Unraveling Metal Ion Solvation in Complex Solvents through X-ray Absorption Spectroscopy and Molecular Simulations
M. Busato
Department of Chemistry, Sapienza University of Rome, P.le Aldo Moro 5, 00185 Rome, Italy
Understanding the coordination and solvation thermodynamics of metal ions in complex liquid
media is essential for the rational design of sustainable solvents and functional systems. In this
seminar, I will present a combined experimental–computational approach based on X-ray
Absorption Spectroscopy (XAS) and molecular dynamics (MD) simulations to investigate the local
structure and thermodynamics of metal ions (e.g., Co²⁺, Ni²⁺, Zn²⁺, Ag⁺) in alternative, eco-
sustainable solvents, including ionic liquids and deep eutectic solvents (DESs).
XAS measurements, exploiting both XANES and EXAFS regions, provide element-specific insight
into coordination geometry, ligand identity, and structural disorder in these highly heterogeneous
media. These experimental data are interpreted and validated through classical and ab initio MD
simulations, enabling a quantitative description of solvation structures and the extraction of
thermodynamic quantities such as solvation free energies and ion-transfer energetics. A key
aspect is the application of chemometric and multivariate analysis tools to XAS datasets, which
allows subtle spectral trends to be identified, correlations to be established across different solvent
systems, and robust structure–property relationships to be derived.
By integrating spectroscopy, simulations, and data-driven analysis into a unified framework, this
approach provides a powerful strategy to probe ion solvation beyond conventional molecular
solvents, offering fundamental insight relevant to green chemistry, separation processes, and
energy-related applications.Seminar
Speaker: Matteo Busato (Università Roma La Sapienza)
Location: Aula E, Polo di Fisica
February 11th at 15am