CORDIS Project
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This project aims to develop computational models for accurate quantum mechanical calculations of atomic and molecular fluids on nanostructured surfaces. It focuses on understanding adsorption processes and optimizing nanomaterials for hydrogen storage and isotope separation.
The general aim of this project is the development of advanced computational models that enable affordable yet accurate quantum mechanical calculations of the structure and thermophysical properties of atomic and molecular fluids adsorbed on nanostructured surfaces.The proposed method is based on the liquid density functional theory (to treat the nuclear quantum dynamics) with the first principle evaluation of the interaction forces employing state-of-the-art electronic structure methods.
These…
UNIVERSITE TOULOUSE III - Paul Sabatier
UNIVERSITE PAUL SABATIER TOULOUSE III
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