Invariant grids for reaction kinetics
نویسندگان
چکیده
In this paper, we review the construction of low-dimensional manifolds of reduced description for equations of chemical kinetics from the standpoint of the method of invariant manifold (MIM). MIM is based on a formulation of the condition of invariance as an equation, and its solution by Newton iterations. A grid-based version of MIM is developed. Generalizations to open systems are suggested. The set of methods covered makes it possible to effectively reduce description in chemical kinetics. The most essential new element of this paper is the systematic consideration of a discrete analogue of the slow (stable) positively invariant manifolds for dissipative systems, invariant grids. We describe the Newton method and the relaxation method for the invariant grids construction. The problem of the grid correction is fully decomposed into the problems of the grid’s nodes correction. The edges between the nodes appears only in the calculation of the tangent spaces. This fact determines high computational efficiency of the invariant grids method.
منابع مشابه
The Role of Thermodynamics in Model Reduction when Using Invariant Grids
In the present work, we develop in detail the process leading to reduction of models in chemical kinetics when using the Method of Invariant Grids (MIG). To this end, reduced models (invariant grids) are obtained by refining initial approximations of slow invariant manifolds, and used for integrating smaller and less stiff systems of equations capable to recover the detailed description with hi...
متن کاملComparison of Invariant Manifolds for Model Reduction in Chemical Kinetics
A modern approach to model reduction in chemical kinetics is often based on the notion of slow invariant manifold. The goal of this paper is to give a comparison of various methods of construction of slow invariant manifolds using a simple Michaelis-Menten catalytic reaction. We explore a recently introduced Method of Invariant Grids (MIG) for iteratively solving the invariance equation. Variou...
متن کاملQuasi-equilibrium grid algorithm: Geometric construction for model reduction
The Method of Invariant Grid (MIG) is an iterative procedure for model reduction in chemical kinetics which is based on the notion of Slow Invariant Manifold (SIM) [1]-[4]. Important role, in that method, is played by the initial grid which, once refined, gives a description of the invariant manifold: the invariant grid. A convenient way to get a first approximation of the SIM is given by the S...
متن کاملKinetics and thermodynamics of the esterification reaction according to the Langmuir-Hinshelwood mechanism
In this work, kinetics and thermodynamics of esterification reaction were studied. This research investigated the esterification reaction between methanol and acidified oil catalyzed by sulfonated cation exchange resin and proposed a new rate equation for consideration of kinetics of this reaction according to the Langmuir-Hinshelwood mechanism. Thermodynamics and kinetics parameters were calcu...
متن کاملKinetics and thermodynamics of the esterification reaction according to the Langmuir-Hinshelwood mechanism
In this work, kinetics and thermodynamics of esterification reaction were studied. This research investigated the esterification reaction between methanol and acidified oil catalyzed by sulfonated cation exchange resin and proposed a new rate equation for consideration of kinetics of this reaction according to the Langmuir-Hinshelwood mechanism. Thermodynamics and kinetics parameters were calcu...
متن کامل