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Thank John for inviting me to give this talk.
The goal of our studies (for the most part), is to understand what chemical reactions occur in combustion systems, and how they occur, i.e. what are the underlying mechanisms and how fast are these.
Our philosophy is to rely as little as possible on existing data,
Before I explain the methodology we followed, let me take a step back and list some of the key physical quantities and protocols used in modelling , as well as the information dependencies of these.
This cartoon illustrates a state-specific mass balance of the reacting species, which is written down mathematically with a ME.
ME eqn is an integro-dfferential expression for the rate of change of a complex i at a given EJ.
One such eqn for each stable comlex (well)
J-dependence not shown
the probability of a molecule with energy E’ ending with energy E after a collision is modelled using the ‘exponential down’ form.
&lt;Edown&gt; is an empirical parameter, that can be obtained by fitting experimental data
we start from the Schrödinger equation, which we solve approximately using standard QC techniques to obtain info of some relevant parts of the PES (i.e. complexes and TS).
Soot formation is a complicated process involving different phases, length and time scales. Understanding it is one of the biggest challenges of combustion chemistry.
Formation of the first aromatics is thought to be the limiting step for soot inception.