scholarly journals Evaluation of Optimized 3-step Global Reaction Mechanism for CFD Simulations on Sandia Flame D

2011 ◽  
Author(s):  
Abdallah Abou-Taouk ◽  
Lars-Erik Eriksson ◽  
Theodore E. Simos ◽  
George Psihoyios ◽  
Ch. Tsitouras ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Cfd Simulations ◽  
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.

Comparison of Numerical and Experimental Results of a Premixed DLE Gas Turbine Combustor

2001 ◽  
Author(s):  
Ruud L. G. M. Eggels ◽  
Christopher T. Brown
Keyword(s):  
Reaction Mechanism ◽  
Gas Turbine ◽  
Combustion Process ◽  
Combustion Efficiency ◽  
Gas Turbine Combustor ◽  
Cfd Modelling ◽  
Recirculation Length ◽  
Global Reaction ◽  
Presumed Pdf ◽  
Pdf Model

A numerical and experimental study on a premixed DLE gas turbine combustor has been performed. Experiments and CFD modelling have been carried out at isothermal and combusting conditions. The measurements were obtained at ERC using two component Laser Doppler Velocimetry. To be able to access the inner part of the combustor, the liners of the combustion chamber were outfitted with quartz windows. Temperature measurements were obtained at a few planes using a thermocouple. Modelling of the combustor has been performed using an in-house CFD code. The combustion process has been modelled using a global reaction mechanism and a Flame Generated Manifold reaction mechanism in combination with a presumed PDF model to incorporate the effect of turbulent fluctuations. The Flame Generated Manifold method uses a flame library, which has been generated by performing a number of laminar one-dimensional flame calculations at representative conditions. Comparing the numerical and experimental quite some differences are observed. The CFD model is able to predict the main features of the flow and combustion process, but does not predict the recirculation length accurately. Both combustion models, however, are able to predict the low combustion efficiency measured at the 1atm test condition.

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.

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