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Consortium for Computational Physics and Chemistry

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



News: Read how the CCPC has assisted Forest Concepts in characterizing feedstock products for pyrolysis yield.


Density Functional Theory (DFT) atomic modeling of chemical processes at catalytic surfaces


DFT is among the core CCPC capabilities tied to improved catalyst design. It allows us to compute adsorption energies, assess vibrational spectra, identify equilibrium surface composition under relevant conditions, determine kinetic parameters along proposed reaction mechanisms and provide trends in reactivity. Through the use of periodic and cluster calculations, we are able to capture the complexity of faceted and site-specific materials, including zeolites, metals, metal oxides, carbides and their interfaces.


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.