| Abstract Scope |
The computational investigation of voltage-dependent solid-liquid interfaces is challenging for extended time and length scales. Molecular dynamics can simulate large systems over a longer period compared to DFT. Reactive potentials such as COMB (Charged-Optimized Many-Body) Potentials are widely used for describing complex systems in molecular dynamics simulations. Au-Pt, Pd-Pt, and Ni-Pt nanoalloys systems are of our interest since they are excellent cases for testing metal migration mechanisms. In this work, molecular dynamics simulations with COMB3 and eCOMB potentials are applied for uncharged systems and systems with external voltages, respectively. The influence of size and surface curvature for Au-Pt, Ni-Pt, and Pd-Pt core-shell nanoparticles in explicit water, the role of intermetallic diffusion, and the impact of external voltage are examined. Besides, due to the incomplete parametrization of COMB3 potentials, datasets generated from DFT calculations are used for refining the Au-Pt, Pd-Pt, and Ni-Pt COMB3 parameters. |