Detailed chemical kinetic modeling of pyrolysis of ethylene, acetylene, and propylene at 1073-1373 K with a plug-flow reactor model

Koyo Norinaga, Vinod M. Janardhanan, Olaf Deutschmann

Research output: Contribution to journalArticle

55 Citations (Scopus)

Abstract

This study examines the predictive capability of our recently proposed reaction mechanism (Norinaga and Deutschmann, Ind Eng Chem Res 2007, 46, 3547) for hydrocarbon pyrolysis at varying temperature. The conventional flow reactor experiments were conducted at 8 kPa, over the temperature range 1073-1373 K, using ethylene, acetylene, and propylene as reactants to validate the mechanism. More than 40 compounds were identified and quantitatively analyzed by on- and off-line gas chromatography. The chemical reaction schemes consisting of 227 species and 827 reactions were coupled with a plug-flow reactor model that incorporated the experimentally measured axial temperature profile of the reactor. Comparisons between the computations and the experiments are presented for more than 30 products including hydrogen and hydrocarbons ranging from methane to coronene as a function of temperature. The model can predict the compositions of major products (mole fractions larger than 10-2) in the pyrolysis of three hydrocarbons with satisfactory accuracies over the whole temperature range considered. Mole fraction profiles of minor compounds including polycyclic aromatic hydrocarbons (PAHs) up to three ring systems, such as phenanthrene, anthracene, and phenylnaphthalene, are also fairly modeled. At temperatures lower than 1273 K, larger PAHs were underpredicted and the deviation became larger with decreasing temperature and increasing molecular mass of PAHs, while better agreements were found at temperatures higher than 1323 K.

Original languageEnglish
Pages (from-to)199-208
Number of pages10
JournalInternational Journal of Chemical Kinetics
Volume40
Issue number4
DOIs
Publication statusPublished - Apr 1 2008

Fingerprint

Acetylene
plugs
propylene
Reaction kinetics
acetylene
Propylene
pyrolysis
Ethylene
reaction kinetics
Pyrolysis
ethylene
reactors
polycyclic aromatic hydrocarbons
Temperature
hydrocarbons
Polycyclic Aromatic Hydrocarbons
Polycyclic aromatic hydrocarbons
Hydrocarbons
temperature
phenanthrene

All Science Journal Classification (ASJC) codes

  • Biochemistry
  • Physical and Theoretical Chemistry
  • Organic Chemistry
  • Inorganic Chemistry

Cite this

Detailed chemical kinetic modeling of pyrolysis of ethylene, acetylene, and propylene at 1073-1373 K with a plug-flow reactor model. / Norinaga, Koyo; Janardhanan, Vinod M.; Deutschmann, Olaf.

In: International Journal of Chemical Kinetics, Vol. 40, No. 4, 01.04.2008, p. 199-208.

Research output: Contribution to journalArticle

@article{eb0cb9528a2b485dbffd798d5fb0c95f,
title = "Detailed chemical kinetic modeling of pyrolysis of ethylene, acetylene, and propylene at 1073-1373 K with a plug-flow reactor model",
abstract = "This study examines the predictive capability of our recently proposed reaction mechanism (Norinaga and Deutschmann, Ind Eng Chem Res 2007, 46, 3547) for hydrocarbon pyrolysis at varying temperature. The conventional flow reactor experiments were conducted at 8 kPa, over the temperature range 1073-1373 K, using ethylene, acetylene, and propylene as reactants to validate the mechanism. More than 40 compounds were identified and quantitatively analyzed by on- and off-line gas chromatography. The chemical reaction schemes consisting of 227 species and 827 reactions were coupled with a plug-flow reactor model that incorporated the experimentally measured axial temperature profile of the reactor. Comparisons between the computations and the experiments are presented for more than 30 products including hydrogen and hydrocarbons ranging from methane to coronene as a function of temperature. The model can predict the compositions of major products (mole fractions larger than 10-2) in the pyrolysis of three hydrocarbons with satisfactory accuracies over the whole temperature range considered. Mole fraction profiles of minor compounds including polycyclic aromatic hydrocarbons (PAHs) up to three ring systems, such as phenanthrene, anthracene, and phenylnaphthalene, are also fairly modeled. At temperatures lower than 1273 K, larger PAHs were underpredicted and the deviation became larger with decreasing temperature and increasing molecular mass of PAHs, while better agreements were found at temperatures higher than 1323 K.",
author = "Koyo Norinaga and Janardhanan, {Vinod M.} and Olaf Deutschmann",
year = "2008",
month = "4",
day = "1",
doi = "10.1002/kin.20302",
language = "English",
volume = "40",
pages = "199--208",
journal = "International Journal of Chemical Kinetics",
issn = "0538-8066",
publisher = "John Wiley and Sons Inc.",
number = "4",

}

TY - JOUR

T1 - Detailed chemical kinetic modeling of pyrolysis of ethylene, acetylene, and propylene at 1073-1373 K with a plug-flow reactor model

AU - Norinaga, Koyo

AU - Janardhanan, Vinod M.

AU - Deutschmann, Olaf

PY - 2008/4/1

Y1 - 2008/4/1

N2 - This study examines the predictive capability of our recently proposed reaction mechanism (Norinaga and Deutschmann, Ind Eng Chem Res 2007, 46, 3547) for hydrocarbon pyrolysis at varying temperature. The conventional flow reactor experiments were conducted at 8 kPa, over the temperature range 1073-1373 K, using ethylene, acetylene, and propylene as reactants to validate the mechanism. More than 40 compounds were identified and quantitatively analyzed by on- and off-line gas chromatography. The chemical reaction schemes consisting of 227 species and 827 reactions were coupled with a plug-flow reactor model that incorporated the experimentally measured axial temperature profile of the reactor. Comparisons between the computations and the experiments are presented for more than 30 products including hydrogen and hydrocarbons ranging from methane to coronene as a function of temperature. The model can predict the compositions of major products (mole fractions larger than 10-2) in the pyrolysis of three hydrocarbons with satisfactory accuracies over the whole temperature range considered. Mole fraction profiles of minor compounds including polycyclic aromatic hydrocarbons (PAHs) up to three ring systems, such as phenanthrene, anthracene, and phenylnaphthalene, are also fairly modeled. At temperatures lower than 1273 K, larger PAHs were underpredicted and the deviation became larger with decreasing temperature and increasing molecular mass of PAHs, while better agreements were found at temperatures higher than 1323 K.

AB - This study examines the predictive capability of our recently proposed reaction mechanism (Norinaga and Deutschmann, Ind Eng Chem Res 2007, 46, 3547) for hydrocarbon pyrolysis at varying temperature. The conventional flow reactor experiments were conducted at 8 kPa, over the temperature range 1073-1373 K, using ethylene, acetylene, and propylene as reactants to validate the mechanism. More than 40 compounds were identified and quantitatively analyzed by on- and off-line gas chromatography. The chemical reaction schemes consisting of 227 species and 827 reactions were coupled with a plug-flow reactor model that incorporated the experimentally measured axial temperature profile of the reactor. Comparisons between the computations and the experiments are presented for more than 30 products including hydrogen and hydrocarbons ranging from methane to coronene as a function of temperature. The model can predict the compositions of major products (mole fractions larger than 10-2) in the pyrolysis of three hydrocarbons with satisfactory accuracies over the whole temperature range considered. Mole fraction profiles of minor compounds including polycyclic aromatic hydrocarbons (PAHs) up to three ring systems, such as phenanthrene, anthracene, and phenylnaphthalene, are also fairly modeled. At temperatures lower than 1273 K, larger PAHs were underpredicted and the deviation became larger with decreasing temperature and increasing molecular mass of PAHs, while better agreements were found at temperatures higher than 1323 K.

UR - http://www.scopus.com/inward/record.url?scp=40749107037&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=40749107037&partnerID=8YFLogxK

U2 - 10.1002/kin.20302

DO - 10.1002/kin.20302

M3 - Article

AN - SCOPUS:40749107037

VL - 40

SP - 199

EP - 208

JO - International Journal of Chemical Kinetics

JF - International Journal of Chemical Kinetics

SN - 0538-8066

IS - 4

ER -