While fossil fuels have historically dominated global energy consumption, their combustion remains a primary source of atmospheric carbon dioxide. To meet ambitious climate targets, the focus has shifted toward Carbon Capture, Utilization, and Storage (CCUS) technologies. Among these, Bio-energy with Carbon Capture, Utilization, and Storage (BECCUS) stands out as a critical carbon dioxide removal (CDR) strategy. By using biomass, which naturally absorbs carbon as it grows, and capturing the emissions during use, BECCUS offers the unique potential for negative carbon emissions. This process effectively removes CO2 from the industrial cycle.
As the Oxyflame project enters its final funding period (2023 – 2025), our research focuses on bridging the gap between atomistic simulations and reactor experiments.
Explore our latest research highlights and technical milestones below:
We investigated potential oxidation mechanisms of organic sulfur functional groups during char combustion, specifically focusing on thiols and thiophenes. Our research reveals a stepwise oxidation process of terminal SFGs driven by OH radicals. During combustion, sulfur is eventually eliminated as sulfurous acid species or SOx.
Ignite your interest in Sulfur Oxidation: Explore the findings!
Epoxides are important intermediates in low-temperature combustion. Utilizing GFN2-xTB molecular dynamics simulations, we successfully uncovered the formation mechanisms, activation barriers for surface mobility, and the decomposition pathways of these species on char surfaces.
Explore Epoxide mobility in combustion!
HyATraX is an open-source tool developed to generate approximate transition state structures for hydrogen abstraction reactions. These reactions are critical as they typically initiate the decomposition of Polycyclic Aromatic Hydrocarbons (PAHs) during pyrolysis and combustion processes.
To simulate pyrolysis or conversion processes for time scales of several seconds, thermodynamic and kinetic data from atomistic simulations were implemented into the OpenSMOKE++ environment via a Python interface.
This workflow was demonstrated using 2,5-diketopiperazine (DKP) as a model compound for biomass peptides. By implementing a newly generated pyrolysis mechanism, we successfully reproduced the NOx precursor trends observed in real fluidized bed reactors. Our findings show that hydrogen cyanide (HCN) is the predominant NOx precursor, followed by ammonia (NH3).
4. Closing the Gap: From Atomistic Simulation to Reactor Observations
The results and methodologies developed during the earlier funding periods of the Oxyflame project are summarized in our comprehensive book article. This work provides the foundation for our current multiscale simulation approach.
Detailed descriptions and further publications can also be found in our Archive Section.
