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H2020Individual fellowship2020–2022

QFluidsNano · Structural and thermophysical properties of quantum fluids adsorbed on nanostructured surfaces

Horizon 2020 — Marie Skłodowska-Curie Actions

Duration
2020-10-10 → 2022-10-31
EU contribution
€196,708
Participants
1
Scheme
MSCA-IF

Lines connect the coordinator with its partners.

Results in brief

Structural and thermophysical properties of quantum fluids adsorbed on nanostructured surfaces

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).

Data: CORDIS, © European Union

Project objective

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 models will be subsequently applied to the computational investigation of macroscopic quantum effects on the adsorption isotherms, the isotopic selectivity on adsorption, particle diffusion, etc, of helium and hydrogen fluids adsorbed in nanoporous materials. We will focus on the characterization (via computational screening) of the influence of the structural and electronic properties (e.g., the size and geometry of the pores, the specific surface area, the topology of the electronic states) on the capacities of nanomaterials for hydrogen storage and isotope separation via quantum sieving. The density functional simulations will provide a realistic representation of the nuclear motion underlying storage and sieving phenomena in the target nanomaterials (e.g., metal- and covalent-organic frameworks), and accurate estimations of strutural and thermodynamics properties of the adsorbed fluid, in situations where the computational cost of the standard numerical schemes becomes prohibitive. The insight provided by these calculations can be used to guide the experimental efforts on the investigation of the target systems, and on their applicability in the design of more efficient nanodevices. Consequently, they may lead to significant savings of energy and of natural resources, associated to the design, synthesis, optimization and testing of nanocomponents.

Original text from CORDIS.

Participants

  • UNIVERSITE PAUL SABATIER TOULOUSE III · Toulouse Cedex 9CoordinatorFrance

Links

Data: CORDIS, © European Union