Project Details
Projekt
Atomistic multiscale simulations of char conversion (A07)
Subject Area
Technical Thermodynamics
Term
since 2017
Project identifier
Deutsche Forschungsgemeinschaft (DFG) - Project number 215035359
A7 employs methods from computational chemistry to compute kinetic data for the modelling of char combustion, which is not accessible by experimental measurements. A multiscale ansatz that combines accurate quantum chemical methods with reactive molecular dynamics simulations is used to compute rate constants for elementary reaction steps. The results are used as input for the parameterization of the CRECK-S-B biochar combustion model. Similarly, non-reactive molecular dynamics simulations are used to compute adsorption isotherms and diffusion constants in char pores in the nanometer regime needed for the development of a sorption model for biochar.
DFG Programme
CRC/Transregios
Subproject of
TRR 129:
Oxyflame - Development of Methods and Models to Describe Solid Fuel Reactions within an Oxy-Fuel Atmosphere
Applicant Institution
Rheinisch-Westfälische Technische Hochschule Aachen
Project Heads
Professor Dr. Christof Hättig; Professor Dr. Rochus Schmid
