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I Session: 2520

Generation of Complex Reaction Systems through a Specialized Computer Language Suzanne E. Prickett and Michael L. Mavrovouniotis* *Chemical Engineering Department, Northwestern University, Evanston, IL 60208-3120

Abstract We describe an approach for the computational modeling of complex reaction systems, based on a language that allows the description of general types of chemical reactions. These descriptions are compiled and automatically executed to generate the entire reaction network. The language provides a general method for describing reactions–not limited to a specific class of chemical transformations. Reactions are described using a sequence of commands to characterize the reaction site, the transformation of the reactants to products, and, if desired, thermodynamic constraints to determine the dominant steps within each reaction type. These commands allow flexibility in the types of reaction systems that can be analyzed and may also be used to adjust the level of detail within a specific reaction network. The commands were developed to mimic the natural way in which a generic reaction is often described ~nformally.

INTRODUCTION must represent portions of a molecule, are adjacent to each Complex reaction systems occur in many chemical processes, other and disconnects them. An item descriptor refers to a including fermentation, combustion, polymerization, and portion of the compound or network (e.g., reaction, positive- petroleum refining. Modeling such systems is difficult because atom, or reactant). Item descriptors are formed using prefixes, there are large numbers of reactions and reaction intermediates items, and suffixes (Fig. 1). Valid item descriptors include involved (Mavrovouniotis et al., 1993). Better models of “negative-atom”, “aromatic-rings”, and “triple-bond”. The complex reaction systems can lead to improvements in the combination of certain prefixes and items is undefined; the term design, operation, and control of these chemical processes. “positive-bond” has no meaning and is assumed to represent a Improved accuracy of chemical analysis techniques and increased variable. A variable is a collection of characters that is defined computational capabilities are gradually enabling computational by the user with an assignment operator, Label-site or Set-var. study of reaction networks in their full detail. A user-defined variable cannot coincide with an operator or legal item descriptor; in effect, the keywords of RDL are reserved. The computational approach described here is based on a The production rules of RDL, in BNF notation, are listed in language that allows the description of general types of Fig. 2. A reaction description is formed by a set of statements, chemical reactions, which are then used to generate the entire or commands, enclosed by braces. reaction network for any given feed. The distinguishing feature of this work is that it can be used for any type of reaction system. Reactions are described using a sequence of commands to characterize the reaction site, the transformation of the reactants to products, and, if desired, constraints to determine the dominant steps within each reaction type. These commands allow flexibility in the types of reaction systems which may be analyzed and in adjusting the level of detail of the network.

THE REACTION DESCRIPTION LANGUAGE The Reaction Description Language, RDL, is a computer language developed to describe generic types of chemical reactions. Using the keywords of RDL, commands may be formed that locate the reaction site, manipulate the reactant to form the product, and detelmine whether a reaction may be applied to a specific reaction site. The syntax and the types of operators in RDL mimic the way in which a generic reaction is often described informally, Thus, the reaction descriptions are usually self-documenting. Modification or addition of reaction types is accomplished easily and transparently. The permitted keywords of the language, shown in Fig. 1, include operators and item descriptors. An operator receives a set of arguments and performs a particular task. For example, II= concatenate I=or the operator disconnect ensures that its two arguments, which Fig. 1. The keywords of RDL, including operators and item . descriptors.

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Prickett, S. E., & Mavrovouniotis, M. L. (1996, June), Generation Of Complex Reaction Systems Through A Specialized Computer Language Paper presented at 1996 Annual Conference, Washington, District of Columbia. 10.18260/1-2--6072