Atomistic multiscale simulations of char conversion

Atomistic multiscale simulation of char combustion Burning coal is a highly complex phenomenon. Both, the pyrolysis of coal to char and its subsequent combustion depend on processes
occurring on different length- and timescales.

The topic of project A7 is the development of a multiscale simulation method for the char combustion, based on atomistic quantum chemical calculations and molecular dynamics simulations.
By means of a multiscale approach, which combines accurate quantum chemical calculations for thermodynamic quantities (reaction, activation and adsorption energies) with molecular dynamics for an efficient description of the dynamics, all the processes which are relevant for the char combustion including the elementary reaction steps of the oxidation, the physi- and chemisorption and the diffusion will be described together. The aim of the simulations is the development of a computational char combustion model with parameters that are directly related to verifiable physico-chemical processes and, thus, are predictable via simulations.

On the long run, this predictive theoretical approach will allow us to resolve
and understand the process on an atomistic level and to shed led on areas not directly
accessible by experimental measurements.