Using molecular dynamics to peer into interfacial and heat transfer mechanisms (Donata Surblys, Tohoku Univ.)

Advances in semiconductor technology have increased heat dissipation in electronic devices, where efficient thermal management is crucial to prevent malfunctions and extend component lifetimes. A key strategy involves using thermal interface materials (TIMs) to enhance heat transfer between cooled components and heat sinks. However, as device sizes shrink, the thermal resistance at component-TIM interfaces becomes increasingly significant. This presentation briefly mentions our group's work in modifying solid-liquid interactions to reduce interfacial thermal resistance, where the effects of surface morphology, crystal orientation, surfactant molecules, and self-assembled layers on heat transfer properties are demonstrated. A greater detail is also given on developed computational methods for estimating heat flux, computing work of adhesion, and modeling interfacial transport, which provide new insights into optimizing thermal management solutions.