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Development of Automatic Chemical Reaction Mechanism Generation Software Using Object-Oriented Technology

Introduction Computer-aided reaction mechanism generation has been employed by many groups to model multi-component reacting mixtures, in processes such as pyrolysis and fuel combustion (Chinnick, et al., 1988; Hillewaert, et al. 1988; Chevalier, et al. 1990; Froment, 1991; DiMaio and Lignola, 1992; Quann and Jaffe, 1992; Broadbelt, et al., 1994; Blurock, 1995; Broadbelt, et al., 1995; Ranzi, et al., 1995; Broadbelt, et al., 1996; Prickett and Mavrovouniotis 1997a, 1997b, 1997c; Susnow, et al., 1997; Warth, et al., 2000). Good model-generation software is desired to quickly build more detailed and reasonably-structured reaction mechanisms with better kinetics parameters. With the efforts from those groups, people have successfully represented the chemical structures and properties of reaction systems and generated large reaction mechanisms. However, some common shortcomings in the existing software prevent their wide usage in chemical reaction simulations. For example, many fewer reaction patterns are considered in such software than should be; furthermore, the thermal and kinetics parameters are not specific enough to account for different types of reaction pathways. How to extend the model generation software to accommodate more types of chemical reactions and/or allow users to create their own desired reaction types easily and how to systematically integrate the available thermal and kinetics data from different sources remained unsolved before this work. Many previous chemical software applications were developed in procedural languages, like Fortran and C. Although those languages are good for calculation efficiency, they make it difficult to satisfy the important requirements of ease of maintenance, reusability and extendibility, when we design and develop software applications for large complex systems. In recent years, objectoriented technology has been rapidly developed to satisfy those basic requirements of good software. Corresponding modeling languages, such as unified modeling language (UML), and programming languages, such as C++, Java, and C#, have been widely used in developing better-structured software. In this work, we made use of those advanced research fruits to develop a well-structured, reusable and extendable automatic reaction mechanism generation software, RMG.