Molecular Dynamics Simulations Addressing Atomic-Scale Core Issues in Chemical Mechanical Polishing and Post-CMP Cleaning: A Concise Review

• • Classical MD enables large-scale simulations (up to millions of atoms) but cannot model chemical reactions, limiting its use in tribochemical processes; ReaxFF fills this gap by simulating bond breaking/formation in real time, critical for understanding material removal pathways. • • TB-QC MD integrates quantum accuracy with classical efficiency, allowing exploration of chemical reaction effects on friction and material removal at a fraction of AIMD's computational cost, making it suitable for systems where both reactivity and size matter. • • AIMD provides the most precise depiction of chemical processes by directly calculating atomic interactions, but its high computational expense restricts simulations to small systems and short timescales, necessitating efficiency improvements for industrial relevance. • • The review identifies force field parameterization for complex chemical environments and the need for experimental validation as key bottlenecks; future work must prioritize multiscale modeling and development of accurate potential functions to optimize CMP and post-CMP cleaning for sub-3 nm nodes.