(529d) Recent Developments in Carbonaceous Chemistry for Computational Modeling (C3M) with Uncertainty Quantifications (UQ)

The Department of Energy’s National Energy Technology Laboratory (NETL) has developed a software platform entitled Carbonaceous Chemistry for Computational Modeling (C3M) that is used to access a variety of kinetic processes and reaction mechanisms typically found in coal gasification, gas clean-up, and carbon capture processes. It improves coal/biomass/ petcoke gasification process simulation by linking computational fluid dynamic (CFD) software codes such as open source software Multiphase Flow with Interphase Exchanges (MFIX) developed at NETL, ANSYS-FLUENT by ANSYS Inc. and BARRACUDA by CPFD Software with chemical kinetics and laboratory data. These kinetic expressions describe the fundamental steps taking place in the gasification of coal/petcoke/biomass, namely, devolatilization, tar-gas chemistry, soot formation, followed by the heterogeneous and homogeneous gasification and combustion reactions. 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 (FGDVC) model, or experimental data currently being generated at NETL are used.

C3M provides the option of fuel selection such as a wide variety of coal, biomass and petcoke. The C­3M graphical user interface (GUI) has been modified 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 along with the yield of product species. After scrutinizing the data, the C3M GUI allows 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. By incorporating chemical reaction mechanisms into a multiphase computational fluid dynamic (CFD) model, C3M effectively opens a virtual window into the actual operation of a gasifier giving engineers, designers, and plant managers access to information inside a gasification-based energy system, which has previously been unavailable. 

Uncertainty Quantification (UQ) for coal gasification processes is a unique feature that can be coupled with C3M. Utilizing a UQ engine and toolbox (e.g., PSUADE, DAKOTA), the user can observe and predict the uncertainties/variations in product yields and reaction rates with the prescribed variability in the operating conditions and fuel properties. This is achieved by conducting systematically designed runs on the kinetic packages available in C3M and analyzing the output with the UQ toolbox. This is a very cheap and cost effective method in terms of time and computer capability.  The preliminary results and the manner by which the UQ work can be extended for CFD packages will be discussed.    

In all circumstances, C3M provides the user the ability to conduct virtual kinetic experiments using leading kinetic packages and available experimental data to evaluate kinetic predictions as a function of fuel and sorbent type and/or operating conditions.