A Horizon 2020 Marie Skłodowska-Curie Innovative Training Network
‘AutoCheMo – Automatic generation of Chemical Models’ is a joint research and training project coordinated by SCM, with the Center for Molecular Modeling (CMM) at Ghent University (T. Verstraelen) and the chair of Technical Thermodynamics (K. Leonhard) at RWTH Aachen University. It is an EU-funded European Industrial Doctorate network (Grant Agreement No 814143) in which the three partners will train 4 PhD students (Early-Stage Researchers, ESRs) in the development of new concepts and tools to advance the field of complex reaction systems modelling.
The automatic derivation of complex chemical models from molecular simulations has the potential to become a very cost-effective tool in the design of industrial chemical reactors. This has driven the enormous progress in the field over the past decades but the exploration of complex reaction networks currently still requires an extensive (and sometimes unfeasible) amount of manual labor. AutoCheMo will surmount these manual bottlenecks by extending established methodologies (ChemTraYzer, ReaxFF and transition state theory) and by addressing their main limitations (scaling towards extended systems, overall reliability and the quantum-mechanical description of anharmonic modes, respectively) with new theoretical models and their corresponding implementations in user-friendly simulation software.