Proprietary Chemical Information Reactions

The reactions to be considered here are shown in Figure 1. Of the ten or so simultaneous reactions, only two are desired. Although no chemical names will be used to protect proprietary information, it is felt that the usefulness and the capabilities of the model can be explained properly with letters as names. 

Your task as a design engineer in a chemical company is to model a fixed bed reactor packed with the company proprietary catalyst of spherical shape. The catalyst is specific for the removal of a toxic gas at very low concentration in air, and the information provided from the catal5 ic division is that the reaction is first-order with respect to the toxic gas concentration. The reaction rate has units of moles of toxic gas removed per mass of catalyst per time. 

Impurities and Combinations. MSDSs contain information on pure chemicals, known mixtures, and proprietary materials. Unfortunately there are no such sheets for other materials found in the laboratory, including solutions, mixtures of unknown or uncertain composition, and byproducts of reactions, all common in the laboratory. Impurities, synergistic effects, formation of unexpected products and byproducts, insufficiently clean equipment, and the combination of vapors from your experiment with that of your neighbor s can all produce sudden and unanticipated hazards. 

The evolution of molecular graphics (7) is described in an earlier ACS Symposium Series book (77) which acts as an interesting precursor to this present volume. Chemical reaction systems such as LHASA (Logic and Heuristics Applied to Synthetic Analysis) 18) and SECS (Simulation and Evaluation of Chemical Synthesis) (79) had long used graphics but it was some time before the first in-house, proprietary system appeared, attracting much interest in the chemical and pharmaceutical industries. This was Upjohn s Compound Information System, COUSIN 20-21). 

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