Structural and thermophysical properties of quantum fluids adsorbed on nanostructured surfaces

Informations projet

QFluidsNano

N° de convention de subvention: 898663

DOI

10.3030/898663

Projet clôturé

Date de signature de la CE 18 Mars 2020

Date de début 10 Octobre 2020

Date de fin 31 Octobre 2022

Financé au titre de

• EXCELLENT SCIENCE - Marie Skłodowska-Curie Actions

Coût total

€ 196 707,84

Contribution de l’UE

€ 196 707,84

Coordonné par

UNIVERSITE PAUL SABATIER TOULOUSE III
France

Periodic Reporting for period 1 - QFluidsNano (Structural and thermophysical properties of quantum fluids adsorbed on nanostructured surfaces)

Période du rapport: 2020-10-10 au 2022-10-09

Résumé du contexte et des objectifs généraux du projet

Summary
Understanding the microscopic mechanisms underlying energy storage and conversion at the nanoscale is essential to increase the efficiency of key applications such as the exploitation of renewable energy sources, or the optimization of industrial processes. The QFluidsNano project uses advanced computational methods to predict and optimise the adsorption properties of promising candidate nanomaterials for hydrogen storage or isotope separation. The computational investigation of the structure and the thermodynamics properties of hydrogen and helium fluids adsorbed in nanoporous materials will allow to focus experimental investigations on the most promising candidate materials, thereby leading to significant savings of raw materials and energy, and reducing the environmental impact of these technologies. The research results of the QFluidsNano project also contribute to strengthen renewable energy education, and they may assist decision-making regarding societal challenges such as the energy transition.

Conclusions
The general aims of the QFluidsNano project (i.e. the development of advanced computational models that enable affordable yet accurate evaluation of the structure and the thermophysical properties of hydrogen and helium fluids, their subsequent application to the investigation of potential technological applications, and fostering the development of the career of the MSCA fellow) have been fully met.
Although the investigation of physical and chemical phenomena have been largely dominated by the application of classical molecular dynamics simulations, neglecting quantum effects on the underlying nuclear motion is considered nowadays as one of the primary sources of error, especially for systems containing light atoms. Hydrogen and helium, the lightest chemical elements in nature, constitute paradigmatic examples of molecular and atomic species exhibiting non negligible quantum effects on their physico-chemical properties. The computer simulations carried out as part of this investigation provided a deeper insight into the relationship between the structural and electronic properties of nanomaterials or guest species, and their performance for specific applications (e.g. hydrogen storage, isotope separation, high-resolution molecular spectroscopy).

Travail effectué depuis le début du projet jusqu’à la fin de la période considérée dans le rapport et principaux résultats atteints jusqu’à présent

The MSCA fellow worked at the Laboratory of Collisions, Aggregates, Reactivity (LCAR) of the University of Toulouse III, under the day-to-day supervision of his supervisor, Dr. Nadine Halberstadt. During the fellowship, he sustained fruitful collaborations with other scientist in LCAR, and scientific contacts with his home institution (University of Havana), which facilitated the recruitment of master students.
For each of the 7 workpackages (WPs) of the action, the output exceeded the deliverables listed in the fellowship application. The fellow drafted 7 manuscripts (published, submitted, or in final stages of preparation), delivered 10 lectures and presented 1 poster in scientific meetings (including leading conferences in the topic of the action). All research results have been made available to the scientific community using green open access options of the corresponding journals. Supervision tasks lead to the successful completion of four master student theses. The fellow significantly contributed to supervision of 1 completed PhD thesis, and 2 ongoing PhD theses.

Overview of results, and their exploitation and dissemination
The main output of the QFluidsNano project is the advance of state-of-the-art computational methods to investigate the properties of quantum fluids at the nanoscale, namely tailoring the QLDFT and 4HeDFT program packages to treat more complex phenomena, and to cover a wider range of thermodynamic conditions. These methods enable predictive calculations to be carried out in challenging nanoscale systems which constitute promising candidates for renewable energy applications or high-resolution spectroscopy. Research results, supporting data and software are available to the scientific community via multiple dissemination channels, i.e. publications in scientific journals, preprint servers, professionally oriented social media. They are already been used by other scientists in collaborative research projects in the field of the action. A progressively wider uptake of the new methods is envisaged in forthcoming years. Research results have been made available also to a broader audience through communication activities focusing on the associated practical applications, their implications for renewable energy education, and their potential contribution to the solution of societal challenges such as the energy transition.

Progrès au-delà de l’état des connaissances et impact potentiel prévu (y compris l’impact socio-économique et les conséquences sociétales plus larges du projet jusqu’à présent)

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.

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