TY - JOUR
T1 - Numerical simulation of thermal conversion of aromatic hydrocarbons in the presence of hydrogen and steam using a detailed chemical kinetic model
AU - Norinaga, Koyo
AU - Sakurai, Yasuhiro
AU - Sato, Ryota
AU - Hayashi, Jun Ichiro
N1 - Funding Information:
The authors are grateful to the New Energy and Industrial Technology Development Organization (NEDO) for their financial support to this study.
PY - 2011/12/15
Y1 - 2011/12/15
N2 - A detailed chemical kinetic model with a reaction mechanism consisting of thousands of elementary step-like reactions has been successfully applied to predict the combustion and pyrolysis characteristics of hydrocarbon fuels. This approach, however, has seldom been used for predicting steam reforming of aromatic hydrocarbons. In this study, the predictive capability of an existing detailed chemical kinetic model was critically evaluated for the thermal conversion rates of aromatic hydrocarbons in the presence of hydrogen and steam. Published experimental data on steam reforming of simulated coke oven gas (a mixture of hydrogen, steam, and an aromatic hydrocarbon such as benzene, toluene, or naphthalene) in a tubular flow reactor (total pressure of 160 kPa, temperature of 1073-1673 K, and residence time of up to 1 s) were used for the evaluations. Simulations based on a kinetic model that consists of more than 200 chemical species, more than 2000 elementary step-like reactions, and a plug flow reactor model well reproduced experimental results for major products such as CO, CO2, and CH4 as well as the conversion trends of source aromatic hydrocarbons. The coke yield was also fairly well predicted under the assumption that the computationally obtained total yields of polycyclic aromatic hydrocarbons and acetylene, both of which are the most likely coke precursors, correspond to the experimentally determined coke yields. In addition, the influences of the hydrogen partial pressure and residence time on the product distributions were also well predicted for the naphthalene conversion.
AB - A detailed chemical kinetic model with a reaction mechanism consisting of thousands of elementary step-like reactions has been successfully applied to predict the combustion and pyrolysis characteristics of hydrocarbon fuels. This approach, however, has seldom been used for predicting steam reforming of aromatic hydrocarbons. In this study, the predictive capability of an existing detailed chemical kinetic model was critically evaluated for the thermal conversion rates of aromatic hydrocarbons in the presence of hydrogen and steam. Published experimental data on steam reforming of simulated coke oven gas (a mixture of hydrogen, steam, and an aromatic hydrocarbon such as benzene, toluene, or naphthalene) in a tubular flow reactor (total pressure of 160 kPa, temperature of 1073-1673 K, and residence time of up to 1 s) were used for the evaluations. Simulations based on a kinetic model that consists of more than 200 chemical species, more than 2000 elementary step-like reactions, and a plug flow reactor model well reproduced experimental results for major products such as CO, CO2, and CH4 as well as the conversion trends of source aromatic hydrocarbons. The coke yield was also fairly well predicted under the assumption that the computationally obtained total yields of polycyclic aromatic hydrocarbons and acetylene, both of which are the most likely coke precursors, correspond to the experimentally determined coke yields. In addition, the influences of the hydrogen partial pressure and residence time on the product distributions were also well predicted for the naphthalene conversion.
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U2 - 10.1016/j.cej.2011.10.003
DO - 10.1016/j.cej.2011.10.003
M3 - Article
AN - SCOPUS:84857642540
VL - 178
SP - 282
EP - 290
JO - Chemical Engineering Journal
JF - Chemical Engineering Journal
SN - 1385-8947
ER -