I am working as a research assistant in the CRC/TRR 129 Oxyflame in project A7 the atomistic multiscale simulation of char combustion.
Our goal is the development of a computational char combustion model with parameters that are directly related to verifiable physico-chemical processes and are predictable via simulations. With this we can improve the parameters of the simulations of the other projects within the CRC and as synergetic effect generate better predictions.
I am developing automatised char model generation. I want to stress that to the best of our knowledge there is NO method present in the literature to construct char models with input parameters including mass percentages of elements, porosity, curvature and specified amounts of functional groups. But for our purpose it is essential to be able to construct different kinds of char models in an controlled and easy fashion having these input parameters. The goal is, that we will be able to generate models of all kinds of char by just pressing a button.
As starting point for this goal I devised a python code that starting from a random plane as input builds a char model. The code adds planes in the carbon-carbon interlayer distance, places carbon atoms onto these, optimizes the positions with a LAMMPS code and adds hydrogen and oxygen atoms to it. For a comparision of HRTEM images and our model I created a TEM simulation tool for our models.
Having char models we can use them for adsorption simulations. In a proof of principle study we have already compared adsorption values of different gases from our simulations and experiments finding the same trends for the gases. Currently, I am continuing with the work on adsorption simulations. This year I want to finish the papers on adsorption and the char model and with them my PhD.