2026-10-14T05:13:21Z https://api.figshare.com/v2/oai

oai:figshare.com:article/33994675 2026-09-25T11:06:34Z category_1 category_4 category_7 category_14 category_873 category_734 category_61 category_69 category_133 portal_63 item_type_3 month_year_09_2026

Kinetic Mechanism Development and Pollutant Chemistry in NH3/H2/CH4 Combustion Sunkyu Shin (23796906) Yu-Chi Kao (24601736) Timo T. Pekkanen (6259865) Yujie Qian (12309594) Yi-Pei Li (1745551) William H. Green (1318902) Biophysics Biochemistry Medicine Molecular Biology Chemical Sciences not elsewhere classified Biological Sciences not elsewhere classified Developmental Biology Inorganic Chemistry Plant Biology underlying chemical interactions ternary composition space systematically investigated across showing good agreement select important reactions limited systematic treatment laminar burning velocities ignition delay times empirical parameter tuning c – n become increasingly complex reaction mechanism generator mechanism builds upon existing kinetic mechanisms kinetic mechanism development comprehensive kinetic mechanism stirred reactor measurements fuel composition expands quality hydrocarbon mechanism calculated kinetic parameters manually merging nh 4 </ sub 3 </ sub 2 </ sub previously validated nh kinetic parameters x </ developed mechanism hydrocarbon submechanisms free fuel flow reactor wide range typically constructed promising carbon pollutant formation pollutant chemistry one approach improve combustibility blending ammonia automatically constructed Ammonia (NH3) is a promising carbon-free fuel, but because it is difficult to combust, blending ammonia with co-fuels such as H2 and CH4 is one approach to improve combustibility. However, the underlying chemical interactions, particularly coupled carbon–nitrogen (C–N) pathways, become increasingly complex as fuel composition expands. Existing kinetic mechanisms are typically constructed by manually merging NH3 and hydrocarbon submechanisms, often with limited systematic treatment of C–N cross chemistry and frequently involving empirical tuning of kinetic parameters. In this work, a comprehensive kinetic mechanism for NH3/H2/CH4 combustion is developed using the Reaction Mechanism Generator without any empirical parameter tuning. The mechanism builds upon a previously validated NH3/H2 model and a recent, high-quality hydrocarbon mechanism. C–N chemistry is obtained from the literature when available and automatically constructed with Reaction Mechanism Generator when not. For select important reactions, we calculated kinetic parameters in this work. The developed mechanism is validated against laminar burning velocities, ignition delay times, and flow reactor and jet-stirred reactor measurements, showing good agreement over a wide range of conditions. Using the validated model, pollutant formation and consumption pathways for NOx, N2O, HCN, and CO are systematically investigated across the ternary composition space. 2026-09-25T00:00:00Z Dataset Dataset 10.1021/acs.jpca.6c04337.s001 https://figshare.com/articles/dataset/Kinetic_Mechanism_Development_and_Pollutant_Chemistry_in_NH_sub_3_sub_H_sub_2_sub_CH_sub_4_sub_Combustion/33994675 CC BY-NC 4.0