Project description
Automatic generation of complex chemical models supports industrial reactor design
Chemical reactions that produce new compounds are vital to almost all areas of chemical and materials research, development and production. The design of the chemical reactors in which the reactions take place must suit the intended goal of the reaction. However, many processes are complex reaction networks rather than a couple of reactants and a product, making reactor design challenging. With the support of the Marie Skłodowska-Curie Actions programme, the AutoCheMo project will create and coordinate a training network to develop new theoretical models and implement them in user-friendly simulation software. The aim is to enable automatic derivation of complex chemical models from molecular simulations to support the design of industrial chemical reactors.
Objective
The scientific software company SCM, the Center for Molecular Modeling at Ghent University, and the Leonhard group at RWTH Aachen University, who share established collaborations in method development and software implementation as well as in the training of PhD students, propose to develop 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. We 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. The project contains four well-aimed research-oriented work packages, with one ESR taking the lead in each topic but with plenty opportunities to collaborate and exchange results. Each topic touches upon the expertise of all beneficiaries, yet they all have their own commercial or academic perspective on the project. Research actions are organized in conjunction with local and network-wide training, including academic and industrial specialist courses, transferable skills training, (international) workshops and training-through-research. The training events are dispersed throughout the timeline of the project, which will be an ideal platform for the ESRs to flourish and become future leaders in academic or industrial research.
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Coordinator
1081 HV Amsterdam
Netherlands
The organization defined itself as SME (small and medium-sized enterprise) at the time the Grant Agreement was signed.