Software Enhanced Research iN Transient kinetics

01 October 2018 → 31 March 2020
European funding: framework programme
Principal investigator
Research disciplines
  • Engineering and technology
    • Chemical kinetics and thermodynamics
microKinetic Engine
Other information
Project description

The microKinetic Engine (μKE), an existing user-friendly software for steady-state simulation purposes which is ready for commercialization, will find a totally new application area by incorporating the ability to account for important transient occurrences commonly encountered in industry, e.g., startup, shutdown and perturbations of the continuous flow reactor operation. The implementation of a transient solution strategy will also render the software more robust, even for steady-state simulations. It will allow a smoother, more ‘serene’ evolution towards the mathematical solution of the set of equations describing the simulated process/reaction. Regarding reaction kinetics determination, implementing the possibility of transient kinetic data analysis will provide a deeper insight into the underlying reaction mechanism. Catalyst deactivation, as an inevitable transient phenomenon, will be explained and addressed either in a global manner, or even in terms of microkinetics, i.e., elementary reaction steps.

Funded by the European Union. Views and opinions expressed are however those of the author(s) only and do not necessarily reflect those of the European Union or the European Research Council Executive Agency (ERCEA). Neither the European Union nor the authority can be held responsible for them.