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Consortium for Computational Physics and Chemistry

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

New: Bioenergy Technologies Office High Performance Computing on Summit available for national laboratory users (see user call).

Reactor performance

Scaling-up reactor systems is difficult and fraught with risk. Often, the heuristics we rely on make assumptions which may not be valid with respect to a given system. The Reactor Modeling team has an extensive capability of developing predictive models for chemical conversion reactors in both the biological and thermochemical conversion space. These models include both rigorous physical and chemical aspects, so they are predictive of both to overall yields and speciation of the products.

Example: residence time distributions

A major capability in this space is the prediction of solids residence time distributions – a zeroth order predictor of system performance. We have developed tools for predicting RTDs for a variety of reactor systems from bubbling fluidized beds through dilute flow riser systems. This models incorporate the effect of gas flows and thermochemistries.

Example: interrogating system design

Understanding the active regions in a reactor system can be crucial to optimizing design and operating conditions. Shown in the figure below, the non-productive regions (in green) of a bubble-column and airlift reactors (both 5m diameter, 40 m height) subject to the same aeration rate. This study showed that the non-productive regions of both reactors were approximately 30%, but that the airlift reactor provided improved top-bottom mixing, which is intuitively desirable for sustained bioreaction performance.



The CCPC is an enabling project in the ChemCatBio consortium


ChemCatBio is part of DOE’s Energy Materials Network


Feedstock-Conversion Interface Consortium


Bioprocessing Separations Consortium

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

Computational models and functions developed by consortium members.

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