Vapor-liquid equilibrium analysis simulation

Unfortunately, the analysis of chemical absorption is far more complex than physical absorption. The vapor-liquid equilibrium behavior cannot be approximated by Henry s Law or any of the methods described in Chapter 4. Also, different chemical compounds in the gas mixture can become involved in competing reactions. This means that simple methods like the Kremser equation no longer apply and complex simulation software is required to model chemical absorption systems such as the absorption of H2S and C02 in monoethanolamine. This is outside the scope of this text. 

First simulation results on steady state multiplicity of etherification processes were obtained for the MTBE process by Jacobs and Krishna [45] and Nijhuis et al. [78]. These findings attracted considerable interest and triggered further research by others (e. g., [36, 80, 93]). In these papers, a column pressure of 11 bar has been considered, where the process is close to chemical equilibrium. Further, transport processes between vapor, liquid, and catalyst phase as well as transport processes inside the porous catalyst were neglected in a first step. Consequently, the multiplicity is caused by the special properties of the simultaneous phase and reaction equilibrium in such a system and can therefore be explained by means of reactive residue curve maps using oo/< -analysis [34, 35]. A similar type of multiplicity can occur in non-reactive azeotropic distillation [8]. 

The above conclusions have resulted from an analysis of computer simulation data carried out on pure liquids and supercritical fluids, and on liquids in equilibrium with their vapor. One immediate question one should ask concerns thus a more general validity of the reached conclusions. Particularly important problem is to what extent they may remain valid for mixtures. Due to polarizability and other possible effects brought about by electrostatic interactions between unlike species, the pair interaction, and hence the local and, particularly, orientational arrangement may be changed considerably. With respect to a wide variety of mixtures this problem will require rather an extensive investigation. The most difficult mixtures will evidently be solutions of charged objects as e.g. electrolytes. 

Now, cancel screens until you get back to the flowsheet (simulators run faster if there are not a large number of open screens). Go to Data in the menu and click on properties. In the Global screen, change the base method for VLE to NRTL-2. Click on Next. Continue clicking OK and redo the run. Check the results. Write these results down or print the plots. Compare the vapor and liquid products with this equilibrium data to the previous run. Go to Analysis and look at the T-x-y and the x-y plots. Conpare to the VLE data in the textbook (the most accurate comparison is with Table 2-lL... 

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