Hybrid Atomistic-Continuum Simulations of Thermal-Fluid Transport at Interfaces

Jennifer Lukes
University of Pennsylvania

Thermal and fluid transport processes play a central role in various energy applications including thermoelectric energy harvesting and advanced thermodynamic power cycles. Recent studies have highlighted the potential of nanometer-scale wires to increase energy conversion efficiencies in these applications, and have indicated that such efficiencies can be optimized by 'tuning' the nanowire size and shape. The challenge is that it is not known at present how to predict what effect geometrical tuning will have on the physical properties and behavior that determine the overall energy conversion efficiency in energy systems, as the continuum assumptions traditionally used for such predictions begin to break down at the nanoscale. Computer simulations that model materials at the atomic scale offer one route toward obtaining such information, but are practically limited to domain sizes smaller than microns. To understand how nanoscale features impact the engineering behavior of larger systems, it is essential to find more computationally expedient simulation methods. One such approach is the judicious application of (less computationally intensive) continuum-based modeling approaches where warranted, and (more computationally intensive) atomistic simulations where required. Presented here is my group's recent progress in this area. Specifically, I will discuss hybrid atomistic-continuum modeling of fluid and thermal transport processes at solid/liquid interfaces.

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