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physics.chem-ph2023
Solvent Effects on Extractant Conformational Energetics in Liquid-Liquid Extraction: A Simulation Study of Molecular Solvents and Ionic Liquids
Xiaoyu Wang, Srikanth Nayak, Richard E. Wilson +2
Extractant design in liquid-liquid extraction (LLE) is a research frontier of metal ion separations that typically focuses on the direct extractant-metal interactions. However, a m…
physics.chem-ph2023
Using Metadynamics to Reveal Extractant Conformational Free Energy Landscapes
Xiaoyu Wang, Michael J. Servis
Understanding the impact of extractant functionalization in solvent extraction is essential to guide the development of better separations processes. Traditionally, computational e…