Reaction mechanism generator를 이용한 고온 환경 에탄 건식 개질 상세 메커니즘 생성 및 검증 연구
Development and Validation of a Detailed Mechanism Generated by the Reaction Mechanism Generator for High-Temperature Ethane Dry Reforming
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A detailed kinetic mechanism of ethane dry reforming in thermal plasma was generated using the reaction mechanism generator(RMG). Although the temperature of thermal plasmas exceeds typical combustion temperatures, chemical mechanisms suitable for this high-temperature range have been scarce. Therefore, considering the reaction temperature of thermal plasma, we attempted to generate a mechanism for a temperature range of 1500-4500 K, incorporating pressure-dependent reactions, in a systematic manner using RMG, and tested its predictive performance. The final mechanism consisted of 49 species and 652 reactions, including C3 intermediate hydrocarbons that are not present in Gri-Mech 3.0. To evaluate the predictive performance of the generated mechanism, numerical simulations of a reactor network model for ethane dry reforming using atmospheric-pressure microwave plasma were conducted, and the results were compared with previously measured data as well as those obtained using Gri-Mech 3.0. The simulated concentrations showed good agreement with values measured using gas chromatography. From reaction path analysis, it was found that the reaction pathways most responsible for H2 production were hydrogen abstraction reactions from hydrocarbons smaller than C2 in the plasma stream, and from hydrocarbons larger than C2 in the surrounding stream. Notably, Gri-Mech 3.0 has been successful in analyzing high-temperature dry reforming of light hydrocarbons as it includes most of the key reaction pathways.
Abstract
A detailed kinetic mechanism of ethane dry reforming in thermal plasma was generated using the reaction mechanism generator(RMG). Although the temperature of thermal plasmas exceeds typical combustion temperatures, chemical mechanisms suitable for this high-temperature range have been scarce. Therefore, considering the reaction temperature of thermal plasma, we attempted to generate a mechanism for a temperature range of 1500-4500 K, incorporating pressure-dependent reactions, in a systematic manner using RMG, and tested its predictive performance. The final mechanism consisted of 49 species and 652 reactions, including C3 intermediate hydrocarbons that are not present in Gri-Mech 3.0. To evaluate the predictive performance of the generated mechanism, numerical simulations of a reactor network model for ethane dry reforming using atmospheric-pressure microwave plasma were conducted, and the results were compared with previously measured data as well as those obtained using Gri-Mech 3.0. The simulated concentrations showed good agreement with values measured using gas chromatography. From reaction path analysis, it was found that the reaction pathways most responsible for H2 production were hydrogen abstraction reactions from hydrocarbons smaller than C2 in the plasma stream, and from hydrocarbons larger than C2 in the surrounding stream. Notably, Gri-Mech 3.0 has been successful in analyzing high-temperature dry reforming of light hydrocarbons as it includes most of the key reaction pathways.