Kinetics modeling of carbon nanoparticles production for innovative application in laminar flames



MSc Thesis Kinetics Nanoparticles

Formation of carbonaceous particles in combustion processes significantly impacts human health and environment, but in-flame synthesis of carbon nanomaterials is also of strong industrial interest. Carbon black is a classic example of a largely used flame-made nanomaterial. Recently, a new class of carbon nanoparticles (CNPs) has been highlighted as useful for industrial applications such as solar cells, light emitting diodes, biological labeling, sensors and catalysis. The tuning of operating conditions (i.e., residence time, temperature, fuel, type of combustor), and the design of the device used to extract the CNPs, can drive the process towards the formation of valuable CNPs.

The starting point for an accurate description of CNPs formation is a reliable model for the gas phase oxidation of hydrocarbon fuels. Recent advancements in theoretical gas phase kinetics, coupled with
reliable rate constant estimates, allow for a detailed interpretation of relevant chemical pathways. Once the Monocyclic Aromatic Hydrocarbons (MAHs) are formed, many concurrent pathways contribute to the successive growth of PAHs and soot.

This thesis aims at extending the CRECK kinetic framework by means of state of the art theoretical methods allowing to derive rate rules for relevant reaction classes in PAHs and soot formation processes, for application in flame synthesis of high added value materials.



Duration: 12 months

Experimental activities: no

Skills: basics of chemical kinetics

Advisor: Tiziano Faravelli

People involved: Carlo Cavallotti, Matteo Pelucchi