Software for chemical reaction simulation in ICE

Question

I want to study what happens in a internal combustion engine in which fossil fuels are mixed along with other chemical additives.

Example:

Acetone drastically reduces surface tension.
Most fuel molecules are sluggish when it comes to their natural frequency. But acetone has inherent molecular vibration that "stirs up" the fuel molecules, to break the surface tension.  This results in a more complete vaporization with the various other factors remaining the same. More complete vaporization means less wasted fuel, hence the increased gas mileage from the increased thermal efficiency.

Along with this I also want to study the emission of $\ce{CO2,\ O2\,\ H2O}$ and more.

Is it possible to carry out the above phenomena/process in a virtual simulator ?

Answer 1

I am not sure about the phenomena you are describing but simulators are just tools with built-in models and thermodynamic data together.

What you need is, for example, to find some kinetic (combustion kinetic) that it has in its equation a parameter regarding the acetone concentration.

Try to find at the literature some of these kinetic equations, if you are student you can access with your university credentials into sciencedirect.com papers.

If not, check arxiv.org or google ;)

Once you have these, then you can use simulators to reproduce your "special" kinetic.

Another possibility is to describe better your system behaviour (including graphs) and try to fit them suing a correlation or a polynomial fit. Or ask the mathematicians, they could recognise models just seeing the patterns and give you an equation type that you can use.

Check this paper as an example;

http://www.combustion.org.uk/ECM_2007/ecm2007_papers/1-20.pdf