Community Research and Development Information Service - CORDIS


RASPA Report Summary

Project ID: 279520
Funded under: FP7-IDEAS-ERC
Country: Spain

Final Report Summary - RASPA (Towards more efficient materials for technological processes)

We used computer simulations to provide structural design guides for porous materials even before experimental synthesis. We performed classical simulation studies to identify the effect of the geometry and the chemical composition of the material on storage/release of molecules and on separation of mixtures. We focused on mixtures of industrial interests such as these containing natural gas, air pollutants, alcohols, volatile organic compounds, water, oxygen, nitrogen or hydrogen. We provided useful information to both academy and industry. On the one hand, we worked on the development of software and force fields in simulation methods for nanoporous materials that are now open access. On the other hand, we provided knowledge from a molecular point of view that steers the experimental effort in successful directions and guides to the development of more efficient processes for industrial applications.

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