Recent advances of molecular dynamics simulation on bubble nucleation and boiling heat transfer: A state-of-the-art review

Boiling heat transfer has become increasingly importance in a variety of industrial fields, but it involves chaotic nature phenomena that remain experimentally challenging. From the perspective of nucleation, bubble embryos emerge at the early stage on extremely small time and length scales. Therefore, molecular dynamics (MD) simulation is a popular and useful tool to uncover the distinctive boiling mechanisms at microscale. Recently, such method has yielded meaningful achievements, but there is still elusive on the current status and bottlenecks behind complex boiling processes. In this work, the state-of-the-art studies on bubble nucleation and boiling heat transfer that covers 129 papers up to 2024 have been comprehensively reviewed. Meanwhile, fundamental concepts of MD are briefly introduced, including MD principles, force fields, and determination of nucleation- related parameters. In contrast to microscopic boiling, bubble nucleation stems from the competition between potential and kinetic energies on micro/nano scale. Then, the key factors such as interfacial wettability and mixture component are thoroughly elucidated for bubble nucleation. In addition, both passive and active techniques are systematically discussed to unveil the underlaying mechanisms for boiling heat transfer enhancement. Finally, the ongoing trials needed for MD simulation are identified, together with an outlook for how to address these challenges. This review aims to offer an up-to-date summary of boiling mechanisms and draw more attention to the development of advanced MD techniques.