The recovery of valuable metals from e-waste is a cornerstone of the circular economy and sustainable resource management. Conventional hydrometallurgy often involves mineral acids and significant environmental footprints. Deep Eutectic Solvents (DESs) have emerged as promising green alternatives due to their high selectivity, low volatility, and tunable nature. However, the molecular-level mechanisms governing how specific metal oxides selectively dissolve in the complex hydrogen-bonding network of DESs, and the subsequent recovery via antisolvent crystallization, remain poorly understood. This project aims to employ Density Functional Theory (DFT) and Molecular Dynamics (MD) to investigate the thermodynamics and kinetics of metal behavior in DESs. Our primary objectives are: 1. To optimize the geometry of the DES and analyze the hydrogen bond formation mechanism. 2. To characterize the coordination environment of target metal ions (e.g., Nd, Dy, Co, Ni, Mn, and Li) within various DESs. 3. To simulate the antisolvent crystallization process by introducing solvent molecules (e.g., alcohols) to observe the disruption of the solvation shell and the initial stages of nucleation. The complex nature of DESs requires large-scale cluster models or periodic boundary conditions with explicit solvent molecules to accurately capture many-body interactions and long-range effects. Such simulations, especially those involving AIMD for crystallization processes, are computationally expensive and exceed the capacity of local workstations. Access to NAISS infrastructure (e.g., Dardel) is essential to perform high-throughput screening of DES combinations and to achieve the required precision for transition state searches and electronic property calculations. The results of this study will provide a theoretical framework for designing more efficient and selective DES-based recycling processes. This aligns with the strategic goals for green chemistry and the sustainable supply of critical raw materials. Main Supervisor: Michael Svärd, docent, Department of Chemical Engineering, KTH Royal Institute of Technology.