Advanced simulation of combustion characteristics for hazardous nitrogenous compounds using multi-component gaseous fuels

Abstract

Nitrogen-containing compounds are widely used as raw materials or intermediates in industries such as pharmaceuticals, dyes, explosives, and plastics. However, there is a lack of reliable and effective research methods for accurately predicting the consequences of accidents involving hazardous nitrogenous chemicals. This paper presents a novel method for simulating the combustion characteristics of nitrogen-containing hazardous chemicals, such as Hexogen (RDX) and Octogen (HMX), using multi-component gaseous small molecule fuels. The method relies on a theoretical modeling approach and numerical simulation to predict the behavior of intermediate combustion products. Key advancements include establishing a standard modeling method identifying 11 different small molecule components, and creating predictive model libraries through combinatorial methods. This approach moves away from traditional target matching by calculating proportion coefficients for each component based on their contribution to ignition characteristics. The feasibility and accuracy of this method were validated through experiments using a microscale calorimeter (MCC), demonstrating a high correlation (0.9981) between experimental results and model predictions. This method was found particularly effective for real-time prediction of thermal hazards in high-rise building scenarios, exemplified by 2-Ethylhexyl nitrate (EHN). The paper concludes with the identification of optimal multi-component models for RDX and HMX, highlighting the significant role of hydrogen cyanide (HCN) and unsaturated hydrocarbons in these models.