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QFluidsNano SIGNED

Structural and thermophysical properties of quantum fluids adsorbed on nanostructured surfaces

Total Cost €

0

EC-Contrib. €

0

Partnership

0

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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.

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

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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