Predictions of separations performance of materials for lower-cost carbon capture – CSE demonstrated a high-throughput computational methodology to predict properties of over 1 million hypothetical mixed-matrix membranes and identify promising mixed-matrix membranes for gas separations applications, such as for post-combustion carbon capture. The results showed potential to reduce the cost of carbon capture to less than $50 per ton of CO₂ removed, a significant cost reduction over existing carbon-capture membrane technologies.

Gasifier commercialization – MFiX modeling of KBR and Southern Company’s TRIG™ gasifier underpinned the scale-up of transport gasification technology to commercialization.

Radioactive waste treatment characterization – CSE modeled fluidized bed reformers in the Integrated Waste Treatment Unit (IWTU) at the Idaho Cleanup Project for treatment and disposal of radioactive sodium-bearing liquid waste. Simulations helped to understand the chemical and hydrodynamic behavior inside the vessels with potential savings of $10’s million. The new design was successfully tested at full-scale using a simulant preventing a long-term delay to the start-up operations saving $100’s million in additional costs.

Development of gold nanoclusters as catalysts for CO₂ to CO conversion – Computational visualization of Au-Cu nanocluster structures, computational generation of structural, electronic and vibrational information, computational electrochemistry-based simulation of catalytic reactions, and density functional theory calculations performed on NETL’s supercomputer, underpinned development of improved catalyst structures using 50 percent less precious metal content. This development paves the way for less expensive CO₂ utilization catalysts that can convert CO₂ and water into synthesis gas (CO + H₂).