Reactor block in ESP

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Using the reactor block to simulate oxridation/reduction reactions

Sometimes it is desirable to simulate oxidation and reduction processes without using the full OLI/Redox chemistry. The advantages are that the reaction is easy to write and takes place irreversibly. The disadvantage is that the reaction must be in terms of molecular inflow species and no oxidation and reduction potential (ORP) will be calculated.

In this example, a user wants to oxidize uranium in the +4 oxidation state to the +6 oxidation state using oxygen. The first step is to write the overall reaction that is desired in molecular form. Each component in the reaction must exist in either an OLI databank or in a private databank.

An example of the reaction is this:


Each of these species exist in the OLI databanks as:

Component OLI Name U(OH)4 UIVOH4 O2 O2 UO2(OH)2 UO2OH2 H2O H2O

The equation to be entered into the OLI Reactor block would be:

2UIVOH4 + O2 = 2UO2OH2 + 2H2O

We will now show you the pertinent screens for creating the reactor block.

1. Create a standard OLI Chemistry model



List of inflows tip20.PNG

Figure 1 The list of inflows

You are required to include each component in the reaction as a member of the inflow list.

Complete the creation of the chemistry model. Of course, include any other components you require.

2. Create the reactor block from ESP/Build

The reactor block is part of the Environmental blocks.


Block layout tip20.PNG

Figure 2 The block layout

Select the Reactor block from the choices.


The environmental blocks.PNG


Figure 3 The Environmental blocks

Select the Aqueous reactor



Type of reactor.PNG

Figure 4 Selecting the aqueous reactor


Reactor block.PNG

Figure 5 the reactor block

Create the input stream(s) and output stream as with any OLI/ESP block.


3. Select Parameters from the Action Line



Select reactions tip20.PNG

Figure 6 Select reactions

Select the reactions line.

4. Enter the New Reactant


Select new reactant.PNG

Figure 7 Select new reactant

5. Enter the Key reactant and the equation.


Entering the reaction information.PNG

Figure 8 Entering the reaction information

The key reactant is analogous to the limiting reagent. The conversion fraction is the amount of material to be converted. The equation is the reaction.


THE ENTERED INFORMATION TIP20.PNG

Figure 9 the entered information

In this example, oxygen is oxidizing the +4 UIVOH4 species. The limiting reagent (Key) is specified as UIVOH4. 90 % of the available U+4 will be reacted according to this equation.

There is no time specification for the reactor. The user is required to know the conversion per time.

Use the <End> key to save this information.

Exit the block and run the case.


This was OLITips20