Impact on the state of the art of research
The QFluidsNano project allowed to further advance computational methods for the study of nanoscale phenomena, namely to incorporate the internal degrees of freedom of hydrogen molecules, and to tailor the density-functional in state-of-the-art liquid density-functional program packages to describe hydrogen adsorption in the chemisorption regime, and to behave sensitively in the whole range of temperatures and pressures of technological interest. These developments enable the rigorous evaluation of physical and chemical properties of molecular systems that would be otherwise computationally unaffordable. The simulations provide accurate microscopic information on the mechanisms underlying hydrogen storage and isotope separation in novel nanomaterials. This information paves the way to identify general principles for the design of more efficient nanoscale devices for the target applications. An additional long-term impact of the produced knowledge is to support the strengthening of renewable energy education, and decision-making regarding societal challenges such as the energy transition.
Impact on the fellow’s career advancement
Undertaking the QFluidsNano project enhanced the research skills of the fellow, and his ability to work collaboratively. He fine-tuned his skills for drafting research papers, project proposals, academic job applications. He gained a more comprehensive knowledge on the French education and science systems, and on academic career paths. The day-to-day supervision of master and Ph.D. students, contributed to enhance his mentoring skills. He attended several training courses (multi-GPU programming, machine learning). Altogether, these aspects strengthen the future employability of the researcher in an evolving job market.
Social implications
The project contributes, from a basic science perspective, to EU research priorities as defined by the Framework Program for Research and Innovation Horizon Europe, specifically in clusters “Climate, Energy and Mobility” and “Digital, Industry and Space” (Pilar II: Global challenges & European industrial competitiveness). Likewise, research in this field contributes to Sustainable Development Goals adopted by UN: “Affordable and Clean Energy”, “Climate Action”, and “Industries, Innovation and Infrastructure”.
Conclusions
All the proposed objectives in the MSCA grant application have been fully achieved, and the final list of deliverables exceeds promises. Furthermore, the manuscripts which are under development using data generated during the fellowship will extend the QFluidsNano impact in the years to come.
