Global Reaction Mechanism Optimization for CO Prediction With DARS and HEEDS

2020 ◽  
Author(s):  
Navin Mahto ◽  
Ayan Nath ◽  
Ramsatish Kaluri
Keyword(s):  
Reaction Mechanism ◽  
Reaction Mechanisms ◽  
Laminar Flame ◽  
Operating Conditions ◽  
Kinetic Rate ◽  
Mechanism Optimization ◽  
Accurate Design ◽  
Baseline Case ◽  
Global Reaction ◽  
Co Emission

Abstract Prediction of carbon monoxide (CO) emission is critical in gas turbine combustion. Compact yet accurate reaction mechanisms are required to predict CO with reasonable computing cost. This study uses SHERPA optimization algorithm to optimize the kinetic rate parameters of a 3-step methane-air global reaction mechanism for improved CO predictions. DARS is used as the chemical kinetics solver. Freely propagating laminar flame and constant pressure reactor solutions with GRI-Mech 3.0 reaction mechanism are used as references for optimization. Tradeoffs in the choice of solution techniques and solver settings for fast and accurate design runs are discussed in the paper. Optimization results and their interpretation for improving the design study is also presented. The optimal results show significant improvements in predictions compared to the baseline case. The workflow and best practices presented in this paper may be extended to optimize global reaction mechanisms for any given range of operating conditions.

Modelling of the Combustion Process of a Premixed DLE Gas Turbine

2000 ◽  
Author(s):  
R. L. G. M. Eggels
Keyword(s):  
Reaction Mechanism ◽  
Flow Field ◽  
Combustion Chamber ◽  
Gas Turbine ◽  
Reaction Mechanisms ◽  
Gas Turbines ◽  
Combustion Process ◽  
Operating Conditions ◽  
Dimensional Manifold ◽  
Global Reaction

To obtain a better understanding of the internal combustion processes of gas turbines, CFD computations of a combustion chamber, based on a Rolls-Royce industrial gas turbine, were performed. Minor simplifications are made to generate a 3-D rotational symmetric geometry. Computations are performed at typical gas turbine conditions and natural gas is used as the fuel. An internal Rolls-Royce CFD code is applied to perform the computations. This paper explains the models used for the CFD computations and describes the advantages and limitations on the applied models. The combustion process has been modelled using a two-step global reaction mechanism and Intrinsic Low Dimensional Manifold (ILDM) reduced reaction mechanisms. The global reaction mechanisms are optimised for the considered operating conditions by modification of the reaction rates so that the same burning velocity and the amplitude CO-peak are obtained as predicted by detailed reaction mechanism (GRI 2.11, Bowman 1995). This optimisation is done considering a one-dimensional laminar flame. Although the global reaction mechanism is optimised for one particular operating condition, it appears that it is suitable for use over the entire range of operating conditions. The ILDM reduced reaction mechanisms are derived from GRI 2.11. Two ILDM tables are used to model two operating conditions, as they are specific for the pressure and inlet temperature. The interaction between turbulence and chemistry is modelled using presumed Probability Density Functions (PDF). The flow field in the combustion chamber is studied at isothermal and combusting conditions. It appeared that the flow field for burning and non-burning circumstances is quite different. There is a lack of experimental data so that it is not possible to verify the CFD results in detail. However, there is knowledge about the mechanisms by which the flame is stabilised and emissions are measured in the exhaust. The predicted flame front position agrees with that which is experimentally observed. The predicted increase of CO at low power is at the same order of magnitude as the measured emissions.

Performance of a Generic 4-Step Global Reaction Mechanism With Equilibrium Effects for Detonation Applications

2020 ◽  
Author(s):  
Mohnish Peswani ◽  
Brian McN. Maxwell
Keyword(s):  
Reaction Mechanism ◽  
Reaction Mechanisms ◽  
Chemical Kinetic ◽  
Detailed Chemistry ◽  
Computational Overhead ◽  
Hydrodynamic Structure ◽  
Ignition Characteristics ◽  
Global Reaction ◽  
Key Aspects ◽  
Detonation Phenomenon

Abstract A reduced 4-species, 4-step Global Reaction Mechanism (GRM) [1], derived from detailed chemistry using a thermochemical approach, is investigated for three different reactive mixtures. The trade-off between preciseness of Elementary Reaction Mechanisms (ERMs), and low computational overhead requirements of GRMs remains a dilemma in the application of chemical kinetic models to detonation problems. Reducing a reaction mechanism often compromises the chemical details, and reduces the scope of applicability of the derived model. This is largely due to the mixture chemistry having a vital influence on several key aspects of the detonation phenomenon like initiation, quenching, and the dynamics of the wave front and hydrodynamic structure during propagation. For detonation problems in particular, there has been an insufficient replication of the complex reality of the phenomenon through numerical simulations which has lead to a constant demand for more accurate and affordable models. Three separate stoichiometric combustion mixtures are investigated, each involving acetylene, methane, or propane mixed with oxygen. Each mixture exhibits very different global activation energies, heat release, and ignition characteristics.

A Paramedic Treatment for Modeling Explicitly Solvated Chemical Reaction Mechanisms

2018 ◽  
Author(s):  
Yasemin Basdogan ◽  
John Keith
Keyword(s):  
Reaction Mechanism ◽  
Chemical Reaction ◽  
Reaction Mechanisms ◽  
Reaction Pathway ◽  
Optimization Procedure ◽  
Cost Effective ◽  
Chemical Reaction Mechanisms ◽  
Solvent Molecules ◽  
Dynamics Simulations ◽  
Mbh Reaction

<div> <div> <div> <p>We report a static quantum chemistry modeling treatment to study how solvent molecules affect chemical reaction mechanisms without dynamics simulations. This modeling scheme uses a global optimization procedure to identify low energy intermediate states with different numbers of explicit solvent molecules and then the growing string method to locate sequential transition states along a reaction pathway. Testing this approach on the acid-catalyzed Morita-Baylis-Hillman (MBH) reaction in methanol, we found a reaction mechanism that is consistent with both recent experiments and computationally intensive dynamics simulations with explicit solvation. In doing so, we explain unphysical pitfalls that obfuscate computational modeling that uses microsolvated reaction intermediates. This new paramedic approach can promisingly capture essential physical chemistry of the complicated and multistep MBH reaction mechanism, and the energy profiles found with this model appear reasonably insensitive to the level of theory used for energy calculations. Thus, it should be a useful and computationally cost-effective approach for modeling solvent mediated reaction mechanisms when dynamics simulations are not possible. </p> </div> </div> </div>

Determination of Complex Reaction Mechanisms

2006 ◽  
Author(s):  
John Ross ◽  
Igor Schreiber ◽  
Marcel O. Vlad
Keyword(s):  
Reaction Mechanism ◽  
Reaction Mechanisms ◽  
Reaction Pathway ◽  
Chemical Species ◽  
Rate Coefficients ◽  
Chemical System ◽  
Evolutionary Development ◽  
Complex Reaction ◽  
Oscillatory Reactions

In a chemical system with many chemical species several questions can be asked: what species react with other species: in what temporal order: and with what results? These questions have been asked for over one hundred years about simple and complex chemical systems, and the answers constitute the macroscopic reaction mechanism. In Determination of Complex Reaction Mechanisms authors John Ross, Igor Schreiber, and Marcel Vlad present several systematic approaches for obtaining information on the causal connectivity of chemical species, on correlations of chemical species, on the reaction pathway, and on the reaction mechanism. Basic pulse theory is demonstrated and tested in an experiment on glycolysis. In a second approach, measurements on time series of concentrations are used to construct correlation functions and a theory is developed which shows that from these functions information may be inferred on the reaction pathway, the reaction mechanism, and the centers of control in that mechanism. A third approach is based on application of genetic algorithm methods to the study of the evolutionary development of a reaction mechanism, to the attainment given goals in a mechanism, and to the determination of a reaction mechanism and rate coefficients by comparison with experiment. Responses of non-linear systems to pulses or other perturbations are analyzed, and mechanisms of oscillatory reactions are presented in detail. The concluding chapters give an introduction to bioinformatics and statistical methods for determining reaction mechanisms.

scholarly journals Recent advances in understanding oxygen evolution reaction mechanisms over iridium oxide

2021 ◽  
Author(s):  
Takahiro Naito ◽  
Tatsuya Shinagawa ◽  
Takeshi Nishimoto ◽  
Kazuhiro Takanabe
Keyword(s):  
Reaction Mechanism ◽  
Oxygen Evolution ◽  
Oxygen Evolution Reaction ◽  
Reaction Mechanisms ◽  
State Of The Art ◽  
Iridium Oxide ◽  
The State ◽  
Computational Studies ◽  
Recent Advances ◽  
Iridium Oxides

Recent spectroscopic and computational studies concerning the oxygen evolution reaction over iridium oxides are reviewed to provide the state-of-the-art understanding of its reaction mechanism.

scholarly journals Experimental validation of the reaction mechanism models of dechlorination and [Zn] reclaiming in the roasting steelmaking zinc-rich dust process

2020 ◽  
Vol 39 (1) ◽  
pp. 107-116
Author(s):  
Hongyang Wang ◽  
Kai Dong ◽  
Rong Zhu
Keyword(s):  
Reaction Mechanism ◽  
Dust Particle ◽  
Chemical Reaction ◽  
Reaction Mechanisms ◽  
Experimental Validation ◽  
Step Process ◽  
Mass Percent ◽  
Mechanism Model ◽  
Air Atmosphere ◽  
Almost All

AbstractThe reaction mechanism models of dechlorination and [Zn] reclaiming in the roasting steelmaking zincrich dust process are studied. The dust collected from a steelwork contains 63.8% zinc and 3.18% chlorine (mass percent), of which, almost all zinc elements exist in ZnO and ZnCl2 forms, and all the chlorine elements are stored in ZnCl2. When the dust is roasted at above 732∘C in an air atmosphere, the ZnCl2 in the steelmaking zinc-rich dust is volatilized into steam and then oxidized into ZnO. Finding the position where the chemical reaction occurs is the key to determining the reaction mechanisms of dechlorination and [Zn] reclaiming. In this study, two groups of thermal experiments are designed and executed for roasting in different atmosphere environments and at different roasting temperatures. Based on the experiment results, the mechanism model is discussed and built, and the reaction of dechlorination and [Zn] reclaiming is shown to be a multi-step process. Because O2 from the air cannot transmit into the dust particle interior or dust bed effectively, the chemical reaction of [Zn] reclaiming occurs in the external gas environment outside of the dust, where the [Zn] recalcining reaction should be limited by the dynamics of new nucleation of ZnO solids.

Comparison of different global reaction mechanisms for coal-fired utility boilers

2003 ◽  
Vol 3 (2/3/4) ◽  
pp. 130 ◽  
Author(s):  
F.U. Ruckert ◽  
T. Sabel ◽  
U. Schnell ◽  
K. R. G. Hein ◽  
B. Risio
Keyword(s):  
Reaction Mechanisms ◽  
Utility Boilers ◽  
Global Reaction

scholarly journals Exploring the full catalytic cycle of rhodium(i)–BINAP-catalysed isomerisation of allylic amines: a graph theory approach for path optimisation

2017 ◽  
Vol 8 (6) ◽  
pp. 4475-4488 ◽  
Author(s):  
Takayoshi Yoshimura ◽  
Satoshi Maeda ◽  
Tetsuya Taketsugu ◽  
Masaya Sawamura ◽  
Keiji Morokuma ◽  
...  
Keyword(s):  
Graph Theory ◽  
Reaction Mechanism ◽  
Catalytic Cycle ◽  
Theory Approach ◽  
Allylic Amines ◽  
Reaction Route ◽  
Reaction Method ◽  
Mapping Strategy ◽  
Global Reaction ◽  
Induced Reaction

The reaction mechanism of the cationic rhodium(i)–BINAP complex catalysed isomerisation of allylic amines was explored using the artificial force induced reaction method with the global reaction route mapping strategy.

Laminar flame speed correlations for methane, ethane, propane and their mixtures, and natural gas and gasoline for spark-ignition engine simulations

2017 ◽  
Vol 18 (9) ◽  
pp. 951-970 ◽  
Author(s):  
Riccardo Amirante ◽  
Elia Distaso ◽  
Paolo Tamburrano ◽  
Rolf D Reitz
Keyword(s):  
Natural Gas ◽  
Laminar Flame ◽  
Spark Ignition ◽  
Flame Speed ◽  
Operating Conditions ◽  
Spark Ignition Engine ◽  
Computational Time ◽  
Laminar Flame Speed ◽  
Spark Ignition Engines ◽  
Empirical Correlations

The laminar flame speed plays an important role in spark-ignition engines, as well as in many other combustion applications, such as in designing burners and predicting explosions. For this reason, it has been object of extensive research. Analytical correlations that allow it to be calculated have been developed and are used in engine simulations. They are usually preferred to detailed chemical kinetic models for saving computational time. Therefore, an accurate as possible formulation for such expressions is needed for successful simulations. However, many previous empirical correlations have been based on a limited set of experimental measurements, which have been often carried out over a limited range of operating conditions. Thus, it can result in low accuracy and usability. In this study, measurements of laminar flame speeds obtained by several workers are collected, compared and critically analyzed with the aim to develop more accurate empirical correlations for laminar flame speeds as a function of equivalence ratio and unburned mixture temperature and pressure over a wide range of operating conditions, namely [Formula: see text], [Formula: see text] and [Formula: see text]. The purpose is to provide simple and workable expressions for modeling the laminar flame speed of practical fuels used in spark-ignition engines. Pure compounds, such as methane and propane and binary mixtures of methane/ethane and methane/propane, as well as more complex fuels including natural gas and gasoline, are considered. A comparison with available empirical correlations in the literature is also provided.

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