Abstract
The need for sustainable energy has incentivized the use of alternative fuels such as light alcohols. In this work, reduced chemistry mechanisms for the prediction of fires (pool fire, tank fire, and flash fire) for two primary alcohols—methanol and ethanol—were developed, aiming to integrate the detailed kinetic model into the computational fluid dynamics (CFD) model. The model accommodates either the pure reactants and products or other intermediates, including soot precursors (C2H2, C2H4, and C3H3), which were identified via sensitivity and reaction path analyses. The developed reduced mechanism was adopted to predict the burning behavior in a 3D domain and for the estimation of the product distribution. The agreement between the experimental data from the literature and estimations resulting from the analysis performed in this work demonstrates the successful application of this method for the integration of kinetic mechanisms and CFD models, opening to an accurate evaluation of safety scenarios and allowing for the proper design of storage and transportation systems involving light alcohols.
Highlights
Several studies dedicated to the development of detailed kinetic mechanisms and accurate submodels for computational fluid dynamics have been performed, as briefly described in the following dedicated paragraphs
All the analyses reported above adopted a built-in, oversimplified kinetic model which did not allow for the detailed simulation of fire or the evaluation of the product distribution
The reaction path analysis was devoted to the individuation of the most relevant intermediates, whereas the sensitivity analysis was committed to the individuation of the most influential reactions involved during the formation of these compounds
Summary
The development of robust and accurate mechanisms predicting the chemistry of light alcohols has positive spillovers in several industrial fields [3,4]. Even though safety has not been regarded as a potential obstacle to the sustainable development of biofuel, many methanol processing or transportation industries often reported having fire accidents, causing casualties and property loss [5,6]. Considering the complexity of the investigated scenarios, the chemical and physical aspects are typically investigated separately. Under this impulse, several studies dedicated to the development of detailed kinetic mechanisms and accurate submodels for computational fluid dynamics have been performed, as briefly described in the following dedicated paragraphs
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