Evaluation, Reduction, and Validation of a New Skeletal Mechanism for the Cofiring of NH3 and CH4

Yuhang Li; Zhonghua Jin; Zhichao Wang; Houzhang Tan; Zixiu Jia; Baochong Cui; Shangkun Zhou; Faqi Bai

doi:10.1021/acsomega.3c07094

Evaluation, Reduction, and Validation of a New Skeletal Mechanism for the Cofiring of NH₃ and CH₄

ACS Omega. 2023 Nov 27;8(49):47113-47122. doi: 10.1021/acsomega.3c07094. eCollection 2023 Dec 12.

Authors

Yuhang Li¹, Zhonghua Jin², Zhichao Wang², Houzhang Tan³, Zixiu Jia², Baochong Cui³, Shangkun Zhou³, Faqi Bai⁴

Affiliations

¹ State Key Laboratory of Multiphase Flow in Power Engineering, Department of Thermal Engineering, Xi'an Jiaotong University, Xi'an, Shaanxi Province 710049, China.
² Xi'an Thermal Power Research Institute Co., Ltd., Xi'an, Shaanxi Province 710054, China.
³ MOE Key Laboratory of Thermo-Fluid Science and Engineering, Department of Thermal Engineering, Xi'an Jiaotong University, Xi'an, Shaanxi Province 710049, China.
⁴ Huaneng Power International, Inc., Beijing 100084, China.

Abstract

The evaluation and reduction of kinetic models for the cofiring of NH₃ and CH₄ can help to guide the application of NH₃ and CH₄ in industrial equipment. In this work, eight detailed kinetic models on the cofiring of NH₃ and CH₄ and 15 detailed kinetic models on the NH₃ combustion are collected and evaluated based on error function and experiment measurement, and the detailed mechanism of 169 species and 1268 elementary reactions with the best overall performance was determined. By using two mechanism reduction methods of directed relation graph with error propagation (DRGEP) and DRGEP with sensitivity analysis (DRGEPSA), the skeletal mechanism of 45 species and 344 elementary reactions is achieved within the temperatures of 1000-2000 K, pressures of 1-60 atm, and equivalence ratios of 0.5-2.0. The skeletal mechanism is comprehensively validated and achieves good consistency with the detailed mechanism in predicting the laminar burning velocity, species concentration, and ignition delay time. The maximum relative error between the skeletal mechanism and the detailed mechanism is less than 13%.