The focus of this session is on computational studies targeted to understand the nanoscale behavior arising in systems pertaining to sustainable processes. Contributions discussing various type of batteries, conversion of biomass to fuels and chemicals, transformation of CO2 to useful products, efficient separations, and process intensifications are few examples of topics of interest. Presentations will involve approaches from domains such as quantum chemistry, atomistic simulations, coarse grained modeling, and data science and machine learning.

Computational Molecular Science and Engineering Forum

Sustainability Science and Engineering (23A), Sustainable Biorefineries (23B), Sustainable Energy (23C)