Coal is the most abundant fossil fuel and is widely used as an energy source for combustion and gasification. Both experimental methods and computational tools are required for the development of new advanced, innovative clean coal technologies and systems. In particular, 3D computational fluid dynamics (CFD) simulations can provide detailed local and global information on the interaction of fluid dynamics, mixing, and heterogeneous and homogeneous chemical reactions even for complex systems such as combustors, gasifiers, or chemical reactors. The predictive capabilities of CFD simulations depend directly on appropriate models and their mutual interactions. The current state of modeling is reviewed in this paper and the need for further improvements of both individual models and their respective coupling is addressed. In addition, to evaluate and validate the models and their interactions, systems with increasing complexity and well-defined boundary and operating conditions are required that can provide suitable experimental data. A number of reference burners and combustors, developed especially at universities and research institutions, are also presented and recent simulation data for these systems is reviewed.