Evaluation of weighted residual methods for the solution of the pellet equations: The orthogonal collocation,Galerkin, tau and least-squares methods

In recent years a number of publications have adopted the least-squares method for chemical reactor engineering problems such as the population balance equation, fixed bed reactors and pellet equations. Evaluation of the performance of the least-squares method compared to other weighted residual methods is therefore of interest. Thus, in the present study, numerical techniques in the family of weighted residual methods; the orthogonal collocation, Galerkin, tau, and least-squares methods, have been adopted to solve a non-linear comprehensive and highly coupled pellet problem. The methanol synthesis and the steam methane reforming process have been adopted for this study.Based on the residual of the governing equations, the orthogonal collocation method obtains the same accuracy as the Galerkin and tau methods. Moreover, the orthogonal collocation method is associated with the simplest algebra theory and thus holds the simplest implementation. Another benefit of the orthogonal collocation method is that the technique is more computational efficient than the other methods evaluated. The least-squares method does not obtain the same accuracy as the other weighted residual methods. In particular, the least-squares method is not suitable for strongly diffusion limited systems that give rise to steep gradients in the pellet. On the other side, considering the spectral–element framework, the least-squares method is less sensitive to the placement of the element boundaries than observed for the orthogonal collocation, Galerkin and tau methods.The present paper outlines the algebra of the weighted residual methods and illustrate the numerical solution techniques through a simplified pellet problem.     

Simultaneous optimization and solution of systems described by differential/algebraic equations

Engineering approaches to the solution of constrained variational problems often involve converting the problem into a nonlinear programming (NLP) problem and solving it using current NLP methods. These methods usually use a sequential optimization and solution strategy. We propose a method, using piecewise constant functions for the independent variables, that combines the technologies of quasi-Newton optimization algorithms and global spline collocation to simultaneously optimize and integrate systems described by differential/algebraic equations. A computer implementable algorithm is discussed and three test problems are solved. The algorithm allows the solution of a more general class of optimization problems than previous methods employing this strategy.     

ORTHOGONAL COLLOCATION IN CHEMICAL REACTION ENGINEERING

The orthogonal collocation method is used to obtain approximate solutions to the differential equations modeling chemical reactors. There are two ways to view applications of the orthogonal collocation method. In one view it is a numerical method for which the convergence to the exact answer can be seen as the approximation is refined in successive calculations by using more collocation points, which are similar to grid points in a finite difference method. Another viewpoint considers only the first approximation, which can often be found analytically, and which gives valuable insight to the qualitative behavior of the solution. The answers, however, are of uncertain accuracy, so that the calculation must be refined to obtain useful numbers. However, with experience and appropriate caution, the first approximation is often sufficient and is easy to obtain. Thus it is very often useful in engineering work, where valid approximations are accepted. We present both viewpoints here: we use the first approximation to gain insight into a problem and we refine the calculations to obtain numerical convergence to the exact result. In this later view the method is similar to and in direct competition with finite difference methods, and some of the references listed in the next section discuss the relative advantages of the orthogonal collocation method.     

ORTHOGONAL COLLOCATION IN CHEMICAL REACTION ENGINEERING

The orthogonal collocation method is used to obtain approximate solutions to the differential equations modeling chemical reactors. There are two ways to view applications of the orthogonal collocation method. In one view it is a numerical method for which the convergence to the exact answer can be seen as the approximation is refined in successive calculations by using more collocation points, which are similar to grid points in a finite difference method. Another viewpoint considers only the first approximation, which can often be found analytically, and which gives valuable insight to the qualitative behavior of the solution. The answers, however, are of uncertain accuracy, so that the calculation must be refined to obtain useful numbers. However, with experience and appropriate caution, the first approximation is often sufficient and is easy to obtain. Thus it is very often useful in engineering work, where valid approximations are accepted. We present both viewpoints here: we use the first approximation to gain insight into a problem and we refine the calculations to obtain numerical convergence to the exact result. In this later view the method is similar to and in direct competition with finite difference methods, and some of the references listed in the next section discuss the relative advantages of the orthogonal collocation method.     

Numerical simulation of a pressure swing air separation systemndasha comparative study of finite difference and collocation methods

The efficiency of three different numerical methods (single and double collocation and 3-point central finite difference) is compared for the solution of the set of partial differential equations describing the performance of a pressure swing adsorption (PSA) system for air separation on a carbon molecular sieve. It is shown that in terms of computer time there is little difference between single and double collocation methods but for comparable accuracy both these methods are very much faster than the finite difference method.     

Simulation of packed-bed separation processes using orthogonal collocation

The two-point boundary value problem resulting from the heat and material balance equations of a packed separation column are solved using polynomial approximation techniques. The model equations are based on the two-film theory of mass transfer. The resulting partial differential equations are first reduced to ordinary differential equations and then integrated using semi-implicit Runge-Kutta method of integration. Application of orthogonal collocation simplifies the solution of the two-point boundary value problem. For the examples studied, the algorithm is found to converge rapidly with respect to the number of collocation points used in the polynomial approximation.     

FINITE ELEMENT ANALYSIS FOR LAMINAR FLOW AND HEAT TRANSFER IN FINITE ROD BUNDLES

This investigation deals with the application of finite element method to solve the thermohydraulic problem of laminar fully developed flow in the interior and wall sub-channels of finite fuel rod bundles. A variational principle has been used for the solution of the momentum and energy equations. Wall shear stress and temperature distributions, ƒRe and Nusselt numbers are obtained for the sub-channels of different configurations. The results are compared with solutions generated by collocation and finite difference methods.     

FINITE ELEMENT ANALYSIS FOR LAMINAR FLOW AND HEAT TRANSFER IN FINITE ROD BUNDLES

This investigation deals with the application of finite element method to solve the thermohydraulic problem of laminar fully developed flow in the interior and wall sub-channels of finite fuel rod bundles. A variational principle has been used for the solution of the momentum and energy equations. Wall shear stress and temperature distributions, ?Re and Nusselt numbers are obtained for the sub-channels of different configurations. The results are compared with solutions generated by collocation and finite difference methods.     

Computational models for cylindrical catalyst particles

A study is made of computational methods for predicting the performance of cylindrical catalyst particles in reactions with nonlinear kinetics. Accurate two-dimensional collocation solutions are obtained and used to test simplified solution methods. A novel parametric integration method is used to traverse the region of multiple solutions. The local stability of several states is determined.     

Simulation and Optimization of an Adiabatic Multi‐Bed Catalytic Reactor for the Oxidation of SO2

A software package was developed for the simulation and optimization of a multi‐bed adiabatic reactor for the catalytic oxidation of SO₂, using a heterogeneous plug flow model. The orthogonal collocation (OC) technique with up to eight collocation points was used for the solution of a nonlinear, two‐point boundary value differential equation for the catalyst particle, and it was shown that the use of the OC technique with two collocation points can describe the system well. Because of the nonlinear behavior of the effectiveness factor along the bed, optimal catalyst distribution between the beds and corresponding inlet temperatures were determined by two methods, including: the use of (1) intrinsic or (2) actual rate of reaction in the optimization criteria. The results showed that for the second case, the minimum amount of the catalyst can be reached at lower temperatures, the amount of catalyst required is always less, and the number of beds is greater than or equal to that of the first case.     

用正交配置法求解血液透析超滤的传质动力学模型

提出了血液透析、血液超滤和血液透析超滤过程传质的通用模型,并利用正交配置技术分析了影响传质速率的各种因素.结果表明,采用正交配置法进行上述传质过程的模拟时,简单的三点配置即与解析解的结果接近.采用正交配置法比有限差分法简单、快速和准确.     

Generalized linear driving force approximation for adsorption of multicomponent mixtures

This work deals with the development of efficient numerical tools for the solution of diffusion dominated parabolic partial differential equations. This study finds its application in the modeling of the intraparticle mass balance necessary for describing dynamic adsorption processes.The orthogonal collocation method is proposed as the basis for developing generalized linear driving force approximations for adsorption and desorption of multicomponent mixtures in a single particle, independently of the mass transport model adopted. Based on this approach, it was possible to derive some approximations previously obtained from the analytical series of the homogeneous diffusion equation.Orthogonal collocation is also compared to other numerical methods found in the literature, using both the homogeneous diffusion and the dusty-gas mass transport models. The results show that orthogonal collocation is the more consistent approach.     

Spectral filtering for improved performance of collocation discretization methods

Spectral filtering methods are investigated for reducing the Gibbs oscillations that result when discontinuous functions are projected onto globally defined trial function expansions. Several physical-space filters are studied to examine which is best suited to high-degree, mixed collocation methods used for time integration of non-linear boundary value problems with piece-wise continuous, time-dependent boundary conditions. Accuracy of the filtered global collocation methods relative to the non-filtered approaches is both in terms of point-wise and norm-wise solution convergence, making the filtered global collocation approach a potential alternative to spline formulations for some time integration applications.     

Solution of diffusion–dispersion models using a computationally efficient technique of orthogonal collocation on finite elements with cubic Hermite as basis

In this paper, linear and non linear diffusion–dispersion models involving fluid flow through porous cylindrical particles are solved using orthogonal collocation on finite elements with cubic Hermite as basis. The technique involves partitioning of axial domain into equal elements and then orthogonal collocation method with cubic Hermite as basis function is applied within each element. Exit concentration profiles are drawn for Peclet numbers ranging from 0 (perfect mixing) to ∞ (perfect displacement). Proposed technique is computationally efficient, stable and yields accurate solution, even for nonlinear stiff problem. Correlation with industrial parameters is also presented.     

Generalized initialization for the dynamic simulation and optimization of grade transition processes using two-dimensional collocation

Optimization modeling tools are essential to determine optimal design specifications and operation conditions of polymerization processes, especially when quality indices based on molecular weight distributions (MWDs) must be enforced. This study proposes a generalized MWD-based optimization strategy using orthogonal collocation in two dimensions, which can capture the dynamic features of MWDs accurately. To enable the strategy, this study considers generalized initialization methods for large-scale simulation and optimization. Here, a homotopy method based on intermediate solutions is adopted to generate initial values for general steady-state simulation models, starting from an arbitrary known solution for any steady-state simulation model. For dynamic simulation models, the response of a first-order linear system is adopted to initialize the state variables. Case studies show the effectiveness of this procedure to enable systematic, reliable, and efficient solution of the optimization problem.     

基于全局正交配置的非线性预测控制算法

针对非线性预测控制(NMPC)在线优化计算量大这一关键问题,提出一种基于全局正交配置的非线性预测控制算法。该算法以高阶插值正交多项式为基函数同时配置优化时域内的状态变量和控制变量,将连续动态优化问题转化为非线性规划问题(NLP)求解。全局正交配置可以使用较少的配置点而获得较高的逼近精度,这样即使NMPC使用很长的优化时域,离散化后得到的NLP问题的规模也比较小,能够有效地降低在线优化计算量。最后,以连续聚合反应过程为例验证了算法的有效性。     

Modelling of non-catalytic gas—solid reactions—I. Transient analysis of the particle—pellet model

A transient analysis of the problem of non-catalytic gas—solid reaction based on the particle—pellet model, which considers the particulate nature of the pellet and includes the external transport resistances, is presented. The method of solution of the resulting non-linear partial differential equations is based on the orthogonal collocation technique. The transient model has been compared with the pseudo-steady analysis of the problem. The effect of various parameters on the temperature profiles in the pellet and the conversion of the solid reactant has been discussed.     

Solving partial differential equations of gas–solid reactions by orthogonal collocation

In this work the solution of the coupled partial differential equations for noncatalytic gas–solid reactions has been considered by orthogonal collocation. First of all, by an integral transformation and then by applying the orthogonal collocation method, these partial differential equations are converted to the ordinary differential equations. Then the equations are solved and the conversion–time profiles are obtained. The solution of the equations for volume reaction model, grain model and grain model with product layer resistance, modified grain model, random pore model, nucleation model and reaction of two gas with one solid has been presented in this work. The orthogonal collocation is a rapid method for solving of these equations and shows a good accuracy with respect to other solution techniques in the literature.     

Diffusiophoresis of a colloidal sphere in nonelectrolyte gradients in a circular cylindrical pore

The problem of the diffusiophoretic motion of a spherical particle in a fluid solution of a nonionic solute along the centerline of a circular cylindrical pore is studied theoretically in the quasisteady limit of negligible Reynolds and Peclet numbers. The imposed solute concentration gradient is uniform and parallel to the pore wall, which may be either impermeable to the solute molecules or prescribed with the far-field concentration distribution. The particle-solute interaction layer at the particle surface is assumed to be thin relative to the particle radius and to the particle-wall gap width, but the polarization effect of the diffuse solute in the thin interfacial layer caused by the strong adsorption of the solute is incorporated. The presence of the pore wall causes two basic effects on the particle velocity: first, the local solute concentration gradients on the particle surface are altered by the wall, thereby speeding up or slowing down the particle; secondly, the wall increases viscous retardation of the moving particle. To solve the equations of conservation of mass and momentum, the general solutions are constructed from the fundamental solutions in both cylindrical and spherical coordinates. The boundary conditions are enforced first at the pore wall by the Fourier transforms and then on the particle surface by a collocation technique. Numerical results for the diffusiophoretic velocity of the particle relative to that under identical conditions in an unbounded fluid solution are presented for various values of the relaxation parameter of the particle as well as the relative separation distance between the particle and the pore wall. The collocation results agree well with the approximate analytical solution obtained by using a method of reflections. The wall-corrected particle velocity depends on the surface properties of the particle, the ratio of particle-to-pore radii, and the solutal boundary condition at the wall. In general, the boundary effect on diffusiophoresis is quite significant and complicated.