Charged liquid systems including ionic liquids (ILs) and deep eutectic solvents (DESs) are emerging as key materials for sustainable technologies in carbon capture, electrochemical energy storage, and green chemistry. Understanding and predicting their thermophysical properties are essential for optimizing their function in practical applications, yet the complexity of long-range interactions, solvation, and dynamic heterogeneity presents significant challenges. In this work, we employ a multiscale in silico strategy–integrating ab initio molecular dynamics, classical simulations with polarizable force fields, and enhanced sampling techniques–to investigate the thermodynamic and kinetic behavior of charged liquid systems. Focusing on amino acid ionic liquids and carbon-reactive DESs, we compute and analyze structural, dynamic, and thermal properties. Our findings offer insights into the molecular-level mechanisms governing macroscopic behavior and inform the rational design of next-generation solvents for carbon capture and sustainable chemical transformations. This work demonstrates how theory-guided modeling can accelerate materials innovation at the interface of thermodynamics and sustainability.
