Understanding CO2 Adsorption in Steel Slag: A Multi-Scale Simulation Study of CaO, MgO, FeO, and β-Ca2SiO4 Surfaces with the Effect of Water
Understanding the molecular mechanisms of CO2 adsorption on steel slag is critical for advancing carbon capture technologies. In this study, a comprehensive multiscale simulation approach combining Grand Canonical Monte Carlo (GCMC), Molecular Dynamics (MD), and Density Functional Theory (DFT) was employed to investiga...