This project combines computer simulation with materials’ synthesis and experimental characterization with the scope of optimizing the design of liquid-phase systems for chemical technologies. Optimization in this context means improvement in efficiency, sustainability and environmental impact.


Scarcity of resources and global warming are possibly the biggest challenges humanity is facing. The most vital of the scarce resources are clean air, water and energy. The ENACT project intends to address these challenges, particularly taking into consideration that the production and storage of one of the resources (ENERGY) has a huge impact on the other two (AIR and WATER) and on Global Warming. ENACT approaches these challenges from the field of sustainable chemical technologies.



  • The project uses computer  simulations and experiments and the dynamic relation between their results

  • Computer simulations offer a first understanding of the structural, dynamical, and thermodynamic properties of a variety of systems while allowing to adjust  at will both, materials and external conditions.

  • The knowledge thus obtained is transferred to the experimental partners who then synthesize and characterize the selected systems.

  • A new computational cycle may be required if they do not perform as expected, or prove difficult or expensive to produce.

  • If they do perform, simulation may be used again to fine-tune them.

  • Six independent topics or Work Packages (WPs) are tackled in parallel under a single umbrella, enabling the exchange of ideas and methods between them and paving the way to the development of technologies arising from cross fertilization between them.

  • Two further Work Packages include Training and Development and Dissemination and Outreach