Multiscale modeling of solvent extraction and the choice of reference state: Mesoscopic modeling as a bridge between nanoscale and chemical engineering

M Špadina, K Bohinc - Current opinion in colloid & interface science, 2020 - Elsevier
This article highlights current paradigms and challenges in modeling of lanthanides and
actinides solvent extraction by lipophilic extractants. Within the multiscale approach …

Modeling lanthanide ions in solution: A versatile force field in aqueous and organic solvents

M Duvail, D Moreno Martinez, L Ziberna… - Journal of Chemical …, 2024 - ACS Publications
In this paper, we propose a new nonpolarizable force field for describing the Ln3+ (Ln=
lanthanide) series based on a 12-6-4 Lennard-Jones potential. The development of the …

Extraction and immediate solidification of uranium (VI) using malonamide functionalized ionic liquids from H2SO4 leaching liquor by specific self-assembly process

Q Wu, F Zhang, JX Yan, LT Sha, QG Huang… - Journal of Molecular …, 2023 - Elsevier
A novel self-assembly process for simultaneous extraction and solidification of uranium (VI)
from H 2 SO 4 leaching liquor was pioneered using malonamide-based …

Understanding the Effect of the Phase Modifier n-Octanol on Extraction, Aggregation, and Third-Phase Appearance in Solvent Extraction

Z Lu, S Dourdain, S Pellet-Rostaing - Langmuir, 2020 - ACS Publications
Phase modifiers are often added to solvent extraction processes to avoid the third-phase
formation. While this important issue was attributed to sticky interactions between reverse …

Highly efficient diluent-free solvent extraction of uranium using mixtures of protonated trioctylamine and quaternary ammonium salts. Comparative Life Cycle …

E Guerinoni, S Dourdain, Z Lu, F Giusti, G Arrachart… - Hydrometallurgy, 2024 - Elsevier
A more environmentally friendly solvent extraction process was formulated for uranium
extraction using diluent-free extractants based on trialkylammonium compounds. The effect …

Evidence of supramolecular origin of selectivity in solvent extraction of bifunctional amidophosphonate extractants with different configurations

A Artese, S Dourdain, N Boubals, T Dumas… - … Extraction and Ion …, 2022 - Taylor & Francis
Extraction mechanisms of two bifunctional extractants which differ only by the grafting of an
alkyl chain between their two functions were investigated at molecular and supramolecular …

Extraction of uranium from sulfuric acid media using amino-diamide extractants

M Wehbie, G Arrachart, T Sukhbaatar, XF Le Goff… - Hydrometallurgy, 2021 - Elsevier
Abstract Two extractants, N, N′-((octylazanediyl) bis (ethane-2, 1-diyl)) dioctanamide (LI)
and N, N′-((octylazanediyl) bis (ethane-2, 1-diyl)) di-2-methylheptanamide (LII), hav e been …

Two different coordination modes of the Schiff base derived from ortho-vanillin and 2-(2-aminomethyl) pyridine in a mononuclear uranyl complex

ST Tsantis, ZG Lada, DI Tzimopoulos, V Bekiari… - Heliyon, 2022 - cell.com
This work describes the reaction of the potentially tetradentate Schiff-base ligand N-(2-
pyridylmethy)-3-methoxysalicylaldimine (HL) with UO 2 (O 2 CMe) 2· 2H 2 O and UO 2 (NO …

Exploring the Aggregation Behavior of Extractant Molecules in Ionic Liquids: A Coupled Polarizable Molecular Dynamics and SAXS Study

S Le Crom, S Dourdain… - The Journal of …, 2023 - ACS Publications
This study presents a comprehensive investigation of the aggregation behavior of a
malonamide extractant molecule (N, N′-dimethyl, N, N′-dioctylhexylethoxymalonamide …

Long-range organization study of piperidinium-based ionic liquids by polarizable molecular dynamics simulations

S Le Crom, S Dourdain… - The Journal of …, 2022 - ACS Publications
The nanoscale organization of some classes of ionic liquids is responsible for their singular
properties. In this paper, we use polarizable molecular dynamics simulations and small …