Molecular dynamics simulations for atomic-scale surface engineering toward intelligent adaptive manufacturing

Molecular dynamics (MD) simulations have become an important tool for elucidating the atomic-scale mechanisms that govern material behavior and surface integrity in advanced precision manufacturing and nanofinishing processes. MD provides fundamental insights that remain inaccessible to continuum models by directly resolving bond breaking, defect nucleation, dislocation motion, phase transformations, interfacial adhesion, frictional heating, thermal boundary resistance (TBR), phonon scattering, and heat-affected zone (HAZ) evolution under extreme strain rates and thermal gradients. This atomic-scale understanding is critical for achieving defect-free surfaces and enabling the next generation of intelligent adaptive manufacturing systems. This review synthesizes recent applications of MD across key processes, including chemical mechanical polishing (CMP), abrasive flow machining (AFM), laser-assisted surface engineering, ultrasonic-assisted finishing (UAF), burnishing, atomic layer deposition (ALD), focused ion beam (FIB) milling, plasma-assisted finishing, electrochemical machining (ECM), magnetorheological finishing (MRF), ion beam figuring (IBF), and nanoimprint lithography (NIL). Particular emphasis is placed on the coupling of mechanical, tribological and thermal phenomena, the strengths and limitations of different interatomic potentials, integration with multiscale frameworks and machine learning, and the critical need for experimental validation. This paper also elaborates the robust findings, contradictory predictions, and remaining gaps. Furthermore, a forward-looking roadmap is outlined for leveraging MD simulations in digital twins and intelligent adaptive manufacturing systems to achieve the long-term goal of defect-free atomic-scale surface engineering.