TRANsport with QUantum nuclei in Ionic Liquids

Project Information

TRANQUIL

Grant agreement ID: 101018557

DOI

10.3030/101018557

Project closed

EC signature date 5 March 2021

Start date 1 June 2021

End date 31 May 2023

Funded under

• EXCELLENT SCIENCE - Marie Skłodowska-Curie Actions

Total cost

€ 203 149,44

EU contribution

€ 203 149,44

Coordinated by

ECOLE POLYTECHNIQUE FEDERALE DE LAUSANNE
Switzerland

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Publications

Peer reviewed articles (6)

Temperature- and vacancy-concentration-dependence of heat transport in Li3ClO from multi-method numerical simulations

Author(s): Paolo Pegolo, Stefano Baroni, Federico Grasselli
Published in: npj Comput Mater, Issue 8, 2022, Page(s) 24, ISSN 2057-3960
Publisher: Springer Nature
DOI: 10.1038/s41524-021-00693-4

Invariance principles in the theory and computation of transport coefficients

Author(s): Federico Grasselli, Stefano Baroni
Published in: European Physical Journal B, Issue 94, 2021, Page(s) 160, ISSN 1434-6036
Publisher: EDP Sciences, Società Italiana di Fisica and Springer Berlin Heidelberg
DOI: 10.1140/epjb/s10051-021-00152-5

Investigating finite-size effects in molecular dynamics simulations of ion diffusion, heat transport, and thermal motion in superionic materials

Author(s): Federico Grasselli
Published in: J. Chem. Phys., Issue 156, 2022, Page(s) 134705, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0087382

Effect of a temperature gradient on the screening properties of ionic fluids

Author(s): Andrea Grisafi, Federico Grasselli
Published in: Phys. Rev. Materials, Issue 7, 2023, Page(s) 045803, ISSN 2475-9953
Publisher: APS
DOI: 10.1103/physrevmaterials.7.045803

Predicting hot-electron free energies from ground-state data

Author(s): Chiheb Ben Mahmoud, Federico Grasselli, Michele Ceriotti
Published in: Phys. Rev. B, Issue 106, 2022, Page(s) L121116, ISSN 2469-9969
Publisher: APS
DOI: 10.1103/physrevb.106.l121116

Topology, oxidation states, and charge transport in ionic conductors

Author(s): Paolo Pegolo, Stefano Baroni, Federico Grasselli
Published in: Annalen der Physik, Issue 534, 2022, Page(s) 2200123, ISSN 1521-3889
Publisher: Wiley-VCH GmbH
DOI: 10.1002/andp.202200123