Exploring the venting properties and reaction mechanism of NH3/Air mixtures by combining experiments and molecular dynamics simulations

Ammonia has the advantages of high energy density, low cost, safe storage and transportation as a hydrogen-rich fuel. However, ammonia is a dangerous chemical with potential safety hazards. Therefore, studying the characteristics of ammonia combustion and explosion can prevent explosion accidents. This work used a 40 L square container to study the explosion venting characteristics of ammonia under different tube lengths when the equivalent ratio was 1. It was found that the maximum pressure and the maximum pressure rise rate inside the container gradually increased as the tube length increased. Meanwhile, the safety assessment of the vent area generated by the experiment was carried out. Finally, the microscopic decomposition mechanism of the NH3/Air system at 2400-3200 K was analyzed by molecular dynamics simulation method. It was found that the decomposition rate of NH3 accelerated as the temperature increased.