3 Process extrapolation by simulation

In this chapter, the importance of simulation in the design and operation of chemical processes, as well as its role in scaling studies, is briefly discussed. The chapter includes the role of simulation in iterative scale-up and the basics of the multiscale simulation approach to improve process extrapolation. Conventional process simulators mostly use ideal models to simulate the whole process. More detailed unit simulators with higher resolution abilities, like computational fluid dynamics (CFD) codes, have also been developed to capture more complex process phenomena. Compartment model (CM) is then introduced to approximate complex phenomena for which CFD requires a higher computational cost. The ability of CM, or even the hybrid CFD-CM, to simulate large-scale phenomena allows them to be used as e-pilots, instead of real pilots, in the scale-up studies. Both CFD and its alternative, the simplified CM, must be verified and validated for being properly used as an e-pilot. Verification and validation methods are explained, followed by the introduction of uncertainty quantification methods for quantifying the various sources of uncertainty within the model and related simulation.