Chemical reaction model

Last updated

Chemical reaction models transform physical knowledge into a mathematical formulation that can be utilized in computational simulation of practical problems in chemical engineering. Computer simulation provides the flexibility to study chemical processes under a wide range of conditions. Modeling of a chemical reaction involves solving conservation equations describing convection, diffusion, and reaction source for each component species.

Contents

Species transport equation

Ri is the net rate of production of species i by chemical reaction and Si is the rate of creation by addition from the dispersed phase and the user defined source. Ji is the diffusion flux of species i, which arises due to concentration gradients and differs in both laminar and turbulent flows. In turbulent flows, computational fluid dynamics also considers the effects of turbulent diffusivity. The net source of chemical species i due to reaction, Ri which appeared as the source term in the species transport equation is computed as the sum of the reaction sources over the NR reactions among the species.

Reaction models

These reaction rates R can be calculated by following models:

  1. Laminar finite rate model
  2. Eddy dissipation model
  3. Eddy dissipation concept

Laminar finite rate model

The laminar finite rate model computes the chemical source terms using the Arrhenius expressions and ignores turbulence fluctuations. This model provides with the exact solution for laminar flames but gives inaccurate solution for turbulent flames, in which turbulence highly affects the chemistry reaction rates, due to highly non-linear Arrhenius chemical kinetics. However this model may be accurate for combustion with small turbulence fluctuations, for example supersonic flames.

Eddy dissipation model

The eddy dissipation model or the Magnussen model, based on the work of Magnussen and Hjertager, is a turbulent-chemistry reaction model. Most fuels are fast burning and the overall rate of reaction is controlled by turbulence mixing. In the non-premixed flames, turbulence slowly mixes the fuel and oxidizer into the reaction zones where they burn quickly. In premixed flames the turbulence slowly mixes cold reactants and hot products into the reaction zones where reaction occurs rapidly. In such cases the combustion is said to be mixing-limited, and the complex and often unknown chemical kinetics can be safely neglected. In this model, the chemical reaction is governed by large eddy mixing time scale. Combustion initiates whenever there is turbulence present in the flow. It does not need an ignition source to initiate the combustion. This type of model is valid for the non-premixed combustion, but for the premixed flames the reactant is assumed to burn at the moment it enters the computation model, which is a shortcoming of this model as in practice the reactant needs some time to get to the ignition temperature to initiate the combustion.

Eddy dissipation concept

The eddy dissipation concept (EDC) model is an extension of the eddy dissipation model to include detailed chemical mechanism in turbulent flows. The EDC model attempts to incorporate the significance of fine structures in a turbulent reacting flow in which combustion is important. EDC has been proven efficient without the need for changing the constants for a great variety of premixed and diffusion controlled combustion problems, both where the chemical kinetics is faster than the overall fine structure mixing as well as in cases where the chemical kinetics has a dominating influence.

Related Research Articles

In fluid dynamics, turbulence or turbulent flow is fluid motion characterized by chaotic changes in pressure and flow velocity. It is in contrast to a laminar flow, which occurs when a fluid flows in parallel layers, with no disruption between those layers.

<span class="mw-page-title-main">Flame</span> Visible, gaseous part of a fire

A flame is the visible, gaseous part of a fire. It is caused by a highly exothermic chemical reaction taking place in a thin zone. When flames are hot enough to have ionized gaseous components of sufficient density they are then considered plasma.

Chemical kinetics, also known as reaction kinetics, is the branch of physical chemistry that is concerned with understanding the rates of chemical reactions. It is to be contrasted with chemical thermodynamics, which deals with the direction in which a reaction occurs but in itself tells nothing about its rate. Chemical kinetics includes investigations of how experimental conditions influence the speed of a chemical reaction and yield information about the reaction's mechanism and transition states, as well as the construction of mathematical models that also can describe the characteristics of a chemical reaction.

<span class="mw-page-title-main">Diffusion flame</span>

In combustion, a diffusion flame is a flame in which the oxidizer and fuel are separated before burning. Contrary to its name, a diffusion flame involves both diffusion and convection processes. The name diffusion flame was first suggested by S.P. Burke and T.E.W. Schumann in 1928, to differentiate from premixed flame where fuel and oxidizer are premixed prior to burning. The diffusion flame is also referred to as nonpremixed flame. The burning rate is however still limited by the rate of diffusion. Diffusion flames tend to burn slower and to produce more soot than premixed flames because there may not be sufficient oxidizer for the reaction to go to completion, although there are some exceptions to the rule. The soot typically produced in a diffusion flame becomes incandescent from the heat of the flame and lends the flame its readily identifiable orange-yellow color. Diffusion flames tend to have a less-localized flame front than premixed flames.

<span class="mw-page-title-main">Premixed flame</span>

A premixed flame is a flame formed under certain conditions during the combustion of a premixed charge of fuel and oxidiser. Since the fuel and oxidiser—the key chemical reactants of combustion—are available throughout a homogeneous stoichiometric premixed charge, the combustion process once initiated sustains itself by way of its own heat release. The majority of the chemical transformation in such a combustion process occurs primarily in a thin interfacial region which separates the unburned and the burned gases. The premixed flame interface propagates through the mixture until the entire charge is depleted. The propagation speed of a premixed flame is known as the flame speed which depends on the convection-diffusion-reaction balance within the flame, i.e. on its inner chemical structure. The premixed flame is characterised as laminar or turbulent depending on the velocity distribution in the unburned pre-mixture.

Turbulent diffusion is the transport of mass, heat, or momentum within a system due to random and chaotic time dependent motions. It occurs when turbulent fluid systems reach critical conditions in response to shear flow, which results from a combination of steep concentration gradients, density gradients, and high velocities. It occurs much more rapidly than molecular diffusion and is therefore extremely important for problems concerning mixing and transport in systems dealing with combustion, contaminants, dissolved oxygen, and solutions in industry. In these fields, turbulent diffusion acts as an excellent process for quickly reducing the concentrations of a species in a fluid or environment, in cases where this is needed for rapid mixing during processing, or rapid pollutant or contaminant reduction for safety.

In combustion engineering and explosion studies, the Markstein number characterizes the effect of local heat release of a propagating flame on variations in the surface topology along the flame and the associated local flame front curvature. The dimensionless Markstein number is defined as:

The Sugden Award is an annual award for contributions to combustion research. The prize is awarded by the British Section of The Combustion Institute for the published paper with at least one British Section member as author, which makes the most significant contribution to combustion research. The prize is named after Sir Morris Sugden.

Laminar flame speed is an intrinsic characteristic of premixed combustible mixtures. It is the speed at which an un-stretched laminar flame will propagate through a quiescent mixture of unburned reactants. Laminar flame speed is given the symbol sL. According to the thermal flame theory of Mallard and Le Chatelier, the un-stretched laminar flame speed is dependent on only three properties of a chemical mixture: the thermal diffusivity of the mixture, the reaction rate of the mixture and the temperature through the flame zone:

A laminar flow reactor (LFR) is a type of chemical reactor that uses laminar flow to control reaction rate, and/or reaction distribution. LFR is generally a long tube with constant diameter that is kept at constant temperature. Reactants are injected at one end and products are collected and monitored at the other. Laminar flow reactors are often used to study an isolated elementary reaction or multi-step reaction mechanism.

Magnussen model is a popular method for computing reaction rates as a function of both mean concentrations and turbulence levels. Originally developed for combustion, it can also be used for liquid reactions by tuning some of its parameters. The model consists of rates calculated by two primary means. An Arrhenius, or kinetic rate, , for species in reaction , is governed by the local mean species concentrations and temperature in the following way:

The eddy break-up model (EBU) is used in combustion engineering. Combustion modeling has a wide range of applications. In most of the combustion systems, fuel and oxygen are separately supplied in the combustion chamber. Due to this, chemical reaction and combustion occur simultaneously in the combustion chamber. However, the rate of the chemical reaction is faster than the rate of mixing fuel and oxygen. Therefore, that rate of combustion is controlled by rate of mixing. Such cases, where formation of pre-mixture is difficult, are called diffusion combustion or diffusion flames.

Combustion models for CFD refers to combustion models for computational fluid dynamics. Combustion is defined as a chemical reaction in which a hydrocarbon fuel reacts with an oxidant to form products, accompanied with the release of energy in the form of heat. Being the integral part of various engineering applications like: internal combustion engines, aircraft engines, rocket engines, furnaces, and power station combustors, combustion manifests itself as a wide domain during the design, analysis and performance characteristics stages of the above-mentioned applications. With the added complexity of chemical kinetics and achieving reacting flow mixture environment, proper modeling physics has to be incorporated during computational fluid dynamic (CFD) simulations of combustion. Hence the following discussion presents a general outline of the various adequate models incorporated with the Computational fluid dynamic code to model the process of combustion.

The laminar flamelet model is one of the methods of modelling turbulent combustions apart from SCRS, eddy flamelet model and others. Combustion is a very important thermochemical process with significant material and aerodynamic implications and thus CFD modeling of combustion has become indispensable. The laminar flamelet model is basically for non pre-mixed fuel.

In combustion, the Karlovitz number is defined as the ratio of chemical time scale to Kolmogorov time scale , named after Béla Karlovitz. The number reads as

Paul Andrews Libby was a professor of mechanical and aerospace engineering at the University of California, San Diego, a specialist in the field of combustion and aerospace engineering.

Activation energy asymptotics (AEA), also known as large activation energy asymptotics, is an asymptotic analysis used in the combustion field utilizing the fact that the reaction rate is extremely sensitive to temperature changes due to the large activation energy of the chemical reaction.

In combustion, flame stretch is a quantity which measures the amount of stretch of the flame surface due to curvature and due to the outer velocity field strain. The concept of flame stretch was introduced by Karlovitz in 1953. George H. Markstein studied flame stretch by treating the flame surface as a hydrodynamic discontinuity. The flame stretch is also discussed by Bernard Lewis and Guenther von Elbe in their book. All these discussions treated flame stretch as an effect of flow velocity gradients. The stretch can be found even if there is no velocity gradient, but due to the flame curvature. So, the definition required a more general formulation and its precise definition was first introduced by Forman A. Williams in 1975 as the ratio of rate of change of flame surface area to the area itself

In combustion, Burke–Schumann limit, or large Damköhler number limit, is the limit of infinitely fast chemistry, named after S.P. Burke and T.E.W. Schumann, due to their pioneering work on Burke–Schumann flame. One important conclusion of infinitely fast chemistry is the non-co-existence of fuel and oxidizer simultaneously except in a thin reaction sheet. The inner structure of the reaction sheet is described by Liñán's equation.

David S-K Ting is a Canadian academic, author and researcher. He is a professor of mechanical, automotive & materials engineering at the University of Windsor. He is the founder of the Turbulence & Energy Laboratory.

References