Date of Graduation


Document Type


Degree Type



Statler College of Engineering and Mineral Resources


Chemical and Biomedical Engineering

Committee Chair

Richard Turton


Detailed kinetic expressions for the gasification of a wide variety of coals in existing Computational Fluid Dynamics (CFD) codes such as Multiphase Flow with Interphase Exchanges (MFIX) developed by NETL. These expressions describe the fundamental steps taking place in the gasification of coal, namely, coal devolatilization, tar-gas chemistry, soot formation and the heterogeneous and homogeneous gasification reaction along with combustion reactions. For this purpose, the data generated by PC Coal Lab (PCCL) is used to simulate the gasification of various coals in CFD codes. The CFD code of most interest is MFIX, which is used to describe the hydrodynamics, heat transfer and chemical reactions in the reacting fluid-solids systems comprising the contents of a gasifier. The implementation of gasification kinetics in MFIX is currently done through a set of subroutines making up the Carbonaceous Chemistry for Continuum Modeling (C3M) code. C3M has default gasification kinetics for only a few coals. While on the other hand, PC Coal lab can predict the gasification kinetics for over 2000 coal species. This project focuses on the development of a seamless connection between PC Coal Lab and the C 3M. The interface is designed to allow MFIX to transfer information through C3M to PC Coal Lab, run PC Coal Lab with the input data from MFIX, send kinetic information back to C3M in a form that allows C3M to update and continue the MFIX simulation using updated parameters from PC Coal Lab. Current work is focused on developing similar expressions for biomass devolatilization. In this research PCCL predictions for biomass devolatilization were compared with experimental results and they show a good agreement with experimental results. The algorithm developed is being used to develop a Graphical User Interphase (GUI) at NETL site Morgantown by Phil Nicolletti.