Molecular Dynamics Simulations in Nanoscale Heat Transfer: A Mini Review

As device miniaturization advances, managing heat at the nanoscale becomes increasingly critical. Nanoscale heat transfer presents unique challenges, including size effect, ballistic transport, and complex phonon interactions, which conventional macroscopic theories cannot fully address. Molecular dynamics (MD) simulations have been a powerful tool for directly modeling atomistic motion and interactions, offering valuable insights into thermal phenomena. This article provides an overview of MD methods and their contributions to understanding thermal transport in inorganic crystals, amorphous solids, polymers, and interfaces. Additionally, we offer our perspective on the emerging trends and future research directions in MD simulations, emphasizing their potential to unravel complex thermal phenomena and guide the design of next-generation thermal materials and devices.