Role of methane in ammonia combustion in air: From microscale to macroscale

Abstract

Ammonia (NH3) has gained increasing recognition as a carbon-free fuel. To enhance NH3 combustion, reactive gases, like methane (CH4), are usually added to the combustion system. In this work, the role of CH4 in NH3 combustion is systematically studied. A series of reactive force field molecular dynamic (ReaxFF MD) simulations are implemented to investigate effects of CH4 addition on the consumption of NH3 and the yields of nitrogen oxides (NOx) from the atomic perspective: CH4 accelerates the consumption of NH3 by shortening the decomposition time of the first NH3 molecule and increasing the translational kinetic energy of the system; CH4 modifies the yield of NOx by complicating the elementary reactions and introducing additional intermediates. The fuel ratio of CH4 and NH3 between 0.5 and 1 is suggested for a cleaner and enhanced NH3 combustion. By summarising the findings from the latest publications and the present work, the role of CH4 in NH3 combustion is comprehensively analysed from the macroscale and microscale perspectives: CH4 accelerates the progress of NH3 combustion flame, activates chemical reactions, and aggravates NOx emissions at a low CH4 content. Taking the NH3/CH4 combustion as an example, this study provides an exclusive perspective to understand combustion phenomena from the microscale events to macroscale observations.