1302 Multiscale Modeling of Structural, Mechanical and Electrochemical Properties of Materials for Energy Applications

Chun-Wei Pao, Academia Sinica
Baskar Ganapathysubramanian, Iowa State University
Advanced materials engineering plays a key aspect in the energy technology workflow; and is an indispensable component of sustainable development. In particular, computationally understanding and designing materials whose nano-/micro-/meso- structure can be harnessed for tailored energy applications is a key mandate of the MGI and ICME thrusts. This includes development of novel solar energy harvesting materials and fabrication protocols for photovoltaic devices with superior efficiencies, cathode/anode/electrolyte materials for lithium ion batteries with high capacities, and materials that can withstand radiation damage in future nuclear fission/fusion reactors. The structural and mechanical properties of these materials are critical for both the performance and lifetime of their respective applications; nevertheless, current state-of-the-art experimental characterization techniques still cannot provide full pictures about the time evolution of the structural/mechanical properties of materials during operation or fabrication under different fabrication conditions. Hence, computer modeling/simulation can potentially provide valuable insights to help develop advanced materials for energy applications. In this minisymposium, we will focus on topics on utilizing computational techniques across both spatial and temporal scales for modeling of the structural, mechanical and electrochemical properties of materials for energy applications in the following fields:

1) Solar energy
2) Fuel cells
3) Batteries
4) Nuclear energy
5) Biomass energy