TY - GEN A1 - Shrestha, Krishna Prasad A1 - Mai, Tam V.‐T. A1 - Giri, Sushant A1 - Reddy, V. Mahendra A1 - Szőri, Milán A1 - Verma, Rakhi A1 - Mauss, Fabian A1 - Giri, Binod Raj A1 - Huynh, Lam Kim T1 - Reaction kinetics of NH₂ with H₂CO and CH₃CHO : modeling implications for NH₃‐dual fuel blends T2 - International journal of chemical kinetics N2 - Carbon‐free fuels like ammonia (NH₃) and hydrogen (H₂) offer significant potential in combating global warming by reducing greenhouse gas emissions and moving toward zero carbon emissions. Over the past few years, our research has focused on understanding the combustion behavior of carbon‐neutral and carbon‐free fuels. In particular, we have explored the combustion characteristics of NH₃ when blended with various hydrocarbons and oxygenates. Our investigation revealed that carbon‐nitrogen cross‐chemistry plays a crucial role in shaping the combustion properties of NH3‐hydrocarbon/oxygenate blends. Specifically, the chemistry of amino (NH₂) radicals is vital in influencing the low‐temperature reactivity of these blends. Understanding the interactions between carbon and nitrogen is essential for optimizing combustion processes and improving the emissions profile of NH₃‐based fuels. Recognizing the significance of this cross‐chemistry, we investigated the reaction kinetics of NH₂ radicals with formaldehyde (H₂CO) and acetaldehyde (CH₃CHO) using high‐level ab initio and transition state theory calculations. We computed the potential energy profiles of these reactions at the CCSD(T)/CBS//M06‐2X/aug‐cc‐pVTZ level of theory to analyze the reactivity of NH2 radicals at various C─H bond sites. The newly derived rate constants have proven to be highly sensitive for modeling the low‐temperature oxidation of NH₃‐dual fuel blends, significantly enhancing the predictive accuracy of our previously published kinetic models. This work offers valuable insights into the role of NH₂ radicals, thereby advancing the development of NH₃‐dual fuel systems. Y1 - 2025 U6 - https://doi.org/10.1002/kin.21781 SN - 0538-8066 SN - 1097-4601 VL - 57 IS - 7 SP - 403 EP - 416 PB - Wiley CY - New York ER - TY - GEN A1 - Giri, Binod Raj A1 - Mai, Tam V.‐T. A1 - Shrestha, Krishna Prasad A1 - Giri, Sushant A1 - Naik, R. Thirumaleswara A1 - Verma, Rakhi A1 - Mauss, Fabian A1 - Huynh, Lam K. T1 - Theoretical kinetic study of NH₂ reactions with dimethyl ether and diethyl ether : implications for kinetic modeling T2 - International journal of chemical kinetics N2 - Ammonia (NH₃) and hydrogen (H₂) have emerged as promising carbon‐free fuels to help mitigate global warming by reducing greenhouse gas emissions. Our ongoing research currently focuses on understanding the combustion characteristics of NH₃ blends with oxygenates and hydrocarbons, uncovering the critical role of carbon–nitrogen cross‐reactions in accurately modeling their combustion behavior. Amino (NH₂) radicals, which are abundant in ammonia and nitrogen‐rich environments, strongly influence the low‐temperature reactivity of NH₃‐hydrocarbon/oxygenate mixtures, affecting overall reactivity and emission characteristics. Recognizing the importance of NH₂ radicals, we investigated the reaction kinetics of NH₂ with dimethyl ether (DME, CH₃OCH₃) and diethyl ether (DEE, CH₃CH₂OCH₂CH₃) using appropriate high‐level ab initio and statistical rate theory methods. We computed the potential energy profiles at the CCSD(T)/cc‐pV(T, Q)Z//M06‐2X/aug‐cc‐pVTZ level of theory, analyzing the reactivity of NH₂ radicals at various C─H sites of these diethers. Incorporating these newly derived rate parameters, our updated kinetic model successfully captures previous experimental data, addressing the modeling challenges encountered in our earlier studies. Our findings, including insights into the impact of NH₂ radicals, contribute to an understanding of ammonia combustion and its potential in achieving carbon‐neutral energy systems. KW - Diethyl ether KW - Dimethyl ether KW - Kinetic modeling KW - NH Y1 - 2025 U6 - https://doi.org/10.1002/kin.21779 SN - 0538-8066 SN - 1097-4601 VL - 57 IS - 6 SP - 353 EP - 363 PB - Wiley CY - Hoboken, NJ ER -