• Chimie
  • Physique

Physicochimie des électrolytes et nanosystèmes interfaciaux | PHENIX

  • Unité mixte de recherche

Publié le 23/04/2020 - Mis à jour le 16/12/2024

Équipes

Thèmes de recherche

Direction

  • Laurent Michot

Direction adjointe

  • Marie Jardat

Administration

Tutelle hébergeante

  • Sorbonne Université

Autres tutelles

  • Centre National de la Recherche Scientifique | CNRS

Publications sur HAL - Archive ouverte

Toutes les publications sur HAL
  • Article dans une revue

Improved ion-pairing equation of state and its use for various property calculations

Abtin Raeispour Shirazi, Fufang Yang, Tri Dat Ngo, Olivier Bernard, Jean-Pierre Simonin, Jean- Charles de Hemptinne

This work utilizes an advanced electrolyte polar perturbed chain SAFT theory (ePPC-SAFT) framework combined with the Binding MSA approach to simulate interactions between ions, solvents, and ion pairs in aqueous and mixed-solvent environments. The model allows a higher flexibility to quantify ion…

Fluid Phase Equilibria, 2025, 595, pp.114396. ⟨10.1016/j.fluid.2025.114396⟩. ⟨hal-04989332⟩

  • Article dans une revue

Coarse-Grained Modeling of a Metal–Organic Framework/Polymer Composite and Its Gas Adsorption at the Nanoparticle Level

Cecilia M S Alvares, Rocio Semino

Simulations have acted as a cornerstone to understand the MOF/polymer interface structure; however, no molecular-level simulation has yet been performed at the nanoparticle scale. In this work, a hybrid MARTINI/force matching (FM) force field was developed and successfully implemented to model the…

Journal of Chemical Theory and Computation, 2025, ⟨10.1021/acs.jctc.4c01341⟩. ⟨hal-04997829⟩

  • Article dans une revue

Extraction of rare earth ions using thermomorphic ionic liquid: In situ spatial and temporal distribution combined with thermodynamic description

Stella Papadopoulou, Antonio de Souza Braga Neto, Isabelle Billard, Clément Cousin, Valérie Briois, Anthony Beauvois, Laurent Michot, Guillaume Mériguet, Anne-Laure Rollet, Juliette Sirieix-Plénet

Homogeneous Liquid–Liquid Extraction (HLLE) provides a valuable opportunity for recycling Rare Earth Elements (REE) by circumventing the liquid–liquid interface and avoiding the problems linked to the high viscosity of ionic liquids (IL). For optimizing these processes with the ultimate goal of…

Separation and Purification Technology, 2025, 355, pp.129686. ⟨10.1016/j.seppur.2024.129686⟩. ⟨hal-04719942⟩

  • Article dans une revue

Learning the Electrostatic Response of the Electron Density through a Symmetry-Adapted Vector Field Model

Mariana Rossi, Kevin Rossi, Alan M Lewis, Mathieu Salanne, Andrea Grisafi

A current challenge in atomistic machine learning is that of efficiently predicting the response of the electron density under electric fields. We address this challenge with symmetry-adapted kernel functions that are specifically derived to account for the rotational symmetry of a three-…

Journal of Physical Chemistry Letters, 2025, pp.2326-2332. ⟨10.1021/acs.jpclett.5c00165⟩. ⟨hal-04976897⟩

Toutes les publications sur HAL

Contact details

Adresse physique

PHENIX, Sorbonne Université, Faculté des Sciences et Ingénierie, Campus Pierre et Marie Curie, Barres 32-42 et 42-43, 2e et 3e étage, 4 place Jussieu, 75005 Paris

Adresse postale

PHysicochimie des Électrolytes et Nanosystèmes InterfaciauX, Sorbonne Université, Case Courrier 51, 4 place Jussieu, 75252 PARIS CEDEX 5 FRANCE
Adresse physique
PHysicochimie des Électrolytes et Nanosystèmes InterfaciauX
Sorbonne Université
Faculté des Sciences et Ingénierie
Campus Pierre et Marie Curie
Barres 32-42 et 42-43 - 2e et 3e étage
4 place Jussieu — 75005 Paris
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