influx of Na⁺, above a critical value of its concentration, increases linearly with its concentration in the soil solution at the root surface. Uptake of Ca^{+ 2+} is controlled by the balance between influxes of anions and cations, which induces efflux of H⁺ or HCO ₃ ^? , and interacts with calcite in a calcareous soil. The model may provide information about the behavior of ions at the root-soil interface which cannot be measuredin situ.     

Efficient Algorithms for Modeling the Transport and Biodegradation of Chlorinated Ethenes in Groundwater

Predicting the fate of chlorinated ethenes in groundwater requires the solution of equations that describe both the transport and the biodegradation of the contaminants. Here, we present a model that accounts for (1) transport of chlorinated ethenes in flowing groundwater, (2) mass transfer of contaminants between mobile groundwater and stationary biofilms, and (3) diffusion and biodegradation within the biofilms. Equations for biodegradation kinetics account for biomass growth within the biofilms, the effect of hydrogen on dechlorination, and competitive inhibition between vinyl chloride and cis–dichloroethene. The overall model consists of coupled, non-linear, partial differential equations; solution of such a model is challenging and requires innovative numerical algorithms. We developed and tested two new numerical algorithms to solve the equations in the model; these are called system splitting with operator splitting (SSOS) and system splitting with Picard iteration (SSPI). We discuss the conditions under which one of these algorithms is superior to the other. The contributions of this paper are as follows: first, we believe that the mathematical model presented here is the first transport model that also accounts for diffusion and non-linear biodegradation of chlorinated ethenes in biofilms; second, the SSOS and SSPI are new computational algorithms developed specifically for problems of transport, mass transfer, and non-linear reaction; third, we have identified which of the two new algorithms is computationally more efficient for the case of chlorinated ethenes; and finally, we applied the model to compare the biodegradation behavior under diffusion-limited, metabolism-limited, and hydrogen-limited (donor-limited) conditions.     

Experimental study of thermally stratified unsteady flow by NMR-CT

Thermally stratified unsteady flow caused by two-dimensional surface discharge of warm water into a rectangular reservoir is investigated. Experimental study is focused on the rapidly developing thermal diffusion at small Richardson number.The basic objectives are to develop a measurement system for the unsteady flow phenomena and to study the interfacial mixing between a flowing layer of warm water and the underlying body of cold water.Mean velocity field measurement is carried out by using NMR-CT (Nuclear Magnetic Resonance — Computerized Tomography). It detects a quantitative flow image of any desired section in any direction of flow. Transient mean temperature profiles are obtained by fine thermocouple arrays and a microcomputer-based data acquisition system.Results show that the warm layer penetrates more rapidly into the cold layer at smaller Richardson number because of decrease instability. This is clearly verified by flow visualization using thymol blue solution. It is found that the transport of heat across the interface is more vigorous than that of momentum.     

Higher-order accurate implicit time integration schemes for transport problems

The present paper is concerned with the numerical solution of transient transport problems by means of spatial and temporal discretization methods. The generalized initial boundary value problem of various nonlinear transport phenomena like heat transfer or mass transport is discretized in space by p-finite elements. After finite element discretization, the resulting first-order semidiscrete balance has to be solved with respect to time. Next to the classical generalized-α integration method predicated on the Newmark approach and the evaluation at a generalized midpoint also implicit Runge–Kutta time integration schemes, are presented. Both families of finite difference-based integration schemes are derived for general first-order problems. In contrast to the above-mentioned algorithms, temporal discontinuous and continuous Galerkin methods evaluate the balance equation not at a selected time instant within the timestep, but in an integral sense over the whole time step interval. Therefore, the underlying semidiscrete balance and the continuity of the primary variables are weakly formulated within time steps and between time steps, respectively. Continuous Galerkin methods are obtained by the strong enforcement of the continuity condition as special cases. The introduction of a natural time coordinate allows for the application of standard higher-order temporal shape functions of the p-Lagrange type and the well-known Gau?–Legendre quadrature of associated time integrals. It is shown that arbitrary order accurate integration schemes can be developed within the framework of the proposed temporal p-Galerkin methods. Selected benchmark analyses of calcium diffusion demonstrate the properties of all three methods with respect to non-smooth initial or boundary conditions. Furthermore, the robustness of the present time integration schemes is also demonstrated for the highly nonlinear reaction–diffusion problem of calcium leaching, including the pronounced changes of the reaction term and non-smooth changes of Dirichlet boundary conditions of calcium dissolution.     

A physically based flux limiter for QUICK calculations of advective scalar transport

Transient, advective transport of a contaminant into a clean domain will exhibit a moving sharp front that separates contaminated and clean regions. Due to ‘numerical diffusion’—the combined effects of ‘cross‐wind diffusion’ and ‘artificial dispersion’—a numerical solution based on a first‐order (upwind) treatment will smear out the sharp front. The use of higher‐order schemes, e.g. QUICK (quadratic upwinding) reduces the smearing but can introduce non‐physical oscillations in the solution. A common approach to reduce numerical diffusion without oscillations is to use a scheme that blends low‐order and high‐order approximations of the advective transport. Typically, the blending is based on a parameter that measures the local monotonicity in the predicted scalar field. In this paper, an alternative approach is proposed for use in scalar transport problems where physical bounds C_Low?C?C_High on the scalar are known a priori. For this class of problems, the proposed scheme switches from a QUICK approximation to an upwind approximation whenever the predicted upwind nodal value falls outside of the physical range [C_Low, C_High]. On two‐dimensional steady‐state and one‐dimensional transient test problems predictions obtained with the proposed scheme are essentially indistinguishable from those obtained with monotonic flux‐limiter schemes. An analysis of the modified equation explains the observed performance of first‐ and second‐order time‐stepping schemes in predicting the advective transport of a step. In application to the transient two‐dimensional problem of contaminate transport into a streambed, predictions obtained with the proposed flux‐limiter scheme agree with those obtained with a scheme from the literature. Copyright © 2007 John Wiley & Sons, Ltd.     

Utilization of the method of characteristics to solve accurately two-dimensional transport problems by finite elements

A new finite element method is presented for the solution of two-dimensional transport problems. The method is based on a weighted residual formulation in which the method of characteristics is combined with the finite element method. This is achieved by orienting sides of the space-time elements joining the nodes at subsequent time levels along the characteristics of the pure advection equation associated with the transport problem. The method is capable of solving numerically the advection--diffusion equation without generating oscillations or numerical diffusion for the whole spectrum of dispersion from diffusion only through mixed dispersion to pure convection. The utility and accuracy of the method are demonstrated by a number of examples in two space dimensions and a comparison of the numerical results with the exact solution is presented in one case. A very favourable feature of the method is the capability of solving accurately advection dominated transport problems with very large time steps for which the Courant number is well over one.     

Convective Instability in Superposed Fluid and Porous Layers with Vertical Throughflow

A closed form solution to the convective instability in a composite system of fluid and porous layers with vertical throughflow is presented. The boundaries are considered to be rigid-permeable and insulating to temperature perturbations. Flow in the porous layer is governed by Darcy–Forchheimer equation and the Beavers–Joseph condition is applied at the interface between the fluid and the porous layer. In contrast to the single-layer system, it is found that destabilization due to throughflow arises, and the ratio of fluid layer thickness to porous layer thickness, , too, plays a crucial role in deciding the stability of the system depending on the Prandtl number.     

Parallel numerical simulation for the coupled problem of continuous flow electrophoresis

The performance of parallel subdomain method with overlapping is analysed in the case of the 3D coupled boundary‐value problem of continuous flow electrophoresis which is governed by Navier–Stokes equations coupled with convection–diffusion and potential equations. Convergence of parallel synchronous and asynchronous iterative algorithms is studied. Comparison between implemented explicit and implicit schemes for the transport equation is made using these algorithms and shows that both methods provide similar results and comparable performances. Copyright © 2007 John Wiley & Sons, Ltd.     

Influence of heat transfer and fluid flow on crack growth in multilayered porous/dense materials using XFEM: Application to Solid Oxide Fuel Cell like material design

An advanced numerical model is developed to investigate the influence of heat transfer and fluid flow on crack propagation in multi-layered porous materials. The fluid flow, governed by the Navier–Stokes and Darcy’s law, is discretized with the nonconforming Crouzeix–Raviart (CR) finite element method. A combination of Discontinuous Galerkin (DG) and Multi-Point Flux Approximation (MPFA) methods is used to solve the advection–diffusion heat transfer equation in the flow channel and in the fluid phase within the porous material. The crack is assumed to affect only the heat diffusion within the porous layer, therefore a time splitting technique is used to solve the heat transfer in the fluid and the solid phases separately. Thus, within the porous material, the crack induces a discontinuity of the temperature at the crack surfaces and a singularity of the flux at the crack tip. Conduction in the solid phase is solved using the eXtended Finite Element Method (XFEM) to better handle the discontinuities and singularities caused by the cracks. The XFEM is also used to solve the thermo-mechanical problem and to track the crack propagation. The multi-physics model is implemented then validated for the transient regime, this necessitated a post processing treatment in which, the stress intensity factors (SIF) are computed for each time step. The SIFs are then used in the crack propagation criterion and the crack orientation angle. The methodology seems to be robust accurate and the computational cost is reduced thanks to the XFEM.     

Large eddy simulation (2D) of spatially developing mixing layer using vortex‐in‐cell for flow field and filtered probability density function for scalar field

A large eddy simulation based on filtered vorticity transport equation has been coupled with filtered probability density function transport equation for scalar field, to predict the velocity and passive scalar fields. The filtered vorticity transport has been formulated using diffusion‐velocity method and then solved using the vortex method. The methodology has been tested on a spatially growing mixing layer using the two‐dimensional vortex‐in‐cell method in conjunction with both Smagorinsky and dynamic eddy viscosity subgrid scale models for an anisotropic flow. The transport equation for filtered probability density function is solved using the Lagrangian Monte‐Carlo method. The unresolved subgrid scale convective term in filtered density function transport is modelled using the gradient diffusion model. The unresolved subgrid scale mixing term is modelled using the modified Curl model. The effects of subgrid scale models on the vorticity contours, mean streamwise velocity profiles, root‐mean‐square velocity and vorticity fluctuations profiles and negative cross‐stream correlations are discussed. Also the characteristics of the passive scalar, i.e. mean concentration profiles, root‐mean‐square concentration fluctuations profiles and filtered probability density function are presented and compared with previous experimental and numerical works. The sensitivity of the results to the Schmidt number, constant in mixing frequency and inflow boundary conditions are discussed. Copyright © 2005 John Wiley & Sons, Ltd.