Exploring thermal interface materials for electronics via molecular dynamics simulations: A review

In electronic devices, where efficient thermal management is vital to maintaining performance and reliability, thermal interface materials (TIMs) are essential in enhancing heat dissipation. Given the limitations of traditional experimental methods, molecular dynamics (MD) simulations have increasingly been employed to analyze the intrinsic mechanisms of TIMs. The motivation of this review is to explore the potential of MD simulations in evaluating and predicting the properties and behaviors of TIMs. This review provides a comprehensive overview of the key aspects that influence TIM real-world utilization, including mechanical, thermal, and long-term reliability performance, while also discussing recent advancements in material engineering aimed at improving these properties, with a particular focus on atomic-level interactions and behaviors of TIMs. MD simulation algorithms specifically utilized for structural characterization, equation of state, transport properties, and non-equilibrium response of TIMs were discussed, offering guidance on selecting the appropriate tools for different properties. The limitations of molecular computation were also examined, raising challenges such as computational complexity, scale limitations, and the accuracy of predictive models and force fields. The review concludes by analyzing the challenges and future directions in TIM research, emphasizing the need for continued innovation to meet the evolving demands of next-generation electronic devices. [Display omitted]