Overview of the Reaction Engineering and Chemistry Interfaces
The Reaction Engineering and Chemistry interfaces share many common features and functionality for defining species and reactions. The main difference is that the Reaction Engineering interface always is defined within the context of a (zero dimensional) reactor model, solving for a number of species dependent variables and an optional heat balance, whereas the Chemistry interfaces solely defines a number of variable expressions, based on species and reactions, that can be used when coupling the Chemistry interface to, for instance, a space-dependent mass transport model.
The Reaction Engineering Interface
The Reaction Engineering Interface () includes all of the tools required to simulate chemical reaction kinetics in well-defined environments. This includes the automatic set up and simulation of reversible, equilibrium, and irreversible reactions in volumes or on surfaces. A library of predefined reactors is also available, including batch, continuous stirred-tank, semibatch, and plug flow reactors (see Reactor Types in the Reaction Engineering Interface). In addition, the Parameter Estimation feature makes it possible to evaluate kinetic and model parameters from experimental data.
Use the Generate Space-Dependent Model node to create a space-dependent model based on your model created in the Reaction Engineering interface. This automatically sets up the mass balances and source terms for systems where reactions occur, with a copy of all and your original species and reaction definitions recreated in separate a Chemistry node.
The Reaction Engineering interface can also be used for defining and simulating thermodynamic data.
Interfaces to internal or external thermodynamic packages (such as CAPE-OPEN compliant packages), and an import feature for CHEMKIN® files, mean that the thermodynamic properties within reaction kinetics, as well as mass and heat transfer applications, can be described by empirical relations and algebraic expressions. Also see the Theory for the Reaction Engineering and Chemistry Interfaces.
The Chemistry Interface
The Chemistry Interface () is a tool for generating a set of variables to be used for modeling chemical species and reactions systems. The variables are generated from species and reaction properties and can be divided in two categories:
•
Rate expressions and heat sources for use in mass and heat balances
•
Material property variables (mixture density, diffusivities, viscosity, and so on) for use in space-dependent transport equations.
The Chemistry interface is also created when the Generate Space-Dependent Model feature is used in The Reaction Engineering Interface, collecting all mixture variables and properties for use in a space-dependent model.