NATIONAL RESEARCH PROJECT

Fossil fuels are major air pollutants; their combustion releases important amounts of toxic gases and carbon dioxide into the atmosphere. They are also largely responsible for the formation of polycyclic aromatic hydrocarbons (PAHs), produced from the pyrolysis of gasoline additives. All of these noxious gases are a threat to human health and the increase of carbon dioxide emissions is decisively contributing to global warming. Biofuels obtained from biomass provide a sustainable alternative to fossil fuels. When burning in a vehicle engine, they produce less soot and toxic gases and emit smaller amounts of carbon dioxide than conventional fuels. Their production is still subject to certain technical difficulties but when these difficulties are overcome, it is possible that they became the gasoline of the future.

One way of knowing what happens in a combustion engine is to simulate the process that takes place using computational models. However, this is not an easy task because of the large number of chemical reactions involved, although it is possible to classify them (hydrogen abstraction, decomposition, isomerization, etc.) and reduce the problem to elementary processes. Within this project, we study, from a computational point of view, the main reactions occurring during the combustion of long-chain alcohols (n-pentanol to n-octanol) and fatty acid methyl esters.

The general objective is the simulation of reaction mechanisms involving biofuels and gasoline additives, through the development and implementation of an automated computational protocol able to evaluate thermal rate constants of elementary chemical reactions in different conditions of temperature and pressure. The computed elementary thermal rate constants will serve as input for kinetic mechanism simulation, a task that will be performed by our integrated platform.