Accéder directement au contenu Accéder directement à la navigation
Article dans une revue

Thermodynamics of malonamide aggregation deduced from molecular dynamics simulations

Marin Vatin 1 Magali Duvail 1 Philippe Guilbaud 2 Jean-François Dufrêche 1
1 LMCT - Modélisation Mésoscopique et Chimie Théorique
ICSM - UMR 5257 - Institut de Chimie Séparative de Marcoule
2 LILA - Laboratory of Interactions Ligand-Actinide
DMRC - Département de recherche sur les procédés pour la mine et le recyclage du combustible : DEN/DMRC
Abstract : The aggregation of malonamide extractants diluted in an aliphatic solvent phase has been studied in the presence of water by molecular dynamics simulation. Using association criteria based on distances between molecules and graphs theory, the aggregate distribution has been computed and the corresponding Gibbs energy of aggregates and mass action law constants have been determined. Finally, a model allowing us to the compute critical micelle concentration and osmotic data for a variable concentration of extractants, with or without a correction of the organic phase activity, was developed. It appears however that the accurate depiction of the aggregation allows modeling the thermodynamics of the solution even without an explicit calculation of the activity: both models give results in good agreement with the experiments.
Type de document :
Article dans une revue
Liste complète des métadonnées

https://hal.umontpellier.fr/hal-03201940
Contributeur : Magali Duvail Connectez-vous pour contacter le contributeur
Soumis le : lundi 19 avril 2021 - 14:01:08
Dernière modification le : lundi 11 octobre 2021 - 13:25:02

Identifiants

Collections

Citation

Marin Vatin, Magali Duvail, Philippe Guilbaud, Jean-François Dufrêche. Thermodynamics of malonamide aggregation deduced from molecular dynamics simulations. Journal of Physical Chemistry B, American Chemical Society, 2021, 125 (13), pp.3409-3418. ⟨10.1021/acs.jpcb.0c10865⟩. ⟨hal-03201940⟩

Partager

Métriques

Consultations de la notice

48