ccpclogo

Consortium for Computational Physics and Chemistry

A research collaboration of national laboratories for the U.S. DOE Bioenergy Technologies Office



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

Links

chemcat

The CCPC is an enabling project in the ChemCatBio consortium

energynetwork

ChemCatBio is part of DOE’s Energy Materials Network

fcic

Feedstock-Conversion Interface Consortium

BioESep

Bioprocessing Separations Consortium

BETO
U.S. DOE Bioenergy Technologies Office

Billion Ton Report
2016 Billion-Ton Report: Advancing Domestic Resources for a Thriving Bioeconomy

NREL Thermal and Catalytic Process Development Unit
Home to thermochemical reactors and pilot plants that CCPC models

PNNL Bioproducts, Sciences, and Engineering Laboratory
Home to upgrading reactors and pilot plants that CCPC models

Open source code and tools

GitHub
Computational models and functions developed by consortium members.

Surface Phase Explorer
Create interactive and downloadable surface phase diagrams from ab initio data.