Using Metadynamics to Reveal Extractant Conformational Free Energy Landscapes

X Wang, MJ Servis - The Journal of Physical Chemistry B, 2023 - ACS Publications
Understanding the impact of extractant functionalization on metal-binding energetics in
liquid–liquid extraction is essential to guide the development of better separation processes …

Decomposition of liquid-liquid extraction organic phase structure into critical and pre-peak contributions

T Rahman, BL Bonnett, D Poe, PN Wimalasiri… - Journal of Molecular …, 2024 - Elsevier
Solution nanostructure induced by amphiphile self-association plays an important role in
various chemical and physical processes, including liquid-liquid extraction (LLE). Small …

Using Weak Aggregation for Solubilization and Separation

S Prévost, T Zemb - Neutrons, X-rays, and Light, 2025 - Elsevier
This chapter examines the experimental situations where insoluble molecules must be
dissolved or dispersed in water without relying on the addition of surfactants. The symmetric …

Reinforcement learning based hybrid bond-order coarse-grained interatomic potentials for exploring mesoscale aggregation in liquid–liquid mixtures

A Chandra, T Loeffler, H Chan, X Wang… - The Journal of …, 2023 - pubs.aip.org
Exploring mesoscopic physical phenomena has always been a challenge for brute-force all-
atom molecular dynamics simulations. Although recent advances in computing hardware …

Insights into water extraction and aggregation mechanisms of malonamide-alkane mixtures

BL Bonnett, T Rahman, D Poe, S Seifert… - Physical Chemistry …, 2024 - pubs.rsc.org
Structure at the nanoscale in the organic phase of liquid–liquid extraction systems is often
tied to separation performance. However, the weak interactions that drive extractant …

Solving the problem of the'third phase'in the extraction process by regulating the formation of micelles

T Li, S Dong, Q Wei, X Ren - Journal of Environmental Chemical …, 2024 - Elsevier
Based on the theory of critical micelle, a Gemini type amide based ionic liquid system was
developed to effectively extract Zr (IV) and Hf (IV) dispersed in an acidic chloride solution …

Speciation and organic phase structure in nitric acid extraction with trioctylamine

S Nayak, MJ Servis, D Combs, K Szeliga… - The Journal of …, 2024 - ACS Publications
Understanding chemical speciation and intermolecular interactions in multicomponent
liquids is essential to understanding their phase and chemical equilibria, which underpin …

Surveying Phase Modifier Functional Groups for Applications to Ln (III) Separations

AA Peroutka, MJ Servis, JC Shafer - ACS omega, 2024 - ACS Publications
The application of N, N, N′, N′-tetraoctyl diglycolamide (TODGA) in solvent extraction
systems for lanthanide (Ln) separations is well understood. In these systems, the formation …

Effect of ion to ligand ratio on the aqueous to organic relative solubility of a lanthanide–ligand complex

TJ Summers, JD Sanchez, DC Cantu - Physical Chemistry Chemical …, 2024 - pubs.rsc.org
In the solvent extraction of rare earth elements, mechanistic aspects remain unclear
regarding where and how extractant molecules coordinate metal ions and transport them …

Impact of branching position and degree on uranium extraction by amines: A supramolecular and thermodynamic study

E Guerinoni, F Giusti, S Dourdain, JF Dufrêche… - Journal of Molecular …, 2024 - Elsevier
In uranium production, liquid–liquid extraction using the AMEX (AMine EXtraction) process
employs tertiary amines solubilized in an aliphatic diluent. Practical constraints as phase …