Development of advanced gasification kinetics models for CFD (and process simulation) codes

Kiran Chaudhari, Richard Turton, Chris Guenther, Mehrdad Shahnam, Aytekin Gel, Philip Nicolleti, Tingwen Li

Research output: Chapter in Book/Report/Conference proceedingConference contribution

1 Scopus citations


The aim of this research is to develop detailed kinetic expressions for the gasification of a wide variety of coals and biomass that can be implemented in existing Computational Fluid Dynamics (CFD) codes such as Multiphase Flow with Interphase Exchanges (MFIX) developed at NETL, ANSYS-Fluent by ANSYS Inc. and Barracuda by CPFD Software. These expressions describe the fundamental steps taking place in the gasification of coal and/or biomass, namely, devolatilization, tar-gas chemistry, soot formation, followed by the heterogeneous and homogeneous gasification and combustion reactions. For example, the implementation of gasification kinetics in MFIX is currently achieved through a set of subroutines making up the Carbonaceous Chemistry for Computational Modeling (C3M) software. However, currently C3M has default gasification kinetics for only a few coals under a very narrow range of operating conditions. For this purpose, the kinetic data generated through a number of detailed models such as PC Coal Lab (PCCL), Chemical Percolation Model for Coal Devolatilization (CPD), Solomon's Functional-Group, Depolymerization, Vaporization, Cross-linking model, or experimental data currently being generated at NETL will all be made available through C3M, provided the user has the necessary model licenses. This project focuses on the development of a seamless integration between PC Coal Lab, CPD and Solomon's model through C3M to leading multiphase CFD solvers. The C3M graphical user interface (GUI) is designed to allow users to exercise the various kinetic models to evaluate graphically the effect different fuels and/or gasifier operating conditions have on gasification kinetics. Users can evaluate rates and yields of different kinetic models through the GUI or compare these predictions to their own in-house experimental information. The C3M GUI allows multiphase CFD users to make an informed decision on the set of kinetics to use in gasifier simulations. Furthermore, the C3M GUI will allow the multiphase CFD user to select kinetic information from a particular kinetic model and have that information properly formatted and seamlessly integrated into the CFD input files ready for immediate use. In this study, the development, status, and future development of C3M will be discussed along with current gasifier applications leveraging the C3M software.

Original languageEnglish (US)
Title of host publication28th Annual International Pittsburgh Coal Conference 2011, PCC 2011
Number of pages11
StatePublished - Dec 1 2011
Event28th Annual International Pittsburgh Coal Conference 2011, PCC 2011 - Pittsburgh, PA, United States
Duration: Sep 12 2011Sep 15 2011

Publication series

Name28th Annual International Pittsburgh Coal Conference 2011, PCC 2011


Other28th Annual International Pittsburgh Coal Conference 2011, PCC 2011
Country/TerritoryUnited States
CityPittsburgh, PA

ASJC Scopus subject areas

  • Geochemistry and Petrology
  • Geotechnical Engineering and Engineering Geology


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