Computer Construction of Detailed Chemical Kinetic Models for Gas-Phase Reactors

The combustion, oxidation, and pyrolysis chemistry of even simple light hydrocarbons can be extremely complex, involving hundreds or thousands of kinetically significant species. Even relatively minor species can play an important role in the formation of undesirable emissions and byproducts, and their properties and reactions need to be modeled in some detail in order to make accurate predictions. In many technologically important applications, the reaction chemistry is closely coupled with the mixing and heat flow, dramatically increasing the computational difficulty. The most reasonable way to deal with this complexity is to use a computer not only to solve the simulation numerically, but also to construct the model in the first place. We are developing the methods needed to make this sort of computer-aided kinetic modeling feasible for real systems. The computer is used to calculate most of the molecular properties and rate parameters in the model by a variety of quantum- and group-additivity-based te...

[1]  Stuart A. Rice,et al.  Theory of Unimolecular Reactions , 1960 .

[2]  G. Froment,et al.  Computer generation of reaction schemes and rate equations for thermal cracking , 1988 .

[3]  Peter B. Ayscough,et al.  An expert system for hydrocarbon pyrolysis reactions , 1988 .

[4]  G. D. Byrne,et al.  VODE: a variable-coefficient ODE solver , 1989 .

[5]  T. Turányi,et al.  KINAL - a program package for kinetic analysis of reaction mechanisms , 1990, Comput. Chem..

[6]  Tamás Turányi,et al.  Reduction of large reaction mechanisms , 1990 .

[7]  T. Turányi.  Sensitivity analysis of complex kinetic systems. Tools and applications , 1990 .

[8]  Edward R. Ritter,et al.  THERM: THERMODYNAMIC PROPERTY ESTIMATION FOR GAS PHASE RADICALS and MOLECULES , 1991, Proceeding of Data For Discovery.

[9]  Ulrich Maas,et al.  Simplifying chemical kinetics: Intrinsic low-dimensional manifolds in composition space , 1992 .

[10]  Eliseo Ranzi,et al.  new improvements in modeling kinetic schemes for hydrocarbons pyrolysis reactors , 1992 .

[11]  Charles K. Westbrook,et al.  Hydrocarbon ignition: Automatic generation of reaction mechanisms and applications to modeling of engine knock , 1992 .

[12]  R. J. Quann,et al.  Structure-oriented lumping: describing the chemistry of complex hydrocarbon mixtures , 1992 .

[13]  F. P. Di Maio,et al.  KING, a KInetic Network Generator , 1992 .

[14]  Tiziano Faravelli,et al.  Prediction of Kinetic Parameters for Hydrogen Abstraction Reactions , 1993 .

[15]  Linda J. Broadbelt,et al.  Computer Generated Pyrolysis Modeling: On-the-Fly Generation of Species, Reactions, and Rates , 1994 .

[16]  Edward S. Blurock,et al.  Reaction: System for Modeling Chemical Reactions , 1995, J. Chem. Inf. Comput. Sci..

[17]  Anthony M. Dean,et al.  HYDROGEN ATOM BOND INCREMENTS FOR CALCULATION OF THERMODYNAMIC PROPERTIES OF HYDROCARBON RADICAL SPECIES , 1995 .

[18]  Tiziano Faravelli,et al.  Low-temperature combustion: Automatic generation of primary oxidation reactions and lumping procedures , 1995 .

[19]  Stephen B. Jaffe,et al.  Building useful models of complex reaction systems in petroleum refining , 1996 .

[20]  S. Peyerimhoff,et al.  A QUANTUM STATISTICAL ANALYSIS OF THE RATE CONSTANT FOR THE HO2 + NH2 REACTION , 1996 .

[21]  Tamás Turányi,et al.  Chapter 4 Mathematical tools for the construction, investigation and reduction of combustion mechanisms , 1997 .

[22]  M. Klein,et al.  Mechanism based lumping of pyrolysis reactions: Lumping by reactive intermediates , 1997 .

[23]  Linda J. Broadbelt,et al.  Mechanism reduction during computer generation of compact reaction models , 1997 .

[24]  William H. Green,et al.  Rate-Based Construction of Kinetic Models for Complex Systems , 1997 .

[25]  Michael L. Mavrovouniotis,et al.  Construction of complex reaction systems—III. An example: alkylation of olefins , 1997 .

[26]  Michael Frenklach,et al.  PRISM: piecewise reusable implementation of solution mapping. An economical strategy for chemical kinetics , 1998 .

[27]  Jefferson W. Tester,et al.  Incorporation of parametric uncertainty into complex kinetic mechanisms: Application to hydrogen oxidation in supercritical water , 1998 .

[28]  U. Maas,et al.  PDF simulation of turbulent non-premixed CH4/H2-air flames using automatically reduced chemical kinetics , 1998 .

[29]  Tamás Turányi,et al.  Mathematical Tools for the Construction, Investigation and Reduction of Combustion Mechanisms , 1998 .

[30]  C. Westbrook,et al.  A Comprehensive Modeling Study of n-Heptane Oxidation , 1998 .

[31]  R. J. Quann,et al.  Modeling the chemistry of complex petroleum mixtures. , 1998, Environmental health perspectives.

[32]  L. Petzold,et al.  Model reduction for chemical kinetics: an optimization approach , 1999 .

[33]  Ioannis P. Androulakis,et al.  Kinetic mechanism reduction based on an integer programming approach , 2000 .

[34]  A. Dean,et al.  Combustion Chemistry of Nitrogen , 2000 .

[35]  T. Truong.  Reaction class transition state theory: Hydrogen abstraction reactions by hydrogen atoms as test cases , 2000 .

[36]  Pierre-Alexandre Glaude,et al.  Computer Based Generation of Reaction Mechanisms for Gas-phase Oxidation , 2000, Comput. Chem..

[37]  Anthony M. Dean,et al.  Kinetic Analysis of Complex Chemical Activation and Unimolecular Dissociation Reactions using QRRK Theory and the Modified Strong Collision Approximation , 2000 .

[38]  W. Green,et al.  SPLIT-OPERATOR METHODS FOR COMPUTING STEADY-STATE REACTING FLOW-FIELDS , 2001 .

[39]  W. Green,et al.  Reaction Rate Prediction via Group Additivity, Part 2: H-Abstraction from Alkenes, Alkynes, Alcohols, Aldehydes, and Acids by H Atoms , 2001 .

[40]  William H. Green,et al.  Reaction Rate Prediction via Group Additivity Part 1: H Abstraction from Alkanes by H and CH3 , 2001 .

[41]  William H. Green,et al.  Rate-based screening of pressure-dependent reaction networks , 2001 .

[42]  W. Green,et al.  Detailed Kinetic Study of the Growth of Small Polycyclic Aromatic Hydrocarbons. 1. 1-Naphthyl + Ethyne † , 2001 .