Consortium for Computational Physics and Chemistry

Computational Science Capabilities

The CCPC computational toolset spans from atomic to process scales to capture critical physics and chemistry phenomena at the approporiate fidelity required to simulate complex bioenergy processes. The specific methods include the following:

• Density Functional Theory modeling of catalytic processes at atomic surfaces
• Molecular Dynamics simulations of reactant and product diffusion
• Machine Learning techniques for rapid screening of catalyst materials
• Finite Element modeling of particle-scale thermodynamics and chemistry
• Computational Fluid Dynamics simulations of multiphase flow in chemical conversion
• Reduced-order process models