The Chemical Reactions interface specification defines business interfaces for representing and calculating chemical reactions in process simulation software. It replaces version 1.0 of the Chemical Reactions interface specification and is designed for use with version 1.1 of the Thermodynamic and Physical Properties interface specification.
The specification introduces three related capabilities:
- Chemical Reaction Servers centralize reaction definitions and Reaction Property calculations for use across a flowsheet. A Chemical Reaction Server may be a Chemical Reaction Package, a Property Package, or a Material Object supporting reactions. The interfaces support both rate-limited kinetic reactions and equilibrium reactions. Reactions are exposed to Unit Operations through the Material Object.
- Reactive Phase Equilibria extend conventional phase-equilibrium calculations to systems in which chemical reactions may change the overall composition. This allows chemical equilibrium and phase equilibrium to be calculated together within the thermodynamic subsystem.
- Compound Slates allow the same mixture to be represented consistently using different sets of compounds—for example, true and apparent species in electrolyte systems—while maintaining a unique material state.
A Chemical Reaction Package Manager instantiates and manages Chemical Reaction Packages and may support the creation or editing of packages. The design also allows thermodynamic calculations and reaction calculations to be provided by the same software component.
The specification is intended primarily for developers of Process Modelling Environments, Unit Operations, Property Packages, Material Objects, and Chemical Reaction Servers. It includes requirements, use cases, interface descriptions, implementation scenarios, and a glossary.
Current specification
Chemical Reactions Interface Specification — CAPE-OPEN interface version 1.1; revised 1 December 2024 (PDF, approximately 2.5 MB).
Previous specification
Chemical Reactions Interface Specification version 1.0 — released in August 2003 and deprecated May 2019 (PDF, 511 KB).