Reactive Molecular Dynamics Study of Pollutant Formation Mechanism in Hydrogen/Ammonia/Methanol Ternary
Jingyun Sun1, Qianqian Liu1, Yang Wang1,2
1School of Energy and Environment, Anhui University of Technology, Ma'anshan 243002, China.
Abstract:
Hydrogen, ammonia, and methanol are typical carbon-neutral fuels. Combustion characteristics and pollutant formation problems can be significantly improved by their blending. In this paper, reactive molecular dynamics were used to investigate the pollutant formation characteristics of hydrogen/ammonia/methanol blended fuel combustion and to analyze the mechanisms of CO, CO2, and NOX formation at different temperatures and blending ratios. It was found that heating can significantly increase blending and combustion efficiency, leading to more active oxidizing groups and thus inhibiting N2 production. Blended combustion pollutant formation was affected by coupling effects. NH3 depressed the rate of CO production when CH4O was greater than 30%, but the amount of CO and CO2 was mainly determined by CH4O. This is because CH4O provides more OH, H, and carbon atoms for CO and CO2 to collide efficiently. CH4O facilitates the combustion of NH3 by simplifying the reaction pathway, making it easier to form NOX.
Related Concept Videos
02:50Catalysis
02:14Combustion Energy: A Measure of Stability in Alkanes and Cycloalkanes
Alkanes undergo combustion in the presence of excess oxygen and high-temperature conditions to give carbon dioxide and water. A combustion reaction is the energy source in natural gas, liquified...
01:17Radical Anti-Markovnikov Addition to Alkenes: Mechanism
The mechanism starts with chain initiation, which involves two steps. In the first chain initiation step, a weak peroxide bond is homolytically cleaved upon mild heating to form two alkoxy radicals. In the second initiation step, a hydrogen atom is abstracted by the alkoxy...
02:13Reduction of Alkenes: Catalytic Hydrogenation
Metals like palladium, platinum, and nickel are commonly used in their solid forms — fine powder on an inert surface. As these catalysts remain insoluble in the reaction mixture, they are referred to as heterogeneous catalysts.
The hydrogenation process takes place on the...
03:25Free Energy Changes for Nonstandard States
where R is the gas constant (8.314 J/K·mol), T is the absolute temperature in kelvin, and Q is the reaction quotient. This equation may be used to predict the spontaneity of a process under any given set of conditions.
Reaction Quotient...
02:31Multi-Step Reactions