Interactive Competition Between Individual Diffusion Layers during Cyclic Voltammetry at Random Arrays of Band and Disk Electrodes: A Thorough Analysis Based on Global Simulations

Autor: Alexander Oleinick, Christian Amatore, Giovanni Pireddu, Irina Svir

Publikováno v: ChemElectroChem
ChemElectroChem, Weinheim : Wiley-VCH, 2021, ⟨10.1002/celc.202100310⟩

International audience; This work validates a posteriori the use of the theory developed ca. 40 years ago by Amatore and Savéant for regular arrays of electroactive band or disk electrodes. This theory has been profitably used and widely applied in

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::20abf6f791780c3d382ed212169a40af
https://doi.org/10.1002/celc.202100310

A molecular perspective on induced charges on a metallic surface

Autor: Giovanni Pireddu, Laura Scalfi, Benjamin Rotenberg

Publikováno v: Journal of Chemical Physics
Journal of Chemical Physics, 2021, 155 (20), pp.204705. ⟨10.1063/5.0076127⟩
Journal of Chemical Physics, American Institute of Physics, 2021, 155 (20), pp.204705. ⟨10.1063/5.0076127⟩

International audience; Understanding the response of the surface of metallic solids to external electric field sources is crucial to characterize electrode–electrolyte interfaces. Continuum electrostatics offer a simple description of the induced

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::08fd25a640d101acf3781f2a2bf9ba01
https://pubmed.ncbi.nlm.nih.gov/34852473

Spatial Coarse-Graining of Methane Adsorption in Graphene Materials

Autor: Giovanni Pireddu, Pierfranco Demontis, Alberto M. Pintus, Andrea Gabrieli, Federico G. Pazzona

Publikováno v: The Journal of Physical Chemistry C. 123:18355-18363

We investigate the spatial coarse-graining of interactions in host-guest systems within the framework of the recently proposed Interacting Pair Approximation (IPA). Basically, the IPA method derives local effective interactions from the knowledge of

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2dfb4ba0a48cf75325e3193df9857e3b
https://doi.org/10.1021/acs.jpcc.9b03052

Ranking the Synthesizability of Hypothetical Zeolites with the Sorting Hat

Autor: Benjamin A. Helfrecht, Giovanni Pireddu, Rocio Semino, Scott M. Auerbach, Michele Ceriotti

Zeolites are nanoporous alumino-silicate frameworks widely used as catalysts and adsorbents. Even though millions of siliceous networks can be generated by computer-aided searches, no new hypothetical framework has yet been synthesized. The needle-in

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c5ee2cb87a0a72678e5f91b2e5da71fd

Scaling-up Simulations of Diffusion in Microporous Materials

Autor: Federico G. Pazzona, Giovanni Pireddu, Pierfranco Demontis, Magdalena A. Załuska-Kotur

We introduce and demonstrate the coarse-graining of static and dynamical properties of host-guest systems constituted by methane in two different microporous materials. The reference systems are mapped to occupancy-based pore-scale lattice models. Ea

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::755ebc786726ec23ee11fbeb8326a0a3