Commercial Process Simulation Packages

In this chapter, we looked at six of the most commonly used solvent-based CO2 capture solvents apphed to eight different applications, as well as methods for constructing detailed models in four of the most popular commercial chemical process simulation software packages. In general, CO2 capture modelling is tricky, particularly when it comes to absorption. Each program has its own tricks and nuances which, once learned, make CO2 capture simulations much more tractable. A summary of the apphcations studied is shown in Figure 7. Note that each process may have different characteristics and so other solvents or solvents not marked in the table could potentially be better. However, the purpose of this chapter is to equip the reader with the tools necessary to make those decisions (Table 5). 

Design and Operation of Azeotropie Distillation Columns Simulation and design of azeotropic distiUation columns is a difficult computational problem, but one tnat is readily handled, in most cases, by widely available commercial computer process simulation packages [Glasscock and Hale, Chem. Eng., 101(11), 82 (1994)]. Most simida-... 

Simulation is best described as the process of translating a real system into a working model in order to run experiments. A simulation does not duplicate a system rather it is an abstraction of reality using mathematics to express cause-and-effect relationships that determine the behavior of the system. Hence the representation displayed on a computer may not always be pictori-ally similar to the real system, and, if it is, then it must be regarded as an added bonus. Software for computer simulation is often customized and based on that developed in academia. There are not many commercial packages available for pharmaceutical formulation. 

Computer programs are available for the design of extraction processes and would normally be included in the various commercial process simulation packages available see Chapter 4. 

Stability data should be generated on at least three primary batches, which should be manufactured to a minimum of pilot scale by the same synthetic route and manufacturing process as the production batches. The quality of the API placed on a formal stability program should be similar to the quality of the material to be made on a commercial production scale. The container closure system must be the same or simulate the packaging proposed for storage and distribution of marketed product. 

Several software packages are available commercially for predicting hydrate formation. In addition, the multipurpose process simulators can also be used for this purpose. 

Simulation, Modeling, and Design Feasibility Because reaction and separation phenomena are closely coupled in a reactive distillation process, simulation and design are significantly more complex than those of sequential reaction and separation processes. In spite of the complexity, however, most commercial computer process modeling packages offer reliable and flexible routines for simulating steady-state reactive distillation columns, with either equilibrium or kinetically controlled reaction models... 

Unsteady-state or dynamic simulation accounts for process transients, from an initial state to a final state. Dynamic models for complex chemical processes typically consist of large systems of ordinary differential equations and algebraic equations. Therefore, dynamic process simulation is computationally intensive. Dynamic simulators typically contain three units (i) thermodynamic and physical properties packages, (ii) unit operation models, (hi) numerical solvers. Dynamic simulation is used for batch process design and development, control strategy development, control system check-out, the optimization of plant operations, process reliability/availability/safety studies, process improvement, process start-up and shutdown. There are countless dynamic process simulators available on the market. One of them has the commercial name Hysis [2.3]. 

---