Computet simulations

For certain types of stochastic or random-variable problems, the sequence of events may be of particular importance. Statistical information about expected values or moments obtained from plant experimental data alone may not be sufficient to describe the process completely. In these cases, computet simulations with known statistical iaputs may be the only satisfactory way of providing the necessary information. These problems ate more likely to arise with discrete manufactuting systems or solids-handling systems rather than the continuous fluid-flow systems usually encountered ia chemical engineering studies. However, there ate numerous situations for such stochastic events or data ia process iadustries (7—10). 

UNIFAC was developed for situations where experimental data ate scarce, and its application should generally be that of last resort (3,7,162,178). That is, UNIFAC is not a method for comparative testing of methods based on experimental data even though the method is sometimes listed in commercial computet simulator menus without indication of its limitations. 

Steps 1, 2, and 3 iavolve engineers definitions for the problem that is to be tackled. Practically all the simulators have special menus or special iaput forms displayed on screens for entering appropriate information iato the computet program. 

Step 4 deals with physical and chemical properties of compounds and mixtures. Accurate physical and chemical properties ate essential to achieve accurate simulation results. Most simulators have a method of maintaining tables of these properties as well as computet routines for calculations for the properties by different methods. At times these features of simulators make them suitable or not suitable for a particular problem. The various simulators differ ia the number of compounds ia the data base number of methods for estimating unknown properties petroleum fractions characterized electrolyte properties handled biochemical materials present abiUty to handle polymers and other complex materials and the soflds, metals, and alloys handled. 

There is a great difference between various simulators (5) in terms of how easily and how well the hypothetical calculation units can be incorporated in the simulation. The trial-and-error calculations, which ate called iterative calculations, do not always converge for every flow sheet being simulated. Test problems can be devised to be tried with various simulators to see if the simulator will give a converged solution (11). Different simulators could take different numbers of iterations to converge and take different amounts of computet time on the same computet. 

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