Metadynamics investigation of lanthanide solvation free energy landscapes and insights into separations energetics.

ABSTRACT: Lanthanide ion solvation chemistry in nonaqueous phases is key to understanding and developing effective separation processes for these critical materials. Due to the complexity and inherent disorder of the solution phase, a comprehensive picture of the solvated metal ion is often difficult to generate solely from conventional spectroscopic approaches and electronic structure calculations, particularly in the extractant phase. In this work, we use classical molecular dynamics (MD) simulation with an advanced sampling technique, metadynamics, supplemented by experimental spectroscopy and speciation analysis, to measure lanthanide solvation free energy landscapes. We define coordination-based collective variables to probe the entire range of solvation configurations in the organic phase of l

SUBMITTER: Wang X 

PROVIDER: S-EPMC11444240 | biostudies-literature | 2024 Sep

REPOSITORIES: biostudies-literature