The physico-chemical data and degradation mechanisms of organic molecules containing heteroatoms and the model molecules used to study them remain poorly understood. This is particularly true of phosphorus species widely used as flame inhibitors or contained in plant protection products. Yet these quantities are essential for assessing the impact of atmospheric emissions of these products, sizing stock elimination processes or predicting their evolution if they are subjected to a rise in temperature or pressure, such as during a fire or explosion.
The aim of this project is to develop detailed kinetic models to predict the combustion of toxic chemical agents such as organophosphorus and halogen derivatives. The work revolves around the study of reaction pathways, rate constants and thermodynamic data for the chemical species. The lack of data in the literature and the experimental difficulties associated with the nature of the molecules require the use of theoretical chemistry tools. With the aim of developing predictive kinetic models for the decomposition of new compounds, this project aims to improve and validate the reaction bases for decomposition products, in particular small organophosphorus species such as phosphines, phosphites, phosphonates and phosphorus oxides, based on experimental results.

The research work will consist of re-evaluating and improving the reaction bases for the gas-phase reactions of the small phosphorus products produced by the decomposition of the molecules. These bases, which are common to the decomposition mechanisms of the various products studied, will be validated using data from the literature, in particular flame and shock wave tube data, and new experimental measurements obtained with light phosphorus species. These bases are also important for simulating the combustion inhibition effects of organophosphates used as flame retardants in many materials.

Based in Lorraine, the Laboratoire de Réactions et Génie des Procédés (LRGP) is a joint research unit of the CNRS and the University of Lorraine. It is located in Nancy in Meurthe-et-Moselle. It is mainly located in the city centre, on the premises of the Ecole Nationale des Industries Chimiques de Nancy (ENSIC). The Radical Kinetics Group is part of the laboratory and has recognised expertise in chemical kinetics.