Reasonable modeling approaches

Depending on the bed type, reasonable modeling approaches can be defined as follows ... 

This technique should give reasonable results for isothermal, first-order reactions. It and other modeling approaches are largely untested for complex and nonisothermal reactions. 

The molecular modelling approach, taking into account the pyruvate—cinchona alkaloid interaction and the steric constraints imposed by the adsorption on the platinum surface, leads to a reasonable explanation for the enantio-differentiation of this system. Although the prediction of the complex formed between the methyl pyruvate and the cinchona modifiers have been made for an ideal case (solvent effects and a quantum description of the interaction with the platinum surface atoms were not considered), this approach proved to be very helpful in the search of new modifiers. The search strategy, which included a systematic reduction of the cinchona alkaloid structure to the essential functional parts and validation of the steric constraints imposed to the interaction complex between modifier and methyl pyruvate by means of molecular modelling, indicated that simple chiral aminoalcohols should be promising substitutes for cinchona alkaloid modifiers. Using the Sharpless symmetric dihydroxylation as a key step, a series of enantiomerically pure 2-hydroxy-2-aryl-ethylamines... 

A modeling approach following the trajectories of all of these molecules would typically require computational resources exceeding the capabilities of most of today s computers. For this reason, each particle in a DSMC simulation represents a whole ensemble of molecules. Specifically, a DSMC algorithm comprises a repeated sequence of the following steps ... 

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