Today’s market opportunities for combustion systems require focus on high-efficiency, low emissions and fuel-flexibility. In three previous white papers , we have discussed how use of detailed chemical kinetics in combustion simulation can provide accurate emissions predictions, simulate fuel effects and help gain insight into instability phenomena like Lean Blow Off (LBO). All of these topics focus on the use of high-fidelity chemistry simulation models for advanced combustion simulation by using highly accurate and detailed kinetics mechanisms. This white paper describes what a detailed kinetics mechanism is, how it is developed and validated and how it can be used in high-fidelity combustion simulation models to accelerate advanced combustion technology development.
The document summarizes the kinetic molecular theory, which proposes that all matter is composed of tiny particles called atoms and molecules that are in constant motion. It traces the origins of the theory back to Democritus in ancient Greece and details how it developed with more evidence over centuries. Key aspects covered include the definition of atoms and molecules, different states of matter (solid, liquid, gas), phases like vapor and plasma, and how temperature relates to the kinetic energy and motion of molecules.
The 5 principles of kinetic molecular theory state that: gases are made of particles that are far apart with mostly empty space, accounting for their low density and compressibility; particles collide elastically without losing kinetic energy, maintaining a constant temperature; particles are in constant random motion overcoming interparticle attractions except at low temperatures; there are no attractive or repulsive forces between particles, allowing expansion and fluidity; and the average kinetic energy of particles depends on temperature.
The document summarizes key concepts about rates of reaction from collision theory and kinetic molecular theory. It discusses how the rate of a reaction can be measured by changes in concentration over time and defines instantaneous and average rates. Factors that affect the rate of reaction are concentration, surface area, temperature, and catalysts. Increasing concentration, surface area, or temperature increases the frequency and successful energy of collisions between reactant particles according to collision theory. Catalysts increase the reaction rate by lowering the activation energy needed for reactions.
The document summarizes the kinetic molecular theory and gas laws. It explains that kinetic molecular theory models gases as particles in constant, random motion that exert pressure during collisions. It describes the gas laws of Boyle's law, Charles' law, Gay-Lussac's law, Avogadro's hypothesis, and Dalton's law of partial pressures which relate the variables of pressure, volume, temperature, and moles of gas. Examples are provided to illustrate applications of the gas laws.
This document provides instructions for using a Gizmo simulation called the Collision Theory Gizmo to explore factors that affect the rate of chemical reactions. The factors explored include temperature, surface area, concentration, and catalysts. Through a series of activities, students make predictions, collect data from the simulation at varying conditions, analyze their results, and draw conclusions about how changing each factor impacts the reaction rate. They apply their learning to explain real-world examples like why paper must be heated to start burning.
Chapter 10.1 The Kinetic-Molecular TheoryChris Foltz
The document describes the kinetic molecular theory of gases and its assumptions: gases are made of particles in continuous random motion with empty space between them, particles undergo elastic collisions, and there are no interparticle forces. It explains how this theory accounts for gas properties like expansion, low density, compressibility, diffusion, and effusion. Real gases can deviate from ideal behavior at high pressures and low temperatures where intermolecular forces become significant.
Rate of reaction =measure rate and intro and collision theoryMRSMPC
This document discusses average and instantaneous rates of reaction and how to determine them from a graph. It also discusses collision theory and how factors like temperature, concentration, particle size, and catalysts affect the rate of a reaction according to this theory. Collision theory states that for a reaction to occur particles must collide with enough energy to overcome the activation energy barrier. These factors influence the rate by increasing the frequency and effectiveness of collisions between reacting particles.
The document discusses collision theory and the factors that affect the rate of reaction. It states that as the frequency of collisions between particles increases, so too does the frequency of effective collisions, leading to an increased rate of reaction. Several factors are described that can increase the collision frequency, such as decreasing particle size, increasing concentration, raising temperature, or increasing pressure. Catalysts also provide an alternative reaction pathway requiring less activation energy.
The document summarizes the kinetic molecular theory, which proposes that all matter is composed of tiny particles called atoms and molecules that are in constant motion. It traces the origins of the theory back to Democritus in ancient Greece and details how it developed with more evidence over centuries. Key aspects covered include the definition of atoms and molecules, different states of matter (solid, liquid, gas), phases like vapor and plasma, and how temperature relates to the kinetic energy and motion of molecules.
The 5 principles of kinetic molecular theory state that: gases are made of particles that are far apart with mostly empty space, accounting for their low density and compressibility; particles collide elastically without losing kinetic energy, maintaining a constant temperature; particles are in constant random motion overcoming interparticle attractions except at low temperatures; there are no attractive or repulsive forces between particles, allowing expansion and fluidity; and the average kinetic energy of particles depends on temperature.
The document summarizes key concepts about rates of reaction from collision theory and kinetic molecular theory. It discusses how the rate of a reaction can be measured by changes in concentration over time and defines instantaneous and average rates. Factors that affect the rate of reaction are concentration, surface area, temperature, and catalysts. Increasing concentration, surface area, or temperature increases the frequency and successful energy of collisions between reactant particles according to collision theory. Catalysts increase the reaction rate by lowering the activation energy needed for reactions.
The document summarizes the kinetic molecular theory and gas laws. It explains that kinetic molecular theory models gases as particles in constant, random motion that exert pressure during collisions. It describes the gas laws of Boyle's law, Charles' law, Gay-Lussac's law, Avogadro's hypothesis, and Dalton's law of partial pressures which relate the variables of pressure, volume, temperature, and moles of gas. Examples are provided to illustrate applications of the gas laws.
This document provides instructions for using a Gizmo simulation called the Collision Theory Gizmo to explore factors that affect the rate of chemical reactions. The factors explored include temperature, surface area, concentration, and catalysts. Through a series of activities, students make predictions, collect data from the simulation at varying conditions, analyze their results, and draw conclusions about how changing each factor impacts the reaction rate. They apply their learning to explain real-world examples like why paper must be heated to start burning.
Chapter 10.1 The Kinetic-Molecular TheoryChris Foltz
The document describes the kinetic molecular theory of gases and its assumptions: gases are made of particles in continuous random motion with empty space between them, particles undergo elastic collisions, and there are no interparticle forces. It explains how this theory accounts for gas properties like expansion, low density, compressibility, diffusion, and effusion. Real gases can deviate from ideal behavior at high pressures and low temperatures where intermolecular forces become significant.
Rate of reaction =measure rate and intro and collision theoryMRSMPC
This document discusses average and instantaneous rates of reaction and how to determine them from a graph. It also discusses collision theory and how factors like temperature, concentration, particle size, and catalysts affect the rate of a reaction according to this theory. Collision theory states that for a reaction to occur particles must collide with enough energy to overcome the activation energy barrier. These factors influence the rate by increasing the frequency and effectiveness of collisions between reacting particles.
The document discusses collision theory and the factors that affect the rate of reaction. It states that as the frequency of collisions between particles increases, so too does the frequency of effective collisions, leading to an increased rate of reaction. Several factors are described that can increase the collision frequency, such as decreasing particle size, increasing concentration, raising temperature, or increasing pressure. Catalysts also provide an alternative reaction pathway requiring less activation energy.
Collision theory and transition state theory explain how chemical reactions occur and why reaction rates differ. Collision theory, proposed independently by Max Trautz and William Lewis in 1916-1918, qualitatively explains chemical reactions. Transition state theory, developed by Henry Eyring in 1935, describes an activated complex or transition state that forms between reactants and products. For a reaction to occur, the transition state must have sufficient concentration and break apart to form products rather than reforming reactants.
Higher temperatures increase the rate of reaction by providing particles with more kinetic energy, leading to more frequent and more energetic collisions that are more likely to exceed the activation energy needed for the reaction to occur. Specifically, for every 10 degree C rise in temperature, the rate of reaction doubles and the time taken halves, as increased particle energy from heat causes more collisions per unit time and a greater chance of particles reaching the activation energy required to react upon colliding.
Collision theory states that reactions occur when particles collide and have enough energy for a successful collision. The rate of reaction depends on the number of effective collisions between particles, with more effective collisions generally leading to a faster reaction, although other factors can also influence the reaction rate.
Includes the principles of the KMT and their application to molecular behavior.
**More good stuff available at:
www.wsautter.com
and
http://www.youtube.com/results?search_query=wnsautter&aq=f
Collision theory states that for a reaction to occur, particles must collide and the collision must provide enough energy to overcome the activation energy barrier. Reactions with a lower activation energy are more likely to occur. Increasing concentration, temperature, or surface area increases the rate of reaction by providing more opportunities for collisions that can surpass the activation energy. Catalysts also increase reaction rate by lowering the activation energy required.
Chemical reactions occur when new substances are formed from the collision of particles with sufficient energy and alignment. The rate of chemical reactions can be affected by several factors, including surface area, concentration, temperature, and catalysts. Increasing the surface area, concentration, or temperature of reactants increases the number of collisions and reaction rate. In industry, increasing the reaction rate is often advantageous to make products more efficiently.
The document discusses the rate of chemical reactions and factors that affect it. It provides examples of reactions that occur at different rates and how rate is calculated. The average rate and instantaneous rate are defined. Experiments are described to determine the effect of surface area, concentration, temperature, catalyst, and pressure on the reaction rate. The concept of effective collision is introduced, where particles must collide with sufficient energy and correct orientation for a reaction to occur. Factors that increase collision frequency or lower activation energy can increase the reaction rate.
Chem II - Kinetic Molecular Theory of Gases (Liquids and Solids)Lumen Learning
The document discusses the kinetic molecular theory of gases and its assumptions. It explains that gas molecules are in constant random motion, creating pressure through collisions with container walls. Pressure increases if volume decreases but temperature and moles remain constant due to more collisions per unit area. Temperature is a measure of average kinetic energy; higher temperature means higher average velocity and more collisions, transferring more energy to container walls. The theory relates macroscopic gas properties like pressure, volume and temperature to microscopic molecular behavior.
1. The kinetic molecular theory describes matter as being made up of tiny particles called atoms and molecules that are in constant motion.
2. Atoms and molecules interact through attractive forces, with solids having the strongest forces and gases having the weakest.
3. The phases of matter - solid, liquid, gas - can be understood in terms of the motion and interaction of their molecules or atoms. Solids have fixed positions while gases have freely moving particles.
Conférence présentée par GUIBERT Nicolas, POULET Florian et SIMON Camille
Nous allons détailler les différentes méthodes (algorithmes, formules, …) pour simuler les collisions dans les jeux vidéo et autre environnement virtuel. Nous allons entre autre comparer leurs points forts/faibles et leurs cadres d’utilisation. Les algorithmes et des exemples de leur implémentation seront aussi présentés.
Recent Advances in Fuel Chemistry Permit Novel Design ApproachesReaction Design
Today’s combustion equipment market poses significant challenges with the rapidly changing fuels landscape, stricter emissions regulations and tight economic constraints. In the first paper of this series, we discussed how Computational Fluid Dynamics (CFD) alone is not providing the combustion simulation value required in today’s business environment because of CFD’s inherent limitations in handling complex combustion chemistry. In this paper, we will describe how the simulation of real fuel behavior has been achieved through recent advances in our understanding of detailed combustion chemistry and pollutant emissions formation.
Artificial intelligence-based software has been used for over 15 years to optimize fossil fuel power plant boiler operations by reducing nitrogen oxide emissions and improving efficiency. The technology has evolved from early advisory systems to current closed-loop applications that can optimize the entire boiler process. Boiler optimization now aims to address more diverse goals, like efficiency improvements, integrating renewable energy, and complying with new regulations. Modern systems use hybrid approaches combining neural networks, model predictive control, and expert rules to provide enhanced transparency and customizable solutions for power producers.
Artificial intelligence-based software has been used for over 15 years to optimize fossil fuel power plant boiler operations by reducing nitrogen oxide emissions and improving efficiency. The technology has evolved from early advisory systems to current closed-loop applications that optimize the entire boiler process. Boiler optimization now aims to address more diverse goals, like efficiency improvements, integrating renewable energy, and complying with new regulations. Modern systems use hybrid approaches combining neural networks, model predictive control, and expert rules to optimize complex, integrated processes across the boiler and improve transparency for operators.
This document discusses the foundations of chemical kinetic modeling and reaction models. It outlines the key pillars of knowledge required, including general chemistry, thermodynamics, chemical kinetics, and quantum chemistry. It then describes the step-wise process for constructing detailed chemical kinetic models, including determining elementary reactions, estimating thermo-chemical data and rate coefficients, validating models experimentally, and applying the models to reactor scale-up and design. Reactor scale-up requires satisfying similarity parameters between small and large-scale systems. The goal is to develop accurate predictive models and design safe, commercial-scale chemical reactors.
Iaetsd computer simulation of compression ignition engine through matlabIaetsd Iaetsd
This document discusses a computer simulation of a compression ignition engine using MATLAB. The simulation models the engine cycle in two zones - a burned zone and unburned zone. It uses a Wiebe function to determine the mass fraction burned and calculates parameters like pressure, temperature, heat release and emissions over the engine cycle. The simulation is first validated against experimental engine test data. Sensitivity studies are then conducted by varying combustion model constants to better understand their impact on predictions and combustion mechanisms. The simulation calculates performance parameters like brake power, fuel consumption and efficiencies over the engine's operating range. It aims to provide insights into combustion and pollutant formation at different loads and injection timings.
The document discusses concepts for a Combined Phases Propulsion Concept (CPPC) rocket engine that would utilize both gas and liquid phase air fractionation. It proposes using vortex tubes and compressors for gas phase separation and centrifugal processes for liquid phase separation. The document also discusses balancing the compression needs for oxygen and nitrogen, using gaseous nitrogen for cooling, and the potential for a throttleable rocket engine.
Reaction Design: Driving Clean Combustion Design through SimulationReaction Design
Industry-leading simulation technology in an affordable, flexible and easy-to-use package that provides a cost-effective solution for simulation projects
Development of an Explainable Model for a Gluconic Acid Bioreactor and Profit...IRJET Journal
This document discusses developing an explainable artificial neural network model for optimizing a gluconic acid bioreactor process. It aims to 1) use a grey wolf optimizer trained ANN approach to model the complex bioreactor system, 2) convert the ANN model into an explainable closed-form equation to provide insight into the underlying reactor physics, and 3) optimize the model to maximize gluconic acid yield and profitability using an evolutionary algorithm. Artificial intelligence techniques like ANNs are effective for modeling complicated bioprocesses but provide "black box" solutions that lack explainability. This study develops a general methodology to increase the explainability and acceptability of an ANN model for engineering applications like bioreactor optimization
This proposal outlines a research project to experimentally test different factors that influence the reaction rate and conversion of methanol reforming in a PEM fuel cell, with the goal of designing a fuel cell that achieves over 60% efficiency. The project will involve testing temperature, pressure, catalysts, reactor type and other factors to determine optimal reaction conditions, and then using the results to design a fuel cell model in Aspen software. The research is intended to advance the development of more efficient methanol reforming fuel cells for applications such as vehicles.
Additional information will be presented by Dr. Terry Ramus and Dr. Scott Hein at the RTGA webinar on June 18 at 4-5pm CEST. Please register at: http://bit.ly/LT6A4n
Introduction
The last few years have seen an accelerating pace of new fuel development. This has increasingly lead to the need for high performing diagnostic and monitoring tools that can help lower costs and improve efficiencies. Rapid quantitative chemical measurement can aid in the understanding and design of all aspects of fuel processing systems.
The Diablo 5000A Real-Time Gas Analyzer (RTGA) based on the Agilent 5975 Mass Selective Detector has proven to be a powerful analytical tool for the study and optimization of fuel cell systems and ‘syngas’ production and use. This white paper will detail how the Diablo 5000A RTGA provides a stable, reliable and quantitative solution to continuous chemical monitoring in fuel processing systems that is not possible with residual gas analyzers.
Thank you for downloading the RTGA White Paper.
This document describes the development of process simulation software for the polymer industry using object-oriented design and CAPE-OPEN standards. It discusses refactoring an existing Fortran code for simulating methyl methacrylate polymerization into logical objects and developing a wrapper to allow integration with other equipment models according to CAPE-OPEN. The conclusions highlight benefits like reduced code redundancy and improved maintenance, while suggestions focus on optimizing numerical computations for speed without sacrificing flexibility.
Collision theory and transition state theory explain how chemical reactions occur and why reaction rates differ. Collision theory, proposed independently by Max Trautz and William Lewis in 1916-1918, qualitatively explains chemical reactions. Transition state theory, developed by Henry Eyring in 1935, describes an activated complex or transition state that forms between reactants and products. For a reaction to occur, the transition state must have sufficient concentration and break apart to form products rather than reforming reactants.
Higher temperatures increase the rate of reaction by providing particles with more kinetic energy, leading to more frequent and more energetic collisions that are more likely to exceed the activation energy needed for the reaction to occur. Specifically, for every 10 degree C rise in temperature, the rate of reaction doubles and the time taken halves, as increased particle energy from heat causes more collisions per unit time and a greater chance of particles reaching the activation energy required to react upon colliding.
Collision theory states that reactions occur when particles collide and have enough energy for a successful collision. The rate of reaction depends on the number of effective collisions between particles, with more effective collisions generally leading to a faster reaction, although other factors can also influence the reaction rate.
Includes the principles of the KMT and their application to molecular behavior.
**More good stuff available at:
www.wsautter.com
and
http://www.youtube.com/results?search_query=wnsautter&aq=f
Collision theory states that for a reaction to occur, particles must collide and the collision must provide enough energy to overcome the activation energy barrier. Reactions with a lower activation energy are more likely to occur. Increasing concentration, temperature, or surface area increases the rate of reaction by providing more opportunities for collisions that can surpass the activation energy. Catalysts also increase reaction rate by lowering the activation energy required.
Chemical reactions occur when new substances are formed from the collision of particles with sufficient energy and alignment. The rate of chemical reactions can be affected by several factors, including surface area, concentration, temperature, and catalysts. Increasing the surface area, concentration, or temperature of reactants increases the number of collisions and reaction rate. In industry, increasing the reaction rate is often advantageous to make products more efficiently.
The document discusses the rate of chemical reactions and factors that affect it. It provides examples of reactions that occur at different rates and how rate is calculated. The average rate and instantaneous rate are defined. Experiments are described to determine the effect of surface area, concentration, temperature, catalyst, and pressure on the reaction rate. The concept of effective collision is introduced, where particles must collide with sufficient energy and correct orientation for a reaction to occur. Factors that increase collision frequency or lower activation energy can increase the reaction rate.
Chem II - Kinetic Molecular Theory of Gases (Liquids and Solids)Lumen Learning
The document discusses the kinetic molecular theory of gases and its assumptions. It explains that gas molecules are in constant random motion, creating pressure through collisions with container walls. Pressure increases if volume decreases but temperature and moles remain constant due to more collisions per unit area. Temperature is a measure of average kinetic energy; higher temperature means higher average velocity and more collisions, transferring more energy to container walls. The theory relates macroscopic gas properties like pressure, volume and temperature to microscopic molecular behavior.
1. The kinetic molecular theory describes matter as being made up of tiny particles called atoms and molecules that are in constant motion.
2. Atoms and molecules interact through attractive forces, with solids having the strongest forces and gases having the weakest.
3. The phases of matter - solid, liquid, gas - can be understood in terms of the motion and interaction of their molecules or atoms. Solids have fixed positions while gases have freely moving particles.
Conférence présentée par GUIBERT Nicolas, POULET Florian et SIMON Camille
Nous allons détailler les différentes méthodes (algorithmes, formules, …) pour simuler les collisions dans les jeux vidéo et autre environnement virtuel. Nous allons entre autre comparer leurs points forts/faibles et leurs cadres d’utilisation. Les algorithmes et des exemples de leur implémentation seront aussi présentés.
Recent Advances in Fuel Chemistry Permit Novel Design ApproachesReaction Design
Today’s combustion equipment market poses significant challenges with the rapidly changing fuels landscape, stricter emissions regulations and tight economic constraints. In the first paper of this series, we discussed how Computational Fluid Dynamics (CFD) alone is not providing the combustion simulation value required in today’s business environment because of CFD’s inherent limitations in handling complex combustion chemistry. In this paper, we will describe how the simulation of real fuel behavior has been achieved through recent advances in our understanding of detailed combustion chemistry and pollutant emissions formation.
Artificial intelligence-based software has been used for over 15 years to optimize fossil fuel power plant boiler operations by reducing nitrogen oxide emissions and improving efficiency. The technology has evolved from early advisory systems to current closed-loop applications that can optimize the entire boiler process. Boiler optimization now aims to address more diverse goals, like efficiency improvements, integrating renewable energy, and complying with new regulations. Modern systems use hybrid approaches combining neural networks, model predictive control, and expert rules to provide enhanced transparency and customizable solutions for power producers.
Artificial intelligence-based software has been used for over 15 years to optimize fossil fuel power plant boiler operations by reducing nitrogen oxide emissions and improving efficiency. The technology has evolved from early advisory systems to current closed-loop applications that optimize the entire boiler process. Boiler optimization now aims to address more diverse goals, like efficiency improvements, integrating renewable energy, and complying with new regulations. Modern systems use hybrid approaches combining neural networks, model predictive control, and expert rules to optimize complex, integrated processes across the boiler and improve transparency for operators.
This document discusses the foundations of chemical kinetic modeling and reaction models. It outlines the key pillars of knowledge required, including general chemistry, thermodynamics, chemical kinetics, and quantum chemistry. It then describes the step-wise process for constructing detailed chemical kinetic models, including determining elementary reactions, estimating thermo-chemical data and rate coefficients, validating models experimentally, and applying the models to reactor scale-up and design. Reactor scale-up requires satisfying similarity parameters between small and large-scale systems. The goal is to develop accurate predictive models and design safe, commercial-scale chemical reactors.
Iaetsd computer simulation of compression ignition engine through matlabIaetsd Iaetsd
This document discusses a computer simulation of a compression ignition engine using MATLAB. The simulation models the engine cycle in two zones - a burned zone and unburned zone. It uses a Wiebe function to determine the mass fraction burned and calculates parameters like pressure, temperature, heat release and emissions over the engine cycle. The simulation is first validated against experimental engine test data. Sensitivity studies are then conducted by varying combustion model constants to better understand their impact on predictions and combustion mechanisms. The simulation calculates performance parameters like brake power, fuel consumption and efficiencies over the engine's operating range. It aims to provide insights into combustion and pollutant formation at different loads and injection timings.
The document discusses concepts for a Combined Phases Propulsion Concept (CPPC) rocket engine that would utilize both gas and liquid phase air fractionation. It proposes using vortex tubes and compressors for gas phase separation and centrifugal processes for liquid phase separation. The document also discusses balancing the compression needs for oxygen and nitrogen, using gaseous nitrogen for cooling, and the potential for a throttleable rocket engine.
Reaction Design: Driving Clean Combustion Design through SimulationReaction Design
Industry-leading simulation technology in an affordable, flexible and easy-to-use package that provides a cost-effective solution for simulation projects
Development of an Explainable Model for a Gluconic Acid Bioreactor and Profit...IRJET Journal
This document discusses developing an explainable artificial neural network model for optimizing a gluconic acid bioreactor process. It aims to 1) use a grey wolf optimizer trained ANN approach to model the complex bioreactor system, 2) convert the ANN model into an explainable closed-form equation to provide insight into the underlying reactor physics, and 3) optimize the model to maximize gluconic acid yield and profitability using an evolutionary algorithm. Artificial intelligence techniques like ANNs are effective for modeling complicated bioprocesses but provide "black box" solutions that lack explainability. This study develops a general methodology to increase the explainability and acceptability of an ANN model for engineering applications like bioreactor optimization
This proposal outlines a research project to experimentally test different factors that influence the reaction rate and conversion of methanol reforming in a PEM fuel cell, with the goal of designing a fuel cell that achieves over 60% efficiency. The project will involve testing temperature, pressure, catalysts, reactor type and other factors to determine optimal reaction conditions, and then using the results to design a fuel cell model in Aspen software. The research is intended to advance the development of more efficient methanol reforming fuel cells for applications such as vehicles.
Additional information will be presented by Dr. Terry Ramus and Dr. Scott Hein at the RTGA webinar on June 18 at 4-5pm CEST. Please register at: http://bit.ly/LT6A4n
Introduction
The last few years have seen an accelerating pace of new fuel development. This has increasingly lead to the need for high performing diagnostic and monitoring tools that can help lower costs and improve efficiencies. Rapid quantitative chemical measurement can aid in the understanding and design of all aspects of fuel processing systems.
The Diablo 5000A Real-Time Gas Analyzer (RTGA) based on the Agilent 5975 Mass Selective Detector has proven to be a powerful analytical tool for the study and optimization of fuel cell systems and ‘syngas’ production and use. This white paper will detail how the Diablo 5000A RTGA provides a stable, reliable and quantitative solution to continuous chemical monitoring in fuel processing systems that is not possible with residual gas analyzers.
Thank you for downloading the RTGA White Paper.
This document describes the development of process simulation software for the polymer industry using object-oriented design and CAPE-OPEN standards. It discusses refactoring an existing Fortran code for simulating methyl methacrylate polymerization into logical objects and developing a wrapper to allow integration with other equipment models according to CAPE-OPEN. The conclusions highlight benefits like reduced code redundancy and improved maintenance, while suggestions focus on optimizing numerical computations for speed without sacrificing flexibility.
Numerical analysis of confined laminar diffusion effects of chemical kinet...IAEME Publication
This document describes a numerical analysis of a confined laminar diffusion flame using two different methane combustion chemical kinetic mechanisms: a 1-step global reaction mechanism and a 4-step mechanism. The transport equations are solved using the commercial software FLUENT to simulate the flame and predict velocity, temperature, and species distributions. The 4-step mechanism is successfully implemented in FLUENT using a User Defined Function. The numerical results from both mechanisms are presented and compared to experimental data to evaluate their ability to model the confined laminar diffusion flame.
Numerical analysis of confined laminar diffusion effects of chemical kinet...IAEME Publication
This document describes a numerical analysis of a confined laminar diffusion flame using two different methane combustion chemical kinetic mechanisms: a 1-step global reaction mechanism and a 4-step mechanism. The transport equations are solved using the commercial software FLUENT to simulate the flame and predict velocity, temperature, and species distributions. The 4-step mechanism is successfully implemented in FLUENT using a User Defined Function. The numerical results from both mechanisms are presented and compared to experimental data to evaluate their ability to model the confined laminar diffusion flame.
Numerical analysis of confined laminar diffusion flame effects of chemical ...IAEME Publication
The document summarizes a numerical analysis of a confined laminar diffusion flame using two chemical kinetic mechanisms - a 1-step global reaction mechanism and a 4-step mechanism. The flame structure is modeled using conservation equations for mass, momentum, species, and energy. The equations are solved using the finite volume method in Fluent. Results from the 4-step mechanism are compared to previous numerical studies and experimental data, showing very good agreement. The implementation of the 4-step mechanism into Fluent via a user-defined function is also described.
Optimizing Bunsen burner Performance Using CFD AnalysisIJMER
International Journal of Modern Engineering Research (IJMER) is Peer reviewed, online Journal. It serves as an international archival forum of scholarly research related to engineering and science education.
Scale Up Methodology for the Fine Chemical Industry - The Influence of the Mi...Aldo Shusterman
Abstract- In this article the authors, based on the VisiMix Software, the experience of VisiMix users and personal knowledge from more than ten years of experience using VisiMix for API, Fine Chemicals and others, processes simulation, show a Method for Scale Down – Scale Up of Batch – Semi Batch operations built under Hydrodynamics study of the Mixing procedure in the reactor system. The use of the recommended method will offer the user the possibility to achieve the best results during production stage with saving among time and currency, and at the same time increasing the knowledge of the performed process. Several examples at the end of the article show the benefits of the proposed VisiMix Method Loops for Scale Down - Scale Up and Hydrodynamics Considerations.
Scale Up Methodology for the Fine Chemical Industry - The Influence of the Mi...Aldo Shusterman
This document presents a methodology for scaling up chemical processes from laboratory to production scale using mixing simulations. It involves:
1. Simulating the production scale reactor to calculate key hydrodynamic parameters like energy dissipation and mixing times.
2. Designing a laboratory reactor to achieve similar hydrodynamic parameters for scale down experiments.
3. Optimizing the process based on experiments in the laboratory reactor.
4. Verifying the process model at a medium scale before final scale up.
VisiMix software is recommended for simulating reactors and estimating hydrodynamic parameters to facilitate the scale down-scale up process with the goals of reliable scale up on the first trial, time and cost savings, and accelerated process
International Journal of Engineering Research and Applications (IJERA) is an open access online peer reviewed international journal that publishes research and review articles in the fields of Computer Science, Neural Networks, Electrical Engineering, Software Engineering, Information Technology, Mechanical Engineering, Chemical Engineering, Plastic Engineering, Food Technology, Textile Engineering, Nano Technology & science, Power Electronics, Electronics & Communication Engineering, Computational mathematics, Image processing, Civil Engineering, Structural Engineering, Environmental Engineering, VLSI Testing & Low Power VLSI Design etc.
This document provides an overview of a Polymer Reaction Engineering course. The course goals are to introduce students to reaction engineering, polymerization reactions, kinetics, and reactor design. The course objectives are for students to understand reaction kinetics and apply this to the conceptual design of reactors. The schedule outlines 16 weeks of topics like batch and continuous reactor design, polymerization reactions, and a final design project.
This document discusses the implementation of kinetic models into process simulators to simulate heterogeneous catalytic processes. It provides examples of kinetic modelling for methanol synthesis and bioethanol conversion reactions. Kinetic models like the Langmuir-Hinshelwood-Hougen-Watson model are preferred over simple power law models as they account for adsorption/desorption steps. The document outlines how to implement kinetic parameters from literature into simulators like Aspen Plus, including converting units and specifying temperature dependence and rate expressions. It emphasizes that accurate thermodynamic and transport property models are also needed for reliable process simulation.
Similar to Using a Detailed Chemical-Kinetics Mechanism to Ensure Accurate Combustion Simulation (20)
HCCI Engine Performance Evaluation Using FORTEReaction Design
This note describes how the FORTÉ Simulation Package can be used to include detailed chemistry in internal combustion engine simulations. The enhanced chemistry solution techniques in FORTÉ allow detailed chemistry to be efficiently included in the FORTÉ computational fluid dynamics (CFD) calculation. These enhancements allow designers to accurately predict ignition, emissions, combustion duration, and engine performance without sacrificing geometric fidelity and without compromising accuracy for solution efficiency.
Conventional and advanced engine designs depend upon effective use of spray to control the distribution of the liquid fuel for greatest benefit. Sprays in diesel engines control ignition, power and emissions. It is important that the spray models used in 3-D simulation for sprays have the ability to accurately predict liquid breakup, droplet formation, distribution and evaporation.
This application note provides instructions for performing 3-D diesel-engine spray combustion
simulations with advanced spray models and accurate detailed chemistry. The simulation employs a multi-component diesel-fuel surrogate mechanism with 437 species that was reduced for the conditions of interest from a comprehensive and well validated master mechanism. The results show prediction of
spray penetration for low-temperature combustion conditions. The results also demonstrate some advantages of using a multi-component surrogate to capture vaporization stratification within the engine cylinder.
Diesel engines are the workhorse of the transportation industry. Focus on improving diesel-engine performance is therefore key to addressing regulatory objectives of reducing fuel consumption and global warming gases. This applications note provides instructions for performing 3-D diesel-engine combustion simulations with advanced spray models and accurate detailed chemistry. The simulation uses advanced chemistry solution algorithms that include dynamic adaptive chemistry (DAC) and dynamic cell clustering (DCC). The simulation employs a multi-component diesel-fuel surrogate mechanism with 437 species that was reduced for the conditions of interest from a comprehensive and well validated master mechanism. The results show prediction of ignition behavior for low-temperature combustion conditions, which provides good agreement with measured pressure and heat-release profiles. The results also demonstrate some advantages of using a multi-component surrogate to capture vaporization stratification within the engine cylinder.
Using Automatic Reactor Networks With CFD To Provide Optimal Accuracy While L...Reaction Design
CFD simulation does an adequate job of predicting temperature globally, so it served well to solve the NOx problems of the past 20 years. However, the combustion challenges that designers need to simulate today are kinetically driven and require detailed chemical simulation. This simulation has been accomplished for over 30 years through the use of idealized chemical reactor modeling using chemistry simulation software packages such as CHEMKIN®. But these packages have always lacked the ability to directly take into account effects of the complex 3-D flow field and geometry. Building ENERGICO networks to represent the local chemical reactions in appropriate regions of the geometry is a proven method of incorporating the effects of both the flow and the kinetics in a single simulation.
Efficient and Effective CFD Design Flow for Internal Combustion EnginesReaction Design
1) Traditional IC engine CFD simulations use simplified chemistry models that are insufficient for designing new high-efficiency engine concepts where kinetics effects dominate.
2) Detailed chemical kinetics models have been developed through the Model Fuels Consortium but cannot be directly incorporated into CFD due to high computational cost.
3) Reaction Design's CFD software uses novel parallel chemistry solvers that dramatically reduce simulation times, allowing the use of detailed chemical kinetics models for predictive 3D engine simulations.
ENERGICO: A Revolutionary Software Design Tool for Gas Turbine Combustor and ...Reaction Design
ENERGICO is a complex system-design simulation tool that works by applying detailed chemistry technology to solve the toughest gas-turbine engineering problems related to emissions reduction and stability. By using ENERGICO to model and test new combustor designs, companies can save millions in gas turbine development costs and substantially reduce time-to-market when compared to traditional physical prototype testing.
Pushing the limits of ePRTC: 100ns holdover for 100 daysAdtran
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Leonard Jayamohan, Partner & Generative AI Lead, Deloitte
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Using a Detailed Chemical-Kinetics Mechanism to Ensure Accurate Combustion Simulation
1. Using a Detailed Chemical-Kinetics Mechanism to
Ensure Accurate Combustion Simulation
By Reaction Design
6440 Lusk Blvd, Suite D205
San Diego, CA 92121
Phone: 858-550-1920
www.reactiondesign.com
2. Reaction Design White Paper
INTRODUCTION
Today’s market opportunities for combustion systems require focus on high-
efficiency, low emissions and fuel-flexibility. In three previous white papers1 , we have
discussed how use of detailed chemical kinetics in combustion simulation can provide
accurate emissions predictions, simulate fuel effects and help gain insight into instability
phenomena like Lean Blow Off (LBO). All of these topics focus on the use of high-
fidelity chemistry simulation models for advanced combustion simulation by using highly
accurate and detailed kinetics mechanisms.
However, to use these high-fidelity models to your advantage, you need to find
an appropriate mechanism for your application – just as you needed DVD’s to enjoy
your first DVD player. Identifying the right detailed kinetics mechanism has great
influence over the accuracy of your combustion simulation results. Selection of the right
mechanism requires an understanding of kinetics, the goals of the simulation and some
practical combustion design issues. The multitude of detailed kinetics mechanisms
available in the literature makes it too easy to choose the wrong one. Using the wrong
mechanism can hurt you both by wasting simulation resources and potentially missing
valuable collection of data points.
This white paper describes what a detailed kinetics mechanism is, how it is
developed and validated and how it can be used in high-fidelity combustion simulation
models to accelerate advanced combustion technology development.
COMBUSTION REQUIRES A DETAILED KINETICS MECHANISM
When we think of the chemical reaction for combustion of hydrocarbon fuels, we
typically think of burning fuel with oxygen and producing combustion products in a
single step, as shown below for methane (CH4):
1 See http://www.reactiondesign.com/products/open/energico_resources.html
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3. Reaction Design White Paper
We can adjust this simple, global reaction mechanism for methane in oxygen for
the combustion of methane in air by adding the nitrogen species, as shown below:
This single-step reaction mechanism contains five species and represents, in an
ideal sense, combustion chemistry in its simplest form for one of the simplest
hydrocarbon fuels.
We understand that this is only a global representation of the actual reaction
mechanism and that real life is much more complex. In reality, the decomposition of the
fuel and the formation of reaction products occur in hundreds or thousands of steps that
can involve more than a thousand short-lived chemical species and radicals – each of
which may affect the combustion behavior and the formation of pollutant species. The
set of elementary reactions and species that are involved in the global reaction process
is typically called a “detailed kinetics mechanism.” The additional reactions and species
represented in a detailed mechanism are required to predict important combustion
phenomena, including ignition, flame propagation and formation of pollutants such as
NOx, CO, unburned hydrocarbons and soot. In other words, to gain a thorough
understanding of how real fuels burn in real applications, you will need a detailed
kinetics mechanism for your combustion simulation.
DEVELOPMENT AND REDUCTION OF A DETAILED KINETICS
MECHANISM
Just like the mapping of the human genome, developing a fully detailed chemical
mechanism is a task best suited for experts. In-depth understanding and broad
experience in chemistry, kinetics, fuel analysis and combustion application conditions
are required to successfully develop an accurate chemical kinetics mechanism from
scratch. Understanding of the state-of-the-art research results in the fields of complex
kinetics and validation results is necessary to piece together the building blocks of
reaction kinetics that embody a comprehensive detailed chemical mechanism – a
“Master Mechanism” that represents a comprehensive set of chemical reactions (or
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4. Reaction Design White Paper
steps) and species that are known to be involved in the combustion of that fuel for a
broad set of operating conditions.
The first step in developing a Master Mechanism is to carefully define the
application conditions and fuel components involved. Then, an exhaustive investigation
is carried out to identify all the reactions that could be important in the decomposition of
the fuel during combustion under those conditions. Thermodynamic data for the
species involved in the reactions must be determined. Reaction rates for each reaction,
with temperature and (in some cases) pressure dependency, will also need to be
determined. For many applications, transport properties are also required for each
species in the reaction system. Assembling all of these data for a new fuel-combustion
system is a significant effort and involves poring over volumes of research results and
peer-reviewed technical articles. Assembly of a Master Mechanism employs an
understanding of complex organic and physical chemistry to fill in the gaps that exist in
the available literature.
Building on accurate thermodynamic data, the next step is to make sure that the
mechanism is complete so that all applicable elementary reactions for the conditions of
interest are included. For example, mechanisms for alkanes can be divided into several
reaction classes containing similar types of reactions, for example, H-atom abstraction
reactions. These classes of reaction tend to follow rate rules, based on observed trends
related to several properties such as bond strength, number of abstractable hydrogen
atoms, etc. The mechanism should follow such rules for known classes of reactions to
maintain internal consistency. That way, a developer can merge different fuel
components into a comprehensive fuel-surrogate mechanism that yields consistent
predictions with different fuel components. Using this approach, the Master Mechanism
developer can leverage knowledge of other molecules in the determination of which
mechanism is best suited for a new fuel system.
Many research groups all over the world work in development of detailed kinetics
mechanisms. As a result, the combustion literature includes several detailed kinetics
mechanisms for the same fuel components. This makes it crucial for the combustion
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5. Reaction Design White Paper
designer to evaluate the mechanisms carefully before applying them to specific
conditions and also before merging different components from different sources.
VALIDATION AGAINST FUNDAMENTAL KINETICS EXPERIMENTS
Once a Master Mechanism has been assembled for a new fuel component, the
developer should rigorously validate it against theoretical tests and fundamental
experimental results. The most relevant experiments for this exercise can be
represented well with a reduced-order model (for example, 1-D laminar flame or 0-D
reactor models), so the developer can include the full Master Mechanism in the
validation simulation without compromise. Such experiments include measurements in
shock-tubes, laboratory flame experiments, stirred reactors or flow reactors. The
selection of validation data will depend on the application, where the focus may be on
prediction of ignition delay, laminar flame speed or trace species concentrations. To be
reliable, a Master Mechanism is validated for the performance results of interest. In
general, the more fundamental the underpinnings of the Master Mechanism, the more
likely it will extrapolate well to conditions not explicitly validated in the development
work. So, while we can map the full human genome based on what we know today, the
Master mechanism must always be compared to and evolve with new information and
understanding as it becomes available.
If you think this approach to developing a Master Mechanism sounds
complicated, involved and time-consuming, then you are right. That is why the
development of a Master Mechanism is usually a costly process conducted by experts
in the field. Fortunately, there are many experts in the field that have been developing
foundation data for many families of fuel components over several decades. The
benefit of identifying a Master Mechanism is that, once all the hard work by experts is
complete, the resulting mechanism can be used by non-experts to achieve a high level
of simulation accuracy.
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6. Reaction Design White Paper
MAINTAINING ACCURACY DURING MECHANISM REDUCTION
A Master Mechanism typically represents a comprehensive set of chemical
reactions (or steps) and species that are known to be involved in the combustion of that
fuel for a broad set of operating conditions. These mechanisms can be quite large. For
example, the latest diesel fuel mechanism developed by the Model Fuels Consortium, a
group of companies that are working to enable the design of cleaner burning, more
efficient engines and fuels, now contains over 3,500 species and 12,000 reactions or
steps. Luckily, you often do not need all of that detail for your specific application
results of interest. You can reduce the Master Mechanism in varying degrees to suit
your simulation model while maintaining accuracy and optimizing your simulation run
times.
Mechanism reduction is a process that eliminates “excess baggage” in the
Master Mechanism that is not needed for a specific result of interest (for example, major
vs. trace species) and the application conditions of interest (for example, high-
temperature conditions or near-stoichiometric fuel-air mixtures). You may choose from
many different techniques to reduce a mechanism, but they all employ the same
strategy: remove the specific reactions and species that are not of interest for the
desired results and simplify groups of reactions using similar species into a smaller
group of reactions. It is important to understand that error is introduced every time you
employ a reduced mechanism as you are removing information from the fully most
accurate form of the mechanism. You must balance the trade-offs between the size of
the mechanism and the acceptable error.
For example, Reaction Design has developed a suite of advanced mechanism-
reduction methods, including both skeletal-reduction and more severe reduction
methods. Skeletal methods systematically remove elementary reactions and species
from the system, without changing any properties of the remaining species or rates of
the remaining reactions. Our implementations of mechanism-reduction techniques are
useful over a broad range of conditions and testing in any of CHEMKIN’s reactor
models. Skeletal methods can typically achieve 50-80 percent reduction, depending on
the application, with very good accuracy over a wide range of conditions. We can
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7. Reaction Design White Paper
strictly control the target accuracy and achieve the optimal size to meet the target
application of the mechanism.
You may further reduce mechanisms from their skeletal forms using lumping
methods for species or reactions. For example, you may lump several isomers together
and treat them as a single species. Rate constants are then adjusted to account for the
combination of the various pathways and product branching represented by the original
isomers. For high-temperature combustion, lumping techniques usually provide
reasonably accurate results. Other severe-reduction methods use quasi-equilibrium
assumptions and the process for achieving these can be automated to various degrees.
You can combine these methods to get the smallest mechanism possible, while still
achieving a targeted level of accuracy relative to the Master Mechanism. This approach
of determining error using direct comparisons in reduced-order CHEMKIN simulations
provides quantitative uncertainty information that is key to managing the speed vs.
accuracy trade-off.
DIFFERENT REACTION MECHANISMS ARE APPROPRIATE FOR
DIFFERENT SIMULATIONS
The type of combustion simulation models that you employ will also influence
your choice of detailed kinetics mechanism. You must consider the practicality of the
mechanism size when determining what degree of reduction, if any, is necessary from
an appropriate Master Mechanism. Early on, in the concept definition phase of
combustion equipment design, it may make sense to employ reduced-order models,
such as the reactor models available in CHEMKIN, to scope out a general approach to
achieve the overall system goals (see Figure 1). For example, you may decide to use
0-D Perfectly Stirred Reactors (PSR) to identify the range of fuel-air ratios and overall
system residence times that are needed to achieve a certain level of NOx. Additionally,
you may use a 1-D Plug Flow Reactor (PFR) model to determine the length of the
dilution section of a gas turbine combustor that is required to oxidize CO down to an
acceptable level. One benefit of using these reduced-order models is that you can use
the fully detailed kinetics mechanism (i.e., a Master Mechanism) within a reasonable
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8. Reaction Design White Paper
computational time. If you need to explore many conditions, or the mechanism is
extremely large, then you can employ some mechanism reduction techniques to
optimize the Master Mechanism for your application.
Combustion system designers typically move to more detailed system geometry
as the design matures from a concept to hardware definition. Computational Fluid
Dynamics (CFD) is commonly employed to provide 3-D simulation of the combustion
process in the realistic complex geometry of the hardware. While CFD provides
excellent accuracy of the complex geometry, it is typically unable to accommodate the
use of a complex, detailed kinetics mechanism beyond a handful of reactions and
species. In general there is always a tradeoff in the degree to which detailed chemistry
can be included and the degree to which geometry details can be captured (as
suggested in Figure 1). While CFD simulations may be limited to using Global, Single-
Step or severely reduced reaction mechanisms, the value of the Master Mechanism is
that you can at least test these global mechanisms against the full chemistry to
understand what errors are being introduced under what conditions. The reduced-order
models, such as those found in CHEMKIN, can be very helpful to make these
comparisons and assessments. In most cases, there is a significant amount of error
associated with these severely reduced mechanisms within the CFD simulation that
prevents the accurate prediction of chemical phenomena, such as pollutant species
production.
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Geometric Complexity
Full 3-D CFD Simulation
Reduced-Order Kinetics Model
(0-D or 1-D)
Chemistry Complexity
Figure 1: Spectrum of Combustion Simulation Models with Reasonable Simulation Times
IDENTIFYING A DETAILED KINETICS MECHANISM FOR YOUR
SIMULATION
As described above, the development and validation of a detailed chemical
mechanism for real fuels in real applications typically requires the undertaking of a
complicated and costly process that is predicated by way of an expert understanding of
combustion and fuel chemistry. Once complete, the mechanism provides the recipe or
description of the fuel chemistry that you can use for competitive advantage. If the
development and validation of the detailed mechanism is funded by public sources such
as the US DOE, NASA, or other agencies in the business of providing technology for
the public good, then these mechanisms will be made publicly available.
On the other hand, if the funding source for the detailed chemical mechanism
development and validation is from private, commercial entities, then it is likely that the
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mechanism will be treated as a proprietary trade secret. This is similar to the
proprietary recipes for Coca-Cola and Heinz Ketchup that are carefully protected from
the competition.
Fortunately, a wealth of key mechanisms is available in the public domain for
typical fuels and applications. If your application and the fuel are both fairly common, it
is likely you will find a mechanism that is suitable for your simulation needs. Reaction
Design2 and other organizations provide online resources to help you find publicly
available models for you to evaluate.
However, if you are developing a novel or advanced combustion technology
using non-standard fuels, then a suitable mechanism may not be publicly available. It is
important to note that there might not be appropriate public mechanisms for standard
applications using non-standard fuels – or standard fuels being used in non-standard
applications.
EXAMPLE MECHANISMS FOR NATURAL G AS TURBINES
To illustrate, let us consider natural gas combustion in industrial, power-
producing gas turbines. In the 1990s, the Gas Research Institute developed and
validated a widely used mechanism called GRI-Mech 3.0 for use with natural-gas-fired,
atmospheric-pressure burners for boilers and furnaces at conventional NOx levels. The
mechanism is excellent for use with those applications, and is also the most commonly
used natural gas mechanism in gas turbine combustion. However, there are two recent
industrial gas turbine applications in which this mechanism has been shown to be
lacking.
Ultra-Low NOx Gas Turbine Combustion: The first application3 involves the
use of natural gas in an ultra-low NOx (i.e., single-digit level) gas turbine. GRI-Mech 3.0
2 http://www.reactiondesign.com/support/open/datalinks.html
3 Drennan, S.D, et al. “Flow field Derived Equivalent Reactor Networks for Accurate Chemistry
Simulation in Gas Turbine Combustors” GT2009-59861, Proceedings of the ASME 2009 Turbo Expo,
2009.
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was found to consistently under-predict the NOx emissions from these applications
because the mechanism did not include some of the pressure-dependent, middle-to-
low-temperature reactions that are present in highly staged, ultra-low NO x gas turbine
combustors (note the dashed line with triangle symbols in Figure 2). When a new
mechanism was developed that incorporated the modern understanding of these
additional NOx formation reactions, the resulting mechanism produced excellent
agreement with ultra-low NO x experimental results.
Figure 2: Comparison of NOx and CO simulation accuracy against experimental data
using GRI-Mech 3.0 and an improved C2-NOx mechanism
High CO2 Gas Turbine Combustion for Efficient Carbon Capture: There is
great interest in reducing the greenhouse gas emissions from fossil fuel sources. One
approach for low CO2 emissions from power-producing combustion turbines that fire
natural gas is Carbon Capture and Sequestration (CCS). The CCS approach captures
the CO2 from the exhaust and then sequesters it in a manner to prevent its release into
the atmosphere. Carbon Capture technologies are most effective at extremely low
oxygen levels in the exhaust, but conventional gas turbines are unable to produce such
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low oxygen levels due to materials temperature limitations in the hot section of the
turbine (i.e., the combustor, transition piece and high pressure turbine blades).
In a new approach, the design method of Exhaust Gas Recirculation (EGR) can
supply CO2 into the combustion air upstream of the turbine. Through this method, the
increased CO2 in the combustion air acts to inhibit the temperatures of the combustion
gases, allowing full consumption of the available oxygen without overheating section
parts. There are a couple of key challenges to combustion stability and emissions when
you employ such a dramatic shift in the composition of the combustion air and the
conditions in the combustor. The first challenge is that the combustion is occurring at
lower, or vitiated, oxygen levels than it does with air at 21 percent oxygen by volume.
The second challenge is that both NOx and CO are also recirculated with the CO2 in the
EGR gases and they can affect the NOx and CO formation processes that determine the
exit NOx and CO emissions. Even though this is an application of natural gas in a
power generation combustion turbine, the conditions of the application are substantially
different than the GRI-Mech 3.0 validation conditions, raising questions on mechanism’s
applicability.
A recent investigation by Alstom4 determined that the GRI-Mech 3.0 mechanism
was not appropriate for the reburn of NOx that was carried along with the EGR into the
combustion air. Effort was taken to develop a modified, or improved, NOx mechanism
specifically to address the high CO2 , low combustion temperature conditions in this
application.
SUMMARY
Accuracy in combustion simulation can provide significant strategic advantages
for combustion system designers by reducing expensive experimental testing, speeding
new technologies to market and reducing costly field problems associated with poor
combustion performance predictions. Understanding how fuel burns through the use of
4 Guethe, F., M. de la Cruz Garcia, et al. (2009). Flue Gas Recirculation in Gas Turbine: Investigation of
Combustion Reactivity and NOx Emission. ASME Turbo Expo 2009. Orlando, FL, ASME.
GT2009-50221.
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detailed kinetics mechanisms can help designers use simulation models, such as
reduced-order kinetic reactor and comprehensive 3-D CFD, to better emulate real world
systems. The development of these mechanisms is a costly, time-consuming process
that requires expert knowledge of detailed combustion and fuel chemistry. However,
once these accurate Master Mechanisms have been developed, they can be used by
designers who are not experts in detailed chemistry for accurate simulation results.
Mechanism reduction techniques allow the model to use a smaller version of the Master
Mechanism for increased simulation speed, however careful attention must be paid to
the amount of error that is introduced through the mechanism reduction process.
Detailed kinetics mechanisms are available for many common fuels and applications,
but the use of these mechanisms must be carefully evaluated for use under your
specific conditions.
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