Reaction Package

Like RT3D, BioRedox is a 3-D model that is capable of modeling multi-species reactive transport [70]. The public domain model can simulate coupled oxidation-reduction reactions between multiple electron acceptors and donors. Except for rate-limited sorption, it is capable of simulating all the reactions simulated by RT3D, and is more user-friendly, in that no modifications to source code are required to incorporate reaction packages [70]. 

You will notice that the reactor is colored red with the error message, Need a reaction set. Now we need to input what the reaction is. Click Flowsheet/Reaction Package. Add Global Rxn Set. Then, click Add Rxn at the lower right side of the window and choose Conversion. Add three components (n-Heptane, Toluene, Hydrogen) and Stoich Coeff (-1, 1, 4). Click Basis page, and type 15 for Co (this is the conversion). Close windows imtil you see PFD. 

This section appiies to the manufacture, reaction, packaging, repackaging, storage, handling or use of vinyi chioride or polyvinyl chloride, but does not apply to the handling or use of fabricated products made of polyvinyl chloride. 

Reaction models are necessary in the chemical process industries for a number of purposes which are most often related to the modeling, simulation and control of production processes process synthesis, process simulation, plant optimization and production control are typically some of the domains concerned with the use of reaction models within unit operation models. To provide interoperability of reaction models within a number of software applications, a specific part of the CAPE-OPEN standard has been devoted to these simulation components called Reactions Packages. CAPE-OPEN Reactions Packages are described in terms of the interfaces that they must support, their interaction with a process modelling environment and the functionality they are expected to support. The interfaces defined support both kinetic and electrolyte reactions. 

A reaction model is a typical component of simulation systems, along with unit operations, thermodynamic servers, physical properties databanks, etc. The reaction model may provide information on how it is built, or can choose not to provide such information but Just to provide computation mainly of reaction rates so that these terms may be readily used in mass balances within unit operation models. The same applies for energy terms. By implementing a common interface standard, a reaction model component may be deployed on its own, independently of the process simulator it is used in. That develops the reusability of reaction models throughout unit operations and process simulators. A reaction model is contained by a Reactions Package software component exhibiting the specific CAPE-OPEN interfaces discussed here. 

Development Process of Reactions Package Interface Speciflcation... 

The development is the result of a collaborative work between a number of organisations such as Aspen Technology Ltd, Hyprotech Europe SEL and Denmark Technical University. The Reactions Package interface specification (Rodriguez et al., 2002) is available free of charge from the CO-LaN web site (CO-LaN, 2002). 

The standard must allow creating a Reactions Package software component that only contains information relevant for the reaction phenomena considered. Thus, an equilibrium reaction or a set of equilibrium reactions grouped in a Reactions Package does not necessarily need to know how to calculate the physical properties of the mixture upon which the reaction will take place. It follows that a Reactions Package has to be able to interact with a Property Package that wilt provide it with the necessary physical properties if required. That defines the scope of work. 

Two scenarios are envisioned for the creation / selection of a Reactions Package. These are ... 

A Reactions Package has been created for a specific process i.e. does not belong to any Reactions System. In this case two sub cases can be distinguished ... 

A Reactions Package has to be able to provide its clients with enough information to solve the mass and energy balances of the physical system in which the Reactions Package is operating. This information includes for the case of kinetic reactions ... 

Sequence diagrams are used to explain the sequence of actions and interactions between actors and the software objects such as interfaces. It is another representation of the Use Cases, showing to any software developer how the different parties involved should react. A full set of sequence diagrams may be found in the Reactions Package interface specification stored on the CO-LaN web site (CO-LaN, 2002). 

Reactions Package Manager - Similar in scope to a Thermo System component. A Reactions Package Manager component manages a set of... 

Reactions Packages. It may instantiate a Reactions Package and it may optionally allow new Reactions Packages to be created. 

Reactions Package - A Reactions Package component defines a set of reactions involving a specific set of compounds and phases. The reactions are defined primarily in terms of their stoichiometry. A Reactions Package may allow some parameters of its set of reactions to be configured, it may also allow the structure of the reactions to be changed, but both of these behaviors are optional. 

Carey, 2002) and (Zitney and Syamlal, 2002) have reported the first commercial implementation of this part of the CAPE-OPEN standard. This implementation will allow the Fluent CFD package to obtain information on reaction sets embedded in a Reactions Package within Aspen Plus. That will provide, together with the Unit Operation and Thermophysical CAPE-OPEN interface implementations, the interoperability between FLUENT and Aspen Plus . Supported by the U.S. Department of Energy which plans to reduce the time and cost of development of new... 

After adding the two reactions, using the default set name (i.e., Ciobai Rxn Set) add the set to Current Reactions Sets the reaction package page appears like that shown in Figure 3.27. The reaction set should appear under Current Reaction Sets with the Associated Reactions, otherwise it will not appear when returning to the simulation environment. 

Under Flowsheet in toolbar menu, the Reactions Package is to be selected. The Kinetic reaction rate type is selected. 

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