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National Energy Technology Laboratory

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9. Computational Modeling Software Applied to a Discrete Chemistry Model

For the first time, the NETL Carbonaceous Chemistry for Computational Modeling (C3M) software has been applied to a discrete chemistry model in Multiphase Flow with Interphase eXchanges (otherwise known as MFIX)–Discrete Element Method.  While researchers have for some time used the C3M kinetic output for continuum and discrete phase models, computations have largely been volume-averaged based. Now, researchers can gather large amounts of information on individual particle histories not previously possible with the continuum, volume-averaged chemistry models, allowing the tracking of temperature, size, reaction rates, composition, energy transfer, and position for every particle in a model with C3M kinetics applied.  The new capability will allow researchers to refine chemical models and improve the correlation of kinetic data to experimental conditions.

Contact: Dirk Van Essendelft, 304-285-5231