Model Reduction for Chemical Kinetics: An Optimization Approach
نویسندگان
چکیده
The kinetics of a detailed chemically reacting system can potentially be ®ery complex. Although the chemist may be interested in only a few species, the reaction model almost always in®ol®es a much larger number of species. Some of those species are radicals, which are ®ery reacti®e species and can be important intermediaries in the reaction scheme. A large number of elementary reactions can occur among the species; some of these reactions are fast and some are slow. The aim of simplified kinetics modeling is to deri®e the simplest reaction system which retains the essential features of the full system. An optimization-based method for reduction of the number of species and reactions in chemical kinetics models is described. Numerical results for se®eral reaction mechanisms illustrate the potential of this approach.
منابع مشابه
Kinetic Mechanism Reduction Using Genetic Algorithms, Case Study on H2/O2 Reaction
For large and complex reacting systems, computational efficiency becomes a critical issue in process simulation, optimization and model-based control. Mechanism simplification is often a necessity to improve computational speed. We present a novel approach to simplification of reaction networks that formulates the model reduction problem as an optimization problem and solves it using geneti...
متن کاملGeometric criteria for model reduction in chemical kinetics via optimization of trajectories
In previous work we proposed an approach for the approximation of slow invariant manifolds by computing trajectories as solutions of an optimization problem with respect to their initial values. The objective functional of the optimization problem is supposed to represent the extent of relaxation of chemical forces. Following these ideas we discuss this approach on the basis of results for thre...
متن کاملAn Optimization Model for Financial Resource Allocation Towards Seismic Risk Reduction
This paper presents a study on determining the degree of effectiveness of earthquake risk mitigation measures and how to prioritize such efforts in developing countries. In this paper a model is proposed for optimizing funds allocation towards risk reduction measures (building retrofitting) and reconstruction process after potential earthquakes in a regional level. The proposed model seeks opti...
متن کاملStimuli-responsive Biosynthesis of Gold Nanoparticles: Optimization, Kinetics, and Thermodynamics of Biosorption
Green nanotechnology with the goal of producing sustainable nanomaterials in an eco-friendly approach is becoming an increasing necessity for nanomanufacturing industries. In this regards, biosynthesis is well adopted as a viable method for producing benign nanoparticles for biomedical application. The present study aimed at optimization and study of the effects of external stimuli pH and gold ...
متن کاملLeaching of gold ores with high cyanicides: a physico-chemical modeling approach
Processing of gold ores with high sulfide minerals is problematic as they consume cyanide and reduce gold leaching. Optimization of gold leaching and cyanide consumption requires a methodology to estimate the amount of exposed cyanicides, their leaching kinetics, and speciation of cyanide complexes that consume the free cyanide and compete with gold. In this paper, a physico-chemical approach i...
متن کامل