The Consortium for Computational Physics and Chemistry (CCPC) is a joint core research and development activity among five national laboratories that has been created to utilize unique DOE computational modeling facilities and experience in order to accelerate the discovery and deployment of novel materials in support of the Energy Materials Network and the Materials Genome Initiative. The CCPC also computationally bridges the chemical reactions occurring at the nanoscale to reactor- and plant-scale processes to enable critical experimental verifications in the BETO program and predict the effects of process scale-up on the techno-economic analysis of commercial scale operations.
- Process and reactor models that incorporate feedstock and catalyst properties, to guide reactor design and operation and inform and understand reactor scale up from lab, to pilot, to commercial scales.
- Catalyst models that provide active site energetics and entropics to guide the experimental design and discovery of next generation catalysts and improve durability and cost-effectiveness.
The team includes researchers at Oak Ridge National Lab, Pacific Northwest National Lab, Argonne National Lab, the National Energy Technology Laboratory and the National Renewable Energy Laboratory. This illuminating overview of the consortium’s promise and progress was presented at the DOE Project Peer Review meetings.