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QFluidsNano SIGNED

Structural and thermophysical properties of quantum fluids adsorbed on nanostructured surfaces

Total Cost €

0

EC-Contrib. €

0

Partnership

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 QFluidsNano project word cloud

Explore the words cloud of the QFluidsNano project. It provides you a very rough idea of what is the project "QFluidsNano" about.

hydrogen    efforts    size    pores    evaluation    capacities    frameworks    materials    computational    electronic    structural    macroscopic    numerical    molecular    subsequently    savings    strutural    metal    thermodynamics    organic    accurate    first    employing    investigation    density    nanomaterials    screening    characterization    influence    forces    applicability    thermophysical    adsorption    isotherms    selectivity    simulations    separation    nuclear    dynamics    representation    covalent    guide    isotopic    prohibitive    adsorbed    underlying    consequently    standard    becomes    fluid    experimental    estimations    affordable    storage    mechanical    isotope    schemes    calculations    synthesis    realistic    energy    models    atomic    phenomena    sieving    functional    liquid    optimization    topology    structure    area    motion    quantum    nanoporous    treat    efficient    diffusion    interaction    helium    geometry    nanocomponents    nanodevices    theory    situations    surfaces    natural    surface    particle    fluids    nanostructured   

Project "QFluidsNano" data sheet

The following table provides information about the project.

Coordinator
UNIVERSITE PAUL SABATIER TOULOUSE III 

Organization address
address: ROUTE DE NARBONNE 118
city: TOULOUSE CEDEX 9
postcode: 31062
website: www.ups-tlse.fr

contact info
title: n.a.
name: n.a.
surname: n.a.
function: n.a.
email: n.a.
telephone: n.a.
fax: n.a.

 Coordinator Country France [FR]
 Total cost 196˙707 €
 EC max contribution 196˙707 € (100%)
 Programme 1. H2020-EU.1.3.2. (Nurturing excellence by means of cross-border and cross-sector mobility)
 Code Call H2020-MSCA-IF-2019
 Funding Scheme MSCA-IF-EF-ST
 Starting year 2020
 Duration (year-month-day) from 2020-07-01   to  2022-06-30

 Partnership

Take a look of project's partnership.

# participants  country  role  EC contrib. [€] 
1    UNIVERSITE PAUL SABATIER TOULOUSE III FR (TOULOUSE CEDEX 9) coordinator 196˙707.00

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 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.

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The information about "QFLUIDSNANO" are provided by the European Opendata Portal: CORDIS opendata.

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