The Algorithm of the Program"HYPO"for Creating Reaction Equations

Abstract

The first step of the reaction design process is to create reaction equations. Reaction equations can be treated as the mathematical equations which show the relationship among the raw materials, sub materials, the main product and by-products. Therefore these reaction equations can be obtained by solving these mathematical equations efficiently. In this case a big digital computer is necessary because of a lot of computation.
We have developed a new algorithm of creating reaction equations in the case that the main product is designated but others are selectable from the given materials. The following is a rough explanation ofthe algorithm.
1. Find the elements which are contained in the main product and add the other elements
which are required to be included in the reaction equations.
2. Choose the materials which include all of the above elements from the given raw
materials, sub materials and by-products.
3. Combine these materials -and compute the reaction equations which satisfy the material
balance.
From the above explanation, the number of the combination of materials will increase rapidly as the number of given materials increase and eventhe big digital computer may not handle these computation.
Adding the very skillful technique, we have improved the above mentioned algorithm and made the computer possible to create the reaction equations by the program named HYPO. Fig.1 shows the rough flow chart of the HYPO program.
HYPO has been applied tocreate the reaction equations in which the main product was acrylonitrile. The number of the given raw materials, sub materials and by-products was 19. The execution time in this case of the HYPO program by IBM 360/50-H was about one minute.
The number of created reaction equations was 140 anamong these equations there were 21 reaction equations which were economically and chemically possible.
Furthermore four of them were found to have been industrialized in the worldalready