Table of Contents

ProMax Level IIAdvanced Simulation Methods Agenda................................................ v

Customizing ProMax ............................................................................................................. 1
Modifying Options.xml File ............................................................................................ 1
Exercise 1: Add New Property to Process Streams ................................................... 2
Exercise 2: Add New Option in Drop Down Menu ................................................... 2
Exercise 3: New Tool Tip for Process Streams ......................................................... 2
Exercise 4: Create a Custom Unit Set ........................................................................ 2
Modifying Column Hardware.xml File ........................................................................... 3
Modifying Pipe Segment Data.xml File .......................................................................... 4
Creating Additional Personalized Stencils....................................................................... 5
Exercise 5: Creating an Amine Loop Stencil ............................................................. 5
Creating Personalized Watermarks .................................................................................. 6
Exercise 6: Changing the ProMax Watermark .......................................................... 6
Property Stencils and Examples............................................................................................. 7
Recycles/Solvers and Prioritization ..................................................................................... 12
Exercise 7: Simple Example Demonstrating Prioritization Concept ....................... 13
Exercise 8: Prioritization of a Large Multi-Flowsheet Plant ................................... 14
User Value Sets .................................................................................................................... 15
Defining a User Value ................................................................................................... 15
Displaying a User Value in a Property Table ................................................................ 16
Modifying or Creating a Report for the User Value Set ................................................ 16
User Value Set Problems: .............................................................................................. 17
Exercise 9: Steam Rate Property User Value .......................................................... 17
Exercise 10: Tail Gas Ratio User Value .................................................................. 18
Exercise 11: Grains per 100 SCF User Value .......................................................... 18
Heat Exchanger Rating ........................................................................................................ 19
Exercise 12: Crude Oil Shell & Tube Exchanger .................................................... 19
Exercise 13: Rating a Multi-Sided Compact Heat Exchanger ................................. 21
ProMax Calculator Methods ................................................................................................ 23
Use of JScript in Simple Solvers ................................................................................... 23
 Exercise 14: DEPG Acid Gas Removal with JScript Simple Solver ....................... 24
Exercise 15: MDEA Sweetening with JScript Simple Solver ................................. 25
Use of Advanced Calculators......................................................................................... 26
Creating an Advanced Calculator ............................................................................ 27
Accessing and Specifying the Advanced Calculator ............................................... 27
Advanced Specifiers ...................................................................................................... 28
Complex Mixed Refrigerant Plant Example ............................................................ 28
Exercise 16: XCHG-100 Hot End Approach Advanced Specifier .................... 29
Exercise 17: XCHG-101 Advanced Specifier ................................................... 30
Exercise 18: InterStage Pressure Advanced Specifier ....................................... 30
Advanced Solvers .......................................................................................................... 31
Exercise 19: Sulfur Hydrogenation Reactor Advanced Solver................................ 31
Exercise 20: Crude Oil Exchanger Advanced Solver .............................................. 33
Advanced Calculator Using Excel ................................................................................. 34
Exercise 21: Example Problem with Excel Calculator ............................................ 35
Advanced Column Configurations ...................................................................................... 36
Column Set-up ............................................................................................................... 36
Column Execution and Convergence............................................................................. 37
Column Fails to Execute .......................................................................................... 37
Column Fails to Converge ....................................................................................... 38
Exercise 22: Demonstration of Reboiler Options, Advanced Column .......................... 40
Exercise 23: Sour Water Stripper with Pump-around and Thermosyphon Reboiler,
Advanced Column ......................................................................................................... 42
Exercise 24: Glycol Unit with Attached Stahl Column, Advanced Column ................. 43
Exercise 25: Stabilizer with Heavy Liquid Draw and Side Reboiler, Advanced Column
........................................................................................................................................ 44
Reactors................................................................................................................................ 45
General Review of Chemical Reactions ........................................................................ 45
Reaction Sets .................................................................................................................. 47
General Reaction Information.................................................................................. 47
Equilibrium Reactions ............................................................................................. 47
Conversion Reactions .............................................................................................. 48
Kinetic Reactions ..................................................................................................... 48
Exercise 26: Defining a Simple Reaction Set .......................................................... 49

ii
Reactor Blocks in ProMax ............................................................................................. 50
Gibbs Minimization Reactors .................................................................................. 51
Exercise 27: Incinerator/Fired-Boiler, Gibbs Minimization Reactor ................ 52
Equilibrium Reactor Blocks in ProMax................................................................... 53
Exercise 28: Steam Methane Reforming (SMR), Equilibrium Reactor ............ 54
Exercise 29: COS Hydrolysis in an Equilibrium Reactor .................................. 55
Conversion Reactor Blocks in ProMax.................................................................... 56
Exercise 30: HF Alkylation using a Conversion Reactor .................................. 57
Exercise 31: Defining a Catalytic Reaction Set ................................................. 58
Plug Flow Reactor Blocks in ProMax ..................................................................... 59
Exercise 32: Water Shift Reactors, Plug Flow Reactor ..................................... 60
Stirred Tank Reactor Blocks in ProMax .................................................................. 61
Exercise 33: Allyl Chloride Production in CSTR and PFR Reactors ................ 62

iii
iv
ProMax Level IIAdvanced Simulation Methods Agenda
Day 1 Customizing ProMax
Modifying the Options.xml File
Modifying Column Hardware.xml File
Modifying Pipe Segment Data.xml File
Creating additional personalized stencils
Creating personalized watermarks
Property Stencils and Examples
Adding the Property Stencils to your ProMax project
Recycles/Solvers and Prioritization
Techniques for improved solve time
Troubleshooting

User Variable Sets

Creation of user-defined variables
Examples of using user value sets

Exchanger Ratings
HEX Rating

Day 2 ProMax Calculator Methods

Use of JScript language in simple solvers
Advanced specifiers and examples
Advanced solvers and examples
Excel Calculator

Advanced Column Specifications and Troubleshooting

Tower Types Available
Associated Equipment
Draw Types Available
Pump-around loops
Tips to help converge columns

Day 3 Review of Reactions

Reaction Sets
Defining reaction sets
Using reaction sets in reactors

Rating Double-sided Reactors

Reactors
Gibbs Minimization
Conversion
Equilibrium
Plug Flow
Stirred Tank

v
Customizing ProMax
ProMax offers many different methods to customize it to your particular needs and
usages. Several XML files are available to modify many options of ProMax,
personalized stencils may be created allowing for easy drag-and-drop placement of
complex units, watermarks can be customized, and binary interaction parameters can be
calculated and modified based on any additional information you may have available.

Modifying Options.xml File

Included in your installation of ProMax is an Options.xml file. This file stores many of
the preferences and options which are default to ProMax for all users of a computer, or
for individual users. Some of the options available are:

Saving all files as either Visio v2002 or Visio v2003

Modifying color blindness options to suit individual needs
Changing the Process Stream (PStream) properties and order shown in the Project
Viewer
Managing both the information shown and the unit set shown in PStream tooltips
Customizing the report options
o Page Sizes (e.g. the default can be A4 for European users)
o PStream Properties shown. The report follows separate rules than the Project
Viewer and can be different.
Altering the default units for any stream property
Including additional common units (those that appear in the drop-down boxes in the
Project Viewer)
Creating custom unit sets if no default unit sets match your needs
Changing the heat exchanger tabular data order
Modifying the column tray data internals
Including different composition bases

By default the file location is: %AllUsersProfile%\Application Data\Bryan Research &

Engineering Inc\ProMax2\Data

Warning: Always back-up your original Options.xml file before

modifying

1
Exercise 1: Add New Property to Process Streams
Modify your Options.xml file to include the Normal Volumetric Flow Rate as a default
value shown in the Project Viewer for all PStreams.

Hint: most properties are used at some point in the Options.xml file and can be found
by searching the document. If a property is not available in the XML file, all properties
and their respective enumeration strings are listed in the VBA Object Browser. You
can access this from ProMax by going to the Tools menu, then selective Macros
and Visual Basic Editor from the options listed. Once this opens, you can then find
the object browser under the View menu. In the list of Classes, scroll to
pmxPhasePropEnum to find the list of Phase Property enumeration strings (e.g.,
pmxPhaseMassCp for the Mass Cp value).

Exercise 2: Add New Option in Drop Down Menu

Add an option for tonb/yr in the drop-down menu for your mass flow rate in all
PStreams.

Hint: these are classified as common units in the Options.xml file.

Exercise 3: New Tool Tip for Process Streams

Allow the molecular weight of your process streams to be shown automatically as a

tool-tip when your mouse cursor hovers over a stream.

Hint: these are classified as tool tips in the Options.xml file.

Exercise 4: Create a Custom Unit Set

Make a new unit set available for use within ProMax. Start with the kJ - bar unit set,
and make the following changes:

Standard Vapor Volumetric Flow: m^3/d instead of m^3/h

Normal Vapor Volumetric Flow: Nm^3/d instead of Nm^3/h
Standard Liquid Volumetric Flow: bbl/d instead of lpm
Pressure: barg instead of bar

2
 Modifying Column Hardware.xml File

Similar to the Options.xml file, the Column Hardware.xml file allows further
customization and additions to ProMax. Specifically, the options provided with this file
include:
Customizing structured and random packing materials
Modifying many parameters, including those seen in the sample code below:

- <Hardware Name="User Defined Random Packing">

<Item
Name="pmxRandomPackingTypesEnum">pmxRandomPackUserDefined</Item>
<Item Name="pmxPackingMaterialTypesEnum">pmxPackingMaterialMetal</Item>
<Item Name="pmxRandomPackingFactor">130.0</Item>
<Item Name="pmxRandomPackingSurfaceArea">101.7060367</Item>
<Item Name="pmxRandomPackingVoidFraction">0.965</Item>
<Item Name="Nominal Diameter">0.0508</Item>
<Item Name="Billet Cfl">1.61</Item>
<Item Name="Billet Cp">0.75</Item>
<Item Name="Billet Ch">0.784</Item>
<Item Name="Billet CL">1.218</Item>
<Item Name="Billet Cv">0.362</Item>

- <Hardware Name="User Defined Structured Packing">

<Item
Name="pmxStructuredPackingTypesEnum">pmxStructPackUserDefined</Item>
<Item Name="pmxPackingMaterialTypesEnum">pmxPackingMaterialMetal</Item>
<Item Name="pmxStructuredPackingFloodModelEnum">
pmxStructuredPackFloodModelBilletSchultes</Item>
<Item Name="pmxStructuredPackingSurfaceArea">250</Item>
<Item Name="pmxStructuredPackingVoidFraction">0.988</Item>
<Item Name="Billet Cfl">2.464</Item>
<Item Name="Billet Cp">0.292</Item>
<Item Name="Billet Ch">0.554</Item>
<Item Name="Billet CL">1.068</Item>
<Item Name="Billet Cv">0.406</Item>

By default the file location is: %AllUsersProfile%\Application Data\Bryan Research &

Engineering Inc\ProMax2\Data

Warning: Always back-up your original Column Hardware.xml file

before modifying

3
Modifying Pipe Segment Data.xml File

Similar to the Options.xml and Column Hardware.xml files, the Pipe Segment
Data.xml file allows further customization and additions to ProMax. Specifically, the
options provided with this file include:
New fittings and their resistance coefficients
New ground type and their diffusivity
New insulation types and their thermal conductivity

Note: the ID number points ProMax to specific information in its database. When
modifying any item, the ID must be deleted.

- <Type Name="pmxPSFittingType">

- <Entry Name="45 ell, standard" ID="{676A9D6D-2401-4962-824B-

4F9DD3574F49}">
<Item Name="pmxPSResistanceCoeff">0.35</Item>
</Entry>

- <Type Name="pmxPSGroundType">

- <Entry Name="Default" ID="{52E41E57-B399-4B99-9AE8-

0EEDF42EDC2B}">
<Item Name="pmxPSGroundThermalConductivity">2.42303</Item>
<Item Name="pmxPSGroundDiffusivity">1.032256E-06</Item>
</Entry>

- <Type Name="pmxPSInsulationType">

- <Entry Name="Linde evacuated superinsulation" ID="{38DE8277-

EA64-44D7-A339-937A9647FC97}">
<Item Name="pmxPSInsulationThermalConductivity">0.0004</Item>
</Entry>

By default the file location is: %AllUsersProfile%\Application Data\Bryan Research &

Engineering Inc\ProMax2\Data

Warning: Always back-up your original Pipe Segment Data.xml file

before modifying

4
Creating Additional Personalized Stencils
Creating a Custom Stencil
1. From the file menu, choose Shapes and select New Stencil to have it added to
your current ProMax file.
2. Select the icons you wish to store in the new stencil and drag the grouping to the
new stencil.
3. Right click on the stencil heading and select Save As and choose the location
and name for the custom stencil.
4. Close the ProMax file.
5. Open Visio and select the Stencil1.vss file just created.
6. From the Visio menu, select save again to ensure a disconnect from ProMax and
close Visio.
7. You can now add this new stencil to any ProMax file and use the drawing
objects as needed. From the file menu, select Shapes, Open Stencil and browse
to the stored location of the stencil.
8. Simply drag your new objects to the drawing page and redefine.
9. Only the objects, streams, and number of stages inside columns will be retained.
10. All numbering will be original and automatic as determined by ProMax. No
previous labels will be used.

Exercise 5: Creating an Amine Loop Stencil

Open the file named Exercise 5 Amine Loops Stencil MDEA Unit in the unsolved
folder of the training files. Use this drawing to create a custom stencil for use in other
ProMax projects. When creating the stencil, the drawing is saved but no specifications
will be remembered.

5
Creating Personalized Watermarks
ProMax allows for customization of the watermark. You can remove the Bryan
Research & Engineering watermark and have no remaining background picture, or you
may add your own picture instead.

To remove or change the watermark, follow these steps:

1. Go to the Background page of the project, typically the last sheet tab at the
bottom of the Visio page.
2. Right click anywhere on the Background page and choose View, then Layer
Properties
3. De-selecting Visible and Print will disable the watermark, but allow it to later
be re-enabled through the same process.
4. If you wish to permanently delete the Bryan Research & Engineering watermark
from this project, select the Watermark layer, and click on the Remove button.
5. If you would like to add your own watermark to the page, any picture placed on the
page will be shown on all other pages. To add a picture, click on the Insert menu
item, then insert, picture, and from file, then browse to the picture you would
like inserted.
6. To change the transparency of the newly added picture, right click on the object,
select Format, then Picture. On the Image Control tab is an effect
Transparency.
7. This must be done for each project you wish to change the watermark on.
8. To apply a change for all newly created ProMax projects, a template file must be
changed in a similar manner. This template file is found by default in the folder
C:\Program Files\Bryan Research & Engineering Inc\ProMax2\Templates
o The template file is Project-A.vst for US customers.
o The template file is Project-A4.vst for those customers using the A4 size
paper.
o Once you have created the file you would like to use, save it as a .vst file and
replace the Project-A.vst or Project-A4.vst file in the Templates folder.
o Note: new upgrades and releases of ProMax will override these changes.
Please keep an additional copy of your modification for future use in a
separate location.

Exercise 6: Changing the ProMax Watermark

Following the instructions above, change the watermark of a blank project to one of the
images found in the Miscellaneous folder that was copied to your computer at the
beginning of the training course.

6
Property Stencils and Examples
The following property stencils are included with your installation of ProMax, however
are not loaded by default. These provide some extended capabilities of ProMax, and
can be loaded by following these steps:

1. In ProMax, select File then Shapes and Open Stencil

2. In the dialogue box that opens, browse to the Property Stencil.vss file. By
default this is located in the folder: C:\Program Files\Bryan Research &
Engineering Inc\ProMax2\AddOns\Visio Property Stencil\
3. Select the file and click Open

Note: in the same folder is also an MHT file. This file is a help file associated with the
property stencil.

There are several Property Calculator examples shipped within the ProMax Property
Stencil. In this collection, most of the objects function as is while the Solver/Specifier
Example requires the addition of a small amount of VBScript code. These examples are
as follows:

Single Line Property

Displays a single ProMax Property on PFD

Property Input
Allows input (when shape is selected) of editable ProMax properties
directly from PFD

Property Connector
The Property Connector shape is a visual representation of data
sharing between shapes. It displays no data itself, but transfers its
moniker to another shape. There is no VBScript required for the
Connector shape. It adds its property to a connected Property
Calculator grid, or the one allowed property for the other basic shape
types. The Connector property contains a partial moniker, called an
offset, selectable via the Object Tree. The remainder of the moniker
comes from the attached block or stream. A moved or copied
connector retains its offset moniker and when attached to a similar
ProMax object will retrieve the same property from the attached
object with no additional user interaction.

7
Property Calculator
This shape displays properties that are calculated from other ProMax
Objects. Unlike the other basic shapes, the user may add multiple
ProMax properties and local variables. Using VBScript, custom
calculations are made, displayed, and even returned to ProMax during
Solve (via ProMax Calculators). All example shapes (below) are
Property Calculators to which BR&E added VBScript and dropped
back to the Stencil for later use. These example shapes perform
calculations that are mostly unavailable in ProMax and serve as
VBScript examples. Refer to these example shapes and the project
file Property Stencil Demonstration - Simple Gas Plant.pmx when
customizing this basic Property Calculator shape.

Streams Cn+ GPM

This Property Calculator example displays a process streams Cn+
GPM. Dropping or double clicking this shape displays a Select
dialog for selection of the target process stream. The carbon number
cutoff (n) for this property is stored in the local constant called
intMinCAtoms. This cutoff is changed by pressing the Edit
Source button on the Select dialog and then editing the value from
the Property Calculator Edit dialog. Note: units are std gal / Mscf

Sum I/O Property

This Property Calculator example sums a given property for all inlet
or outlet streams. Select the target stream property of a stream of the
desired type (inlet or outlet) in the Edit Variable dialog. Combining a
new Sum I/O Property with a Property Connector that the moniker
offset selected and connects to the desired stream type (inlet or outlet)
produces the same effect.

API Vapor Relief Area

This Property Calculator example calculates the API Relief Valve
Area for a vapor stream. This should be used as an example only;
please use our stream analysis for Relief Valve sizing.

API Steam Relief Area

The steam-only (vent to atmosphere) version of API relief valve
sizing, utilizes the same inputs as above with the exception of
maximum backpressure. This should be used as an example only;
please use our stream analysis for Relief Valve sizing.

8
 Data Exchange
This Property Calculator example exchanges a ProMax property
between ProMax and an embedded Excel workbook in a bidirectional
manner. A new Data Exchange connected to a Property Connector
that has a defined moniker offset and is connected to a block or stream
preselects the property moniker in the Edit Variable dialog. The
OK button is still required to display the Select ProMax Excel
Workbook Range dialog. Selecting cells with the mouse updates the
input box on this dialog.

Solver/Specifier Example
This Property Calculator example is a shell that with appropriate
VBScript edits supplies a value to a script based ProMax Calculator
(Solver or Specifier).
1. Create a new ProMax calculator for the input variable you
want to control. You will enter the Measured Variables in the
Stencil dialog rather than on the calculator dialog.
2. In the Property Calculator Edit dialog, modify the moniker of
CalcSource to reference the target ProMax Calculator
Source.
3. Add Measured Variables to the grid that reference the required
properties; then press Edit Script Function.
4. Use the added measured variables to design the Specifier value
function, or the Solver residual error function and place this
formula in the VBScript in place of the number 1 next to the
comment Assign value to calculator.

Cn+GPM Solver Example

This Property Calculator/Connector example calculates a stream
Cn+GPM to drive a script based ProMax Solver. The Process stream
for the Cn+GPM calculation is selected by connecting the
unconnected end of the Property Connector to the target stream.

Cn+ Flow/Frac
This Property Calculator example displays the flow or fraction sum of
Cn+ compounds in a process stream. This has a similar behavior to
the Cn+GPM calculation but has a user selectable composition basis
accessible through the Edit dialog.

9
Flow Duplicator Example
This Property Calculator transfers a process streams composition and
sets the flow from one connected stream to the other. The Property
connector with the double arrow connects to the stream from which
the composition is desired. The other Property connector designates
the stream to be set. Solver priority, flow basis and flow specification
are set via the Edit dialog. Only when a valid destination stream is
connected can the flow specification be set (via the Edit dialog or
direct entry in the shape). Disconnection of the destination stream
resets the flow rate.

UA Wizard
This Property Calculator example offers the user the capability to
control heat exchanger performance. UA, minimum approach, LMTD
and %OD may be targeted by controlling outlet stream conditions or
unit duty. The tool queries the user for key decisions and
automatically sets up a Simple ProMax Calculator when connected to
a heat-integrated exchanger or separator.

Elemental Flow Example

This Property Calculator example sums the flow of a given element in
a process stream. The element is defined by symbol in variable
"TargetElement". A Companion element, assigned to variable
"CompanionElement", restricts the molecules included in the sum.
For Example, the organic carbon flow is calculated by setting the
target element to C and the companion element to H. Clearing
the companion element (or setting it to ) removes this restriction.

Copy Stream Conditions

This example transfers a process streams conditions from one
connected stream to the other. This differs from the Flow Duplicator
Example in that the flow spec is set from the source stream. The
destination stream must be completely empty before connecting to this
Property Calculator. This shape transfers molar enthalpy, pressure
and component mole fraction automatically while a simple ProMax
solver is used to set the destinations molar flow.

[Cn+] Solver
This example sums the flow or fraction of compounds containing n
or more carbon atoms in a process stream to drive a script based
ProMax Solver. The Property Connector defines the process stream to
use in the calculation. The predefined Simple solver is linked to the
shape via the dialog that appears on drop or double clicks.

10
 Pipeline Mach Example
Connect this example to a pipeline to display the maximum fluid
Mach number. If a user set flow exists on the inlet or outlet process
streams, a script based ProMax Solver is automatically setup to drive
the maximum fluid Mach number to the value defined in
TargetMach. Alternatively, a predefined script based ProMax
solver may be linked to this property solver using the menu that
appears after double clicking on the shape.

Flow Multiplier Example

This example transfers a process streams composition, temperature,
and pressure from one connected stream to the other. This stencil then
allows for the connected stream to have a multiple of the flow rate set
by the original stream. By default the multiple is 2, doubling the flow
rate of the original stream.

Orifice Plate
Hybrid of a Property calculator and a JT Valve

Membrane
The membrane tool in the ProMax Property Stencil is a block that
simulates an asynchronous vapor phase separation. This simplified
model operates irrespective of equipment geometry. The tool
provides the ability to perform a separation based on fixed total area,
or to solve for the area given desired separation constraints.
Permeability data (selectivity) is dependent on the polymer employed
and its thickness. Consult patent, literature or vendor references for
the most appropriate values.

11
Recycles/Solvers and Prioritization
Both recycles and solvers used in ProMax have an associated priority value. This value
determines the order in which ProMax attempts to solve any nested or dependent
recycles and solvers.
Recycles
o Each ProMax recycle, whether material or energy, is defined as a solver
based on its function.
o By default, each recycle is assigned a priority of 1 when placed on the
drawing page.
o The user must then take control of the proper prioritization for each
recycle to solve most efficiently.

User-defined Solvers
o Each solver defined by the user also has a priority.
o By default each user defined solver is assigned a value of 0 upon
creation.
o The user also has the ability to define the priority of these solvers to help
obtain the most efficient solution.

Troubleshooting
o The priority is determined by the highest value assigned; the higher the
numerical value, the higher the priority.
o ProMax looks only at relative values, therefore numbers can be skipped.
For example, all priorities on the first flowsheet can be numbered in the
400s, the second flowsheet in the 300s, etc
o It is usually best to solve the inner loop dependent solvers first and then
work your way out. This may not always be the case.
o A Grouping function is available to have a group of solvers evaluated
simultaneously since several solvers may have shared dependencies.

12
Exercise 7: Simple Example Demonstrating Prioritization
Concept
Open the project named Recycle and Solver Priority Example from the solved folder
to illustrate these principles.

This example is an actual working facility owned by Crosstex Energy. It consists of

two demethanizer plants, one common deethanizer with overhead treating, a
depropanizer, debutanizer and associated utilities. The simulation contains a total of 15
recycles and user defined solvers. The priority of each is critical to obtaining a
reasonable solution time.

13
Exercise 8: Prioritization of a Large Multi-Flowsheet Plant
Open Exercise 8 Prioritization of a Large Multi-Flowsheet Plant from the training
session files. Find a sensible order for the simulation to solve its calculators and
recycles. This plant contains a DEA Amine Unit, two Claus Trains, an MDEA tail gas
clean up unit and an incinerator. Depending on the priorities of the recycles and the
calculators included in this simulation, the solve time can range from many hours to
only a few minutes.

Additional Process Information

Flowsheet 1: DEA Flowsheet
The DEA unit removes hydrogen sulfide (H2S) and carbon dioxide (CO2) from
the Sour Gas inlet, creating a sweet gas.
The stripper then will clean the DEA of the absorbed H2S and CO2. The
overhead acid gas stream is then treated in the sulfur recover units.
Flowsheet 2: SRU-A Flowsheet
The sulfur recover units burn the acid gas with air, then pass the gas over
specialized catalysts to change as much H2S into sulfur as possible. This sulfur
is then removed from the process stream.
A calculator is included to adjust the Dry Basis Air stream flow rate until the
Tail Gas stream has a 2 mol H2S to 1 mol SO2 ratio; this provides the best
conversion.
Sulfur condensing on a catalyst bed leads to deactivation of the catalyst, thus an
additional calculator is included on stream 25. This calculator adjusts the
temperature so that the reactor outlet temperature stays 15C above the dew
point of the outlet stream.
Flowsheet 3: SRU-B Flowsheet
Similar to Flowsheet 2, this flowsheet includes a 2:1 ratio Tail Gas solver on the
Dry Basis Air stream, and a Dew Point solver on stream 13.
This flowsheet also includes the hydrogenation reactor. This reactor converts
any remaining sulfur back to hydrogen sulfide so the following MDEA unit can
remove it from the stream.
For this hydrogenation reactor to work correctly, the temperature and hydrogen
levels must be maintained.
A calculator has been included to adjust the fuel gas flow rate in stream 21 to
solve for a 2 mol% H2 content in the reactor outlet
Another calculator has been included to adjust the air flow rate in stream 25 to
achieve an outlet temperature from the reactor of 315C.
Flowsheet 4: MDEA Flowsheet
The outlet from the hydrogenation reactor is then cooled in a Quench Tower,
and fed to an amine absorber.
This absorber then removes the hydrogen sulfide from the Tail Gas before it is
sent to the incinerator.
The amine is then stripped of the hydrogen sulfide in the MDEA stripper, and
this off gas is then recycled back to the SRUs.

14
User Value Sets
A user value is typically a property defined by the user which is not available in
ProMax, but can also be a reference value, composition or property
A user value set can contain a single user value or multiple user values.
User values can be assigned a short moniker, and can be used in calculators or
displayed in property tables, and can be included in a ProMax Report.
The user value is defined using a simple specifier to relate properties or to set a
reference value.

Defining a User Value

1. To define a user value set, open the Project Viewer by double-clicking on any
stream or block from the flow sheet view, or through the ProMax drop down
menu or toolbar. Then right click on the User Value Sets item in the
navigation tree on the left side, and click "Add..."
2. In the User Value Set dialog, click the Add... button at the bottom to open the
User Value Selection dialog.
a. First specify the units. The units can be standard units already used by
the program, unrecognized units, or user defined units. User defined
units must be compatible with the program. Unrecognized units are for
display only, and are treated as dimensionless by the program.
b. Type in a descriptive name for the user value in the name field at the
bottom.
c. Be sure the "Associate with a New Specifier" checkbox is selected if you
wish for this value to be related to or calculated from other values.
d. Click the OK button to exit the dialog.
3. Bounds are optional. If an upper bound and/or lower bound are set and the
enforce bounds check box is selected, a warning is issued any time the value of
the parameter exceeds the specified bounds.
a. Example: A reboiler steam rate is set as a user value (units of kg/l), and
the parameter values are 0.08 (lower bound) and 0.2 (upper bound). If
the value of the steam rate falls to 0.07, a warning is issued stating that
the parameter is outside the specified bounds.
4. Right click on the blue Parameter field and select "Show Calculator" to open the
Simple Specifier dialog associated with the user value.
a. Add any independent variables to be used in defining the user value.
b. In the specified variable field, type in an equation to define the user
value, or a constant representing the user value.
c. Close the simple specifier dialog.

15
Displaying a User Value in a Property Table
User values can be displayed in a property table. Although it is not necessary to
specify a short moniker for the user value, it is much more convenient to use a
short descriptive name rather than the very long full moniker for the property.
To generate a short moniker, open the user value set dialog in the Project
Viewer and right-click the blue parameter field for the user value of interest.
Select "Add to Short Moniker List" from the pop-up menu.
In the short moniker dialog, type a short moniker in the field at the bottom and
click the Add/Reset Short Moniker button.
Drag a property table from the ProMax Streams stencils and place on the flow
sheet.
Double-click the property table to open the dialog, and in the lower left corner
of the dialog, click the Moniker radio button and leave the short moniker
check box selected. Available selections will include all short monikers for the
project. Select the short moniker you want displayed in the property table by
clicking on it and clicking the arrow button to transfer to the displayed
selections. Click OK to exit the property table dialog.

Modifying or Creating a Report for the User Value Set

To access the defined user values, open the Project Viewer and find the user
value set in the navigation tree.
Right click on a user value set to display the options Show, Delete, Rename, and
Report. Selecting Show is the same as double-clicking on the item to open it.

16
User Value Set Problems:
The following three exercises all reference the previously solved Exercise 8:
Prioritization of Large Multi-Flowsheet Plant

Exercise 9: Steam Rate Property User Value

A commonly used parameter in an amine unit is the steam rate, which might be referred
to as the kg of steam supplied to the stripper reboiler per liter of amine solution
circulated. Set up a User Value Set for the steam rate on the MDEA SCOT unit from
Exercise 8: Prioritization of a Multi-Flowsheet Plant.

1. Select the Amine Unit simulation with the reboiler being heated by utility steam.
2. To create a user value set, open the Project Viewer and right click on the User
Value Sets item in the navigation tree on the left side, and click "Add..."
3. In the User Value Set dialog, click the Add... button at the bottom to open the
User Value Selection dialog.
a. Click on User Defined Units and type "kg/l" in the units field.
b. Type "Steam Rate" in the name field at the bottom.
c. Be sure the "Associate with a New Specifier" checkbox is selected if
desired.
d. Click the OK button to exit the dialog.
4. Rename the user value set to Steam Rate be more descriptive
5. Right click on the blue parameter field and select "Show Calculator" to open the
simple specifier dialog associated with the Steam Rate user value set.
a. Add independent variables for the steam mass flow rate and the amine
standard liquid volumetric flow rate. Double-check that the amine flow
rate and the steam flow rate are on the same basis (i.e. both are a rate
per minute), then click OK to exit the property moniker dialog.
b. Type in the equation "SteamFlow/AmineFlow" for the specified value,
assuming your variables are named SteamFlow and AmineFlow.
c. Close the simple specifier dialog.
6. Open the Steam Rate user value set dialog again, right-click on the blue
parameter field and select "Add to Short Moniker List" to open the moniker
builder dialog.
7. Type "Steam_Rate" as the short moniker and click the Add/Reset Short
Moniker button.
8. Drag a property table from the ProMax Streams stencil and place on the flow
sheet.
9. Double-click the property table to open the dialog, and in the lower left corner
of the dialog, click the Moniker radio button and leave the short moniker
check box selected. Available selections will include all short monikers for the
project. Select the Steam_Rate moniker by clicking on it, then click the arrow
button to transfer to the Displayed Selections. Click OK to exit the property
table dialog.

17
Exercise 10: Tail Gas Ratio User Value
A parameter often used in a Claus Sulfur Recovery unit is the Tail-gas H2S to SO2
molar ratio, which is typically controlled to be as close to 2 as possible. Create this
Tail-gas H2S to SO2 Ratio User Value for both Claus trains and display the
parameter in a Property Table for the flowsheet from Exercise 8: Prioritization of a
Large Multi-Flowsheet Plant.

Exercise 11: Grains per 100 SCF User Value

A parameter sometimes used in an amine unit is the concentration of H2S in the treated
gas in units of grains per 100 SCF. A typical specification is 1/4 grain, which is the
equivalent of about 4 ppmv H2S. Create this H2S Concentration User Value on the
DEA unit of Exercise 8: Prioritization of a Large Multi-Flowsheet Plant and display the
value of the parameter in a Property Table.

18
Heat Exchanger Rating
Exercise 12: Crude Oil Shell & Tube Exchanger
The first objective is to define two hypothetical oil components and use the heat
exchanger rating utility within ProMax. Use the following information to create the
lube and crude oil components and define the feed streams. A drawn version of this
may be found in the training session files saved as Exercise 12 Crude Oil Shell &
Tube Exchanger.

Lube Oil Properties: Inlet Conditions:

Volume Average Boiling Pt 425C Temperature 230C
Temperature of Low T Viscosity 150C Pressure 2.75 bar
Low Temperature Viscosity 7.7cP Mass Flow 28,000 kg/hr
Temperature of High T Viscosity 260C
High Temperature Viscosity 1.4cP

Crude Oil Properties: Inlet Conditions:

Volume Average Boiling Pt 310C Temperature 150C
Pressure 2.75 bar
Mass Flow 130,000 kg/hr

Additional Process Information:

The composition of each feed will be pure Lube or Crude oil.
Assume a 0.3 bar pressure drop on each side of each exchanger.
The crude oil is split equally to E3 and E4.
Use the following temperature conditions: L1 = 225C, L2 = 215C, L3 =
207C and Lube Oil Out = 200C
Upon successful execution, define each exchanger based on the attached
exchanger specification sheet. You may use the Export and Import functions of
the rating utility to aid in this operation.

Crude Oil Out Crude Oil In

Mixer
3 Splitter 2

6 7

Lube Oil In L1 L2 L3 Lube Oil Out

E2 E3 E4
E1

19
20
Exercise 13: Rating a Multi-Sided Compact Heat Exchanger
A natural gas stream with the conditions and composition listed below is to be cooled to
-75C before being throttled to a lower pressure. Set up a complex exchanger which
uses the flashed vapor and liquid to cool the natural gas. Determine whether or not the
exchanger will perform based on the following ALPEMA datasheet. You must draw
this flowsheet.

Inlet Gas Conditions: Composition (mol %):

Temperature 25C Methane 85.0
Pressure 55 bar Ethane 5.0
Flow Rate 35,000 Nm3/h Propane 3.5
n-Butane 2.0
i-Pentane 1.0
n-Pentane 1.0
n-Hexane 0.5
Carbon Dioxide 2.0

Additional Process Information:

Throttle the gas to 42 bar.
The flash vapor side should reference the inlet gas stream and should exit 3C
cooler than stream Inlet Gas.
Determine the outlet temperature of the liquid required to balance the complex
exchanger duty.
Remember that your exchanger sides A, B and C may not match with the
sides A, B and C of the specification sheet on the following page. Also
note that the layers A, B and C do not necessarily correspond with the sides A,
B and C of the exchanger.

5 Flash Vapor

Inlet Gas 2 3 Flash

VLVE-100

7 Flash Liquids

XCHG-100

21
22
ProMax Calculator Methods
ProMax offers many options to help you arrive at your desired solution. These solvers
and specifiers range from very simple concepts to very complex and elaborate solution
methods. The primary options available are:
Simple solvers and specifiers
Using JScript in simple solvers to arrive at slightly more difficult specifications
Using JScript or VBScript in advanced solvers and advanced specifiers allowing
for much more complex equations and methods to solutions
Grouping simple solvers together.
Using the Excel calculator in advanced calculators

Use of JScript in Simple Solvers

Simple Solvers created in ProMax utilize a simple JScript code. Typically these
calculators are set up as a single function to solve for a single specification.
However, there is additional functionality available in the simple solver than is typically
used. The following examples take advantage of both the simplicity of the simple
solver and the added functionality of this JScript coding.
If-Then-Else statements can be used; however these occasionally will not work as
expected due to the tolerances that ProMax allows in its solutions. A better approach is
the Math.max function available if attempting to have a solution that meets two
different specifications.
Please refer to our Help menu regarding the full functionality of JScript.

23
Exercise 14: DEPG Acid Gas Removal with JScript Simple
Solver
Simulate an AGR Contactor used to remove both CO2 and H2S from the feed stream.
Create a single simple solver, using JScript functionality, to find the necessary DEPG
flow rate to assure always meeting both 5% CO2 and 40ppmv H2S in the sweet gas.
Assume a saturated inlet gas with the following composition:

Conditions: Composition Mole %

Temperature 38 C H2S 21
Pressure 66.5 bar CO2 9
Flow 11,500 Nm3/h C1 64.9
C2 5
Methyl Mercaptan 0.1

Additional Process Information

Assume the Lean DEPG stream is 97.2 mass% DEPG, and contains residual
H2S and CO2 each at 0.005 mass%; also assume the stream is 43 C
Questions:
Part 1
1. What is the necessary flow rate of the DEPG to meet the required
specifications?
2. Which specification is determining this?
Part 2
Now change the inlet composition to have 23 mol% H2S and 7 mol% CO2
1. What is the required flow rate of the DEPG to meet the required specifications?
2. Which specification is determining this?
Sweet Gas

1 Lean DEPG

2 AGR Tower

Dry Sour Gas Wet Sour Gas 7

Saturator

Water Saturant
Rich DEPG

24
Exercise 15: MDEA Sweetening with JScript Simple Solver
Simulate an MDEA sweetening tower to sweeten the water-saturated sour gas to 12
ppmv H2S. However, also ensure that the rich loading does not exceed 0.45 mol total
acid gas/mol amine.
Create a simple solver, using JScript functionality, to ensure that both specifications are
met, starting with the unsolved Exercise 15 Simple MDEA for Scripting Simple
Solver file in the training session files. This file is executed, but not at the optimized
conditions.
Conditions: Composition Mole %
Temperature 34 C H2S 0.5
Pressure 70 barg CO2 3
Flow 11000 Nm3/h C1 90
C2 5
C3 1
C4 0.5
Additional Process Information
The regenerator has a condenser temperature of 48C, and a reboiler steam rate
of 0.12 kg/l amine.
The rich flash operates at 5 barg, and the lean/rich exchanger heats the rich
amine entering the regenerator to 100C.
The amine is a 40 wt% solution
Questions
What flow rate is required to meet the specifications above?
What flow rate is required to meet these specifications if the MDEA mixture is
diluted over time to 36 wt%? Which constraint is controlling this flow rate?

25
Use of Advanced Calculators
advanced calculators are specifiers or solvers with multiple calculated and
measured variables
They offer extreme flexibility but are more complicated to create
Like their simple counterparts, calculations in advanced specifiers are
specification calculations and calculations in advanced solvers are objective
function calculations
Mathematically discontinuous functions are prone to convergence failure in the
solver
Two types of advanced calculators are availableScript- and Excel-based
Applications of advanced calculators
o Grouping functionality of multiple simple calculators into a single
calculators
o Consolidation of calculator codecan view all code at a single time
o More complicated mathematical expressionsnot limited to single line
expressions
o Can obtain additional ProMax data not available in simple calculators
(e.g., pure component properties)
o Used in solvers when there is a multivariable relationship rather than a
single variable relationship
Script type calculators allow both Jscript (used in simple calculators) and
VBScript by user selection
o Requires writing a subroutine in the selected language to specify
parameters or to evaluate solver objective functions
o Jscript is a case sensitive language while VBScript is case insensitive
o VBScript has similar syntax to VBA (Visual Basic for Applications)
used to write macros in Microsoft Office applications
o Complete documentation for both languages is available in the Help-
>ProMax Help->Scripting Reference menu item
Excel based advanced calculators
o Used when calculations are more naturally available in Excel
o Like exporting and importing, require an OLE embedded Excel
Workbook in the ProMax project
o Involves extra overhead relative to script calculators including OLE
Workbook and data transfer between two processes
o Should restrict use to cases where calculations need to be made in Excel

26
Creating an Advanced Calculator
1. Open the Project Viewer and right-click on calculator node in the navigation
tree.
2. Click on "Add..." in the pop-up menu to open the Calculator Specification
dialog.
3. Select Specifier or Solver from the Calculator Specification dialog.
4. Select Script or Excel from the Calculator Specification dialog.
5. Click OK to save your choices.

Accessing and Specifying the Advanced Calculator

To open the Advanced Specifier dialog or the Advanced Solver dialog, locate
the Specifier or Solver in the Project Viewer navigation tree and double-click on
the item, or right click on the item and select "Show" from the pop-up menu.
After accessing the Advanced Calculator, select variables from the Advanced
Solver or Advanced Specifier dialogs by clicking on the "Add..." buttons.
Click on the "Code Source..." button to open the Scripting Development
Environment dialog.
Select JScript or VBScript as the scripting language by clicking on your
selection at the top of the dialog.
Write the Advanced Solver or Specifier script:

Function Calculator(m,r) is executed by ProMaxs solver every time a

calculated variable (or residual error) associated with this calculator is required.

Variable m contains the measured variables and is accessed by m(NAME)

Where: NAME is a string containing the variable's Name. For example:

m("MyMeasuredVariable")

Variable "r" passes back the residuals or calculated variables and

is set by r(NAME) = ...

r.Ready(NAME) returns a Boolean that signifies which

Calculated Variable needs to be calculated.

27
Advanced Specifiers
Complex Mixed Refrigerant Plant Example
The following three exercises will show how to use advanced specifiers to control
various properties of a project. In this example, calculators are used to set the
temperature out of selected sides of the complex exchangers and the pressure for the
first two stages of compression in a 3 stage compressor.

This file can be found in your training session files as Exercise 16, 17, 18 Complex
Heat Exchangers with Mixed Refrigerant. The unsolved version is executed, however
does not include any of the Advanced Specifiers covered in the next several pages.

28
Exercise 16: XCHG-100 Hot End Approach Advanced Specifier

Create an Advanced Specifier to set the temperature of Stream 54 to 4C below the feed
stream 1-Feed Gas, and Stream 11 and Stream 4 both 2C below the feed stream,
which has a known temperature. The use of an Advanced Specifier allows for a single
calculator instead of 3 different Simple Specifiers. Please refer to page 28 for the
flowsheet diagram.
To view the Advanced Specifier dialog, open the Project Viewer and click on
the Calculators node in the Navigation Tree to the left. Then double-click on
"XCHG-100 Hot End Approach Advanced Specifier".
This Specifier uses the following Variables:

Calculated Variable Measured Variable Function*

THRef TIn Stream 54 is 4C Below the
(Stream 54 (1-Feed Gas Feed Gas Temperature
Temperature) Temperature)
THColumn TIn Stream 11 is 2C Below the
(Stream 11 (1-Feed Gas Feed Gas Temperature
Temperature) Temperature)
THFlash TIn Stream 4 is 2C Below the
(Stream 4 Temperature) (1-Feed Gas Feed Gas Temperature
Temperature)

Variables can be added using the Moniker Tree or from pre-defined Short
Moniker variables.
For this example, the temperatures of streams 54, 11 and 4 should all be added
as Calculated Variables.
Each of these Calculated Variables should then have an Associated Measured
Variable assigned as the temperature of the inlet stream (1-Feed Gas).
In the Advanced Specifier dialog, click the "Code Source..." button to view the
Scripting Development Environment dialog. This code sets the temperatures of
the three streams relative to the 1-Feed Gas temperature.

29
Exercise 17: XCHG-101 Advanced Specifier

Referring to the Complex Mixed Refrigerant Plant Example on page 28, create an
Advanced Specifier to

Set the temperature in Stream 56 exiting the complex exchanger XCHG-

101 (Side A outlet) equal to the known temperature of Stream 52 (Side C
outlet).
Set the pressure of Stream 58 out of the exchanger (Side B outlet) equal
to the known pressure of Stream 54 (compressor CMPR-101 suction).
Setting this pressure will determine the temperature of Stream 58 (Side B
outlet)

Exercise 18: InterStage Pressure Advanced Specifier

Referring to the Complex Mixed Refrigerant Plant Example on page 28, create an
Advanced Specifier to

Set the outlet pressures for the 1st and 2nd stages of compression such that
the compression ratios for each stage are approximately equal.
Use the equations
o 1st Stage Outlet Pressure = Inlet Pressure * (Discharge Pressure /
Inlet Pressure) ^ (1/3)
o 2nd Stage Outlet Pressure = Inlet Pressure * (Discharge Pressure /
Inlet Pressure) ^ (2/3)
Inlet Pressure = Stream 54
Discharge Pressure = Stream 46
1st Stage Outlet = Stream 42
2nd Stage Outlet = Stream 44

30
Advanced Solvers
Exercise 19: Sulfur Hydrogenation Reactor Advanced Solver
The Simple Sulfur Hydrogenation Reactor example illustrates how to model a
Hydrogenation or "TGCU" Reactor and the associated Reducing Gas Generator or
"RGG" Reactor. An unsolved version can be found in the training session files as
Exercise 19 Sulfur Hydrogenation Reactor.
Air Feed
Bone Dry Air

Saturator Air Blower

2 From Claus Beds
Saturant (Water)
Q-1

Fuel 5 3
MIX-101
MIX-100 Reducing Gas Burner

From Claus Beds Stream:

Inlet Conditions: Composition Mol %
Temperature 140C H2 0.575
Pressure 0.6 barg N2 39.2
Flowrate: 100 kmol/h CO 0.005 Hydrolyzing Bed
CO2 35.5 Outlet
H2S 0.48
SO2 0.24
H2O 24.0

Simulation Discussion
The Bone Dry Air stream is saturated to 70% in block Saturator then mixed
with the Fuel gas before being fed to the Reducing Gas Burner. Use 100%
Methane as the Fuel gas in this example.
The Reducing Gas Burner effluent is mixed with the tail gas "From Claus Beds"
before being fed to the Hydrogenation Reactor.
The Hydrogenation Reactor converts all sulfur species to H2S before being fed
to the Tail Gas Cleanup Unit (TGCU). This is an adiabatic reactor Type "Gibbs
Minimization" with Gibbs Set Sulfur Hydrogenation.
Reducing gas is required to convert all sulfur species to H2S. This reducing gas
can be "pure" hydrogen or can be provided by a Reducing Gas Generator
(RGG). The RGG provides H2 and CO by burning fuel gas, and is modeled as an
adiabatic reactor Type "Gibbs Minimization" with Gibbs Set "Burner.
Excess H2 should be present in the Hydrogenation Reactor effluent (about 1%)
to assure that all sulfur species have been converted to H2S.
The Hydrogenation Reactor outlet temperature should be maintained at 260C -
370C by adjusting the amount of Fuel gas fed to the RGG.
The Advanced Solver "Hydrolyzing Bed Solver" simultaneously feeds enough
air to the RGG to achieve 1% H in the Hydrogenation Reactor effluent and
2

enough Fuel gas to the RGG to achieve a Hydrogenation Reactor outlet

temperature of 370C.

31
 Following is the Advanced Solver dialog:

Click the "Code Source..." button to view the VBscript for the Solver.

32
Exercise 20: Crude Oil Exchanger Advanced Solver
Using the previously solved Exercise 12, define an advanced calculator that will
automatically determine the exchanger performance such that you have an excess of 5%
surface area at the converged conditions.
The exchanger percent over design will be your measured variable within the
solver.
You will have four calculated variables that represent the four lube oil outlet
temperatures from each exchanger.
The code source should be written to calculate the lube oil outlet temperature
from each exchanger that results in an exchanger with 5% over design.

33
Advanced Calculator Using Excel
Requires OLE embedding an Excel workbook in the ProMax projectability to
add an Excel calculator is disabled without the workbook
Pertinent worksheets in separate workbooks must be copied to a ProMax OLE
embedded workbook
Variables are selected in ProMax just like with script based calculators
Must map all variables to ranges in Excel for exporting and importing
Calculations are performed by the Excel engine
All data must be transferred across process boundary which can be relatively
slow

34
Exercise 21: Example Problem with Excel Calculator
Use an advanced calculator to adjust either the duty or temperature change across the
exchanger so that the UA ProMax calculates matches the UA calculations from an
existing Excel worksheet.

An unsolved version of both the ProMax and Excel files are available as Exercise 21
Double Pipe Exchanger using Advanced Solver in Excel. The Excel sheet performs
heat transfer calculations based on the Sieder-Tate equation. This equation estimates
the Nusselt number as:

0.14
1 b
N Nu = 0.023N 0. 8
N 3
w
Re Pr

Cp Dv hD
N Pr = ; N Re = ; N Nu =
k k

The Excel workbook will calculate the clean and service overall heat transfer
coefficients based on tube outside area and also calculate the UA product.
The purpose of the advanced solver in ProMax is to drive the UA product
calculated by ProMax equal to that calculated in the Excel workbook from the
heat transfer coefficient calculation.
All properties of the inlet and outlets that are required to evaluate the heat
transfer coefficients must be made measured variables and exported to Excel.
These include the temperatures, mass heat capacities, mass densities, viscosities,
and thermal conductivities.
Additionally the mass flow rates of each fluid must also be selected as measured
variables for export to Excel. The calculations in the Excel workbook require
the viscosities in kg/(ms).

A double pipe heat exchanger is available to heat 4455 kg/hr of cold benzene at 27C.
A stream of 2870 kg/hr of toluene at 70C is available for this purpose. The heat
exchanger has the following characteristics:

Property Value
Inside pipe ID 3.5 cm
Inside pipe OD 4.25 cm
Outside pipe ID 5.25 cm
Tube length 33.5 m
Tube thermal conductivity 59 W/(mC)

Benzene will be placed in the tube and toluene in the annulus. Use a fouling resistance
of 0.00018 Cm2/W on both sides.

If the above heat exchanger is selected for this service, what will be the discharge
temperatures for both the benzene and the toluene?

35
Advanced Column Configurations
Column Set-up
ProMax allows almost any column configuration to be created. Some of the primary
options available are:
Multiple Tower Types
o Columns can be configured as liquid-liquid, vapor-liquid or vapor-light
liquid-heavy liquid
o Equilibrium, TSweet Kinetics, TSweet Alternate Stripper, Polar Liquid
and Non-Polar Liquid tower types are available to accurately solve the
column
Connected Condensers and Reboilers
o For ProMax to recognize a condenser or reboiler as part of the column,
these must be associated in the Project Viewer, Process Data tab at
the bottom
o Associated condensers and reboilers do not require a recycle block for
the returning streams. These blocks, once associated, are actually
considered an additional stage to the tower. Thus any stream exiting the
tower and entering either the condenser or reboiler is treated as a pump-
around stream.
o These associated blocks will solve simultaneously with the column, and
any specifications for the additions can be made inside the main column.
Reboiler Options
o There are many variations of reboilers that can be simulated in ProMax.
These include both bottoms reboilers and side reboilers
o Thermosyphons, forced flow and kettle reboilers are available
o Side reboilers can include same stage returns, thermosyphon types,
forced flow types and even direct energy injection to the stage
Connected Side Strippers
o The specifications for these side columns can be made in the main
column
o All connected columns are executed simultaneously, and no recycles are
necessary for streams returning to the main column from an attachment.
Vapor and Liquid Draws
o By default, the draw off the tray is a light liquid
o Right-click on the tray in the Project Viewer, Connections tab to
change this default to either vapor, or heavy liquid (available only in a
VLLE tower).
Pump-around Loops
o Can include pumps and heat exchangers. Splitters can also be used, but
will require an additional pump-around estimate as a specification in the
tower.
o Specification can be made in the main tower, or in the heat exchangers
36
Column Execution and Convergence
While ProMax will allow almost any column configuration, occasionally these
configurations or the specifications set can be difficult to converge. Below are some
hints and steps to take to help these towers converge.

Column Fails to Execute

These are some steps to take if the column does not attempt to solve when the execute
button is pressed.
Specify Column Pressure
Check the stage data, summary grouping to make certain that the top and bottom
stage pressures are set, or that the "Pressure Change" parameter is specified.
Check Degrees of Freedom
Check the specifications tab to make certain there are 0 degrees of freedom. Add
specifications if necessary.
Confirm No Conflicting Specifications
This condition should be noted in the message log as an over-specification. An
example of conflicting specifications would be setting both boil-up ratio and
reboiler heat duty.
Check Condenser and Reboiler
A pressure drop should be specified in the reboiler and in the condenser, if
present. Also verify that energy streams are attached to the condenser and/or
reboiler.
Fully Specify all Pump-around Blocks
If the distillation column has a pump-around with a heat exchanger, pump or
other block, check that the pressure drop and any required specifications have
been made. Also check that an energy stream is attached to the heat exchanger if
it is single sided and to any pumps or compressors.
Add Required Pump-around Estimates
Be sure required estimates have been made, especially if the column has a
pump-around or side column. Duty or flow ratio estimates might be required.
Designate Condensers and Reboilers
If a condenser or reboiler is added to a column, it must be specified in the
column process data tab.

37
Column Fails to Converge
Check all Inlet Streams
First and foremost check each of your column feed streams. If these are not at
the expected conditions, then the column is more likely to fail.
Check Specifications
Confirm that the specifications do not imply an impossible separation.
Delete Specification Tolerances
If a tolerance is set, delete the value. In general, setting the specification
tolerance is discouraged, as the program will automatically choose an optimal
tolerance.
Try Easier Specifications
The ratio specifications automatically created by ProMax are natural variables
for the solver. These specifications will be easiest for ProMax to solve, and may
help obtain an initial column profile, allowing you to then enable a more
difficult specification (such as component compositions, TVP, or temperatures).
Confirm Vapor and Liquid on All Stages
Vapor and liquid must be present on each stage of the distillation column. If the
column does not have a condenser or reboiler, confirm that a feed containing
some liquid or vapor, respectively, exists on the top or bottom stage.
Change Enthalpy Model
This option is found in the column Convergence tab; choices are Boston-Britt or
Composition-Dependent. The default Boston-Britt should be used when there
are no convergence problems.
o Composition-Dependent is a unique enthalpy model and is useful for
unstable or difficult-to-converge columns (e.g. ionic columns, especially
amine strippers, or columns with extremely wide or narrow boiling point
differences between the components).
o The Composition-Dependent enthalpy model can be prohibitively slow
for a large number of components in a non-electrolytic environment. If
the column does not converge and oscillates within the first 50 iterations,
stop execution and check the validity of input data, especially
specifications.
Change Inner Loop Model
This option is also found in the column convergence tab; choices are Boston-
Sullivan or Boston-Sullivan Non-ideal. Boston-Sullivan is the default and
should be used when there are no convergence problems.
o Boston-Sullivan Non-ideal is useful for unstable or difficult-to-converge
columns (e.g. highly-loaded amine absorbers, absorbers where the amine
becomes the limiting reagent and strippers operating near minimum
reflux).
o The Non-ideal model should be used in combination with the
Composition-Dependent enthalpy model. This model can be
prohibitively slow for a large number of components in a non-
electrolytic environment.
38
 Add Initial Estimates
Add initial estimates, especially for more "difficult" specifications such as
component flows or draw temperatures. Reflux ratio and boil-up ratio estimates
are often helpful, as are flow rate estimates for side draws.
Change Column Type
The polar liquid column type can aid convergence in columns which have a non-
polar vapor phase in contact with a polar liquid phase (e.g. methanol-protected
cold process).
Use K Damping
Try changing the K damping parameter in the column convergence tab.
o Although some damping is performed internally in the column
calculations, specifying a K damping parameter can be beneficial. The
value for the K damping should be non-negative integers up to about 10
(using too high of a value can lead to erroneous convergence).
o Increasing the K damping can be useful if the outer loop error oscillates
or when the error For staged column X the inner loop calculation failed
due to an invalid stage temperature calculation.
Enable/Disable Boston-Sullivan Kb
Try using Boston-Sullivan Kb found in the convergence tab; or, if Boston-
Sullivan Kb is enabled, clear the checkbox to disable. This parameter can aid
convergence for very wide or very narrow boiling mixtures.
Increase Maximum Iterations
If the column appears to be converging, but exceeds the maximum iterations,
this value can be increased in the solver grouping of the convergence tab.
Monitor Specifications and Variables
Monitor the specifications and variables in the tables on the specifications tab,
and compare the calculated value to the specified target value. For example, if
the reflux ratio is set to 1, the column fails, and the calculated value is 0.1, there
is likely not enough liquid flow at the top of the column.
Modify Variable Estimates and Bounds
The column provides an estimate for variables if an estimate is not provided by
the user. The Target values for these variables can be changed on either the
specifications tab or convergence tab, variables grouping. Lower and upper
bounds can also be specified.
Add a Recycle to the Pump-around Loop
If the column has a pump-around loop and fails to converge due to errors in the
pump-around blocks or the loop itself, or if the column calculations are
exceedingly slow, consider adding a recycle block to the pump-around loop.
When the recycle is added to the loop, the pump-around effectively becomes a
"draw". The draw rate is still specified in the column Specifications tab, but no
pump-around estimates are required for exchangers or pumps in the loop.

39
Exercise 22: Demonstration of Reboiler Options, Advanced
Column
ProMax offers many options to model various reboiler types. The flexibility of ProMax
allows for many different choices of both bottom reboilers, including Kettle and
Thermosyphon types, and side reboilers. These options will allow your simulation to
best match your operating conditions. Some of the possible configurations are
demonstrated below.

Bottom Reboiler Options:

Boiling Shell Kettle: In this case, a selection has been made to calculate the
heat transfer details based on pool boiling for the shell
side of the default kettle reboiler options.
Thermosyphon with Recycle: A thermosyphon reboiler can be modeled with a
specified flow rate through the exchanger if a recycle
is included.
Thermosyphon without Recycle: No recycle is needed if the split to the reboiler is done
through a fractional basis.
Induced Flow: This models a full flow reboiler with partial liquid
return to the column.

40
Side Reboiler Options:

All Liquid to Exchanger: Duty may be directly to a stage of a distillation columns by

simply attaching an energy stream.
Same Stage Return: The same effect is obtained by drawing a liquid stream from
the column and returning to the same stage after having
passed through a separate heat exchanger.
Thermosyphon: When removing material from one stage and returning to
another stage you only need to specify the amount of the
draw. No recycle is required.
Forced Flow: Additional equipment may also be modeled in the side
reboiler pump-around loop. The type of equipment and how
it is specified will determine if the column needs more
information to solve.

41
Exercise 23: Sour Water Stripper with Pump-around and
Thermosyphon Reboiler, Advanced Column
Simulate a sour water stripper used to clean the ammonia and hydrogen sulfide from the
feed stream. An unsolved version may be found in the training session files as
Exercise 23 Advanced Column Example - Sour Water Stripper. Assume the
following feed composition:

Conditions: Composition Mole %

Temperature 40 C NH3 0.5
Pressure 5 bar H2S 0.5
Flow 750 lpm Water 99

Additional Process Information

The cross exchanger heats the feed entering the tower to 80 C
The Pump-around cooler can cool the pump-around to 60 C
The steam flow rate is 0.17 kg steam / liter sour feed water
The reboiler uses 4.4 bar steam to vaporize 15% of the return stream
The overhead should be at 2 bar, and the temperature should not get below 82 C
to minimize ammonium salt formation; the temperature should otherwise be
minimized to reduce water loss
In some cases a flow ratio estimate of approximately 10 can help convergence

42
Exercise 24: Glycol Unit with Attached Stahl Column,
Advanced Column
Add an attached column to the regenerator of the following glycol unit to enhance the
stripping of water from the glycol. This file is saved in the training session files as
Exercise 24 Advanced Column Example Stahl Column; the exercise file is a
solved, working glycol unit, but with a less effective regenerator design than the
following.

Additional Process Information:

Use 4 Nm3/h of dry gas as the stripping gas added to the Stahl Column.
Assume 2 ideal stages for the Stahl Column

Questions:
1. How does the new dry gas water content compare with the original case?
2. How does the lean glycol composition compare with the original case?
3. How do your BTEX emissions in the water gas compare with the original case?

43
Exercise 25: Stabilizer with Heavy Liquid Draw and Side
Reboiler, Advanced Column
Simulate the following stabilizer column based on the information provided. The
simulation can be found in the training session files saved as Exercise 25 Advanced
Column Example Stabilizer with Heavy Liquid Draw.
Feed Conditions: Composition (mol%):
Temperature: 50C Methane 3 Heptane 4
Pressure: 15 bar Ethane 7 Octane 4
Flow rate: 12,500 lpm Propane 20 Nonane 4
i-Butane 6 Decane 3
n-Butane 7 C11 3
i-Pentane 4 C12 3
n-Pentane 3 C13 2
Cyclohexane 5 C14 2
H2O 6 C15 10
Hexane 4

Additional Process Information

The column has 10 ideal stages
The feed is a three phase stream. Please configure the column to accommodate
three phases and include a process draw from stage 2 to remove the water phase.
Add a side reboiler that supplies 4.2x107 kJ/hr of energy to heat the light liquid
drawn from stage 7 and returned to stage 8. The draw rate approaches a total
draw from the stage.
The reboiler should provide enough heat to obtain a temperature of 120C.
Questions:
1. How many liters per minute of water are removed from stage 2?
2. How many liters per minute of condensate are produced?
3. What percent water recovery is achieved with the draw?
4

Three Phase Feed 1

2 9
8
3

4 Stabilizer

6 7

3 8

XCHG-100 9

10 1
K-100
Q-1
2
5

44
Reactors
General Review of Chemical Reactions

For reaction of form:

aA + bB
cC + dD
the rates of reaction of each species are related by:
b c d
rB = rA , rC = rA , rD = rA
a a a
Rates are usually expressed in terms of moles per time per volume
Heterogeneous catalytic reaction rates are frequently expressed in mole per time
per mass of catalyst
If above reaction is experimentally found to have the following rate expression:
rA = kcC A1 C B 2 CC 3

the reaction is said to be of order 1 with respect to component A, order 2 with

respect to B, and order 3 with respect to C
Overall order of the reaction is
= 1 + 2 + 3
Order of a reaction must be determined experimentally, not from stoichiometry
For liquid phase reactions, the bases for rate expressions are usually
concentration (molarity or molality), mole or mass fractions, or activities. For
gas phase reactions, the rate expression bases are usually partial pressure,
fugacity or activity.
Reactions are usually algebraically stated as
v A A + v B B + vC C + v D D + K + v N N = 0

In the above convention, the stoichiometric numbers vi are negative for reactants
and positive for products
For reversible reaction in the liquid phase
2A
R + S

with a net rate for component A based on concentration given by:

rA = k cf C A2 k cr C R C S

at thermodynamic equilibrium, rA = 0, so the equilibrium constant is given by

k cf CRCS
Kc = =
k cr C A2

45
 For gas phase reactions with a rate expression in terms of partial pressures:
rA = k cf p A2 k cr p R p S

the equilibrium constant based on pressure would be

k pf pR pS
Kp = =
k pr p A2

Combined order of forward and reverse directions must be consistent with

orders of the thermodynamic equilibrium constant of reaction
Equilibrium constant can be calculated from thermodynamics using Gibbs free
energies of formation if not specified
Criterion for thermodynamic equilibrium of a reacting system based on rate of
change for Gibbs free energy being zero:

v i i =0

with chemical potentials defined as:

i = Gi = Gio + RT ln a i

and the activity defined as a i = fi / f i o . When substituted into the equilibrium

requirement,

v G i i
o
+ RT ln a ivi = 0

or
vi Gio
= exp G
o
K = a = exp
vi
RT
i RT

The above equation relates the equilibrium constant K and activities of
components in the reacting mixture to the G io for each pure component and
defines the term G o known as the standard Gibbs free energy change of the
reaction. For a given standard state (which can be different for each component
in the system), the Gibbs free energy change and consequently the equilibrium
constant K are solely a function of temperature.
For gas phase reactions, the standard state is usually the ideal gas state at unit
pressure (1 atm, 1 bar, 1 psia, 1 Pa, etc.) so f i o = 1 (atm, bar, psia, Pa, etc.) and
the equilibrium constant is expressed:
K = fi vi

This requires the fugacities fi to be in the same pressure units as the unit
pressure basis. Further, the G io used to calculate the equilibrium constant must
also be at the same unit pressure. If the reacting system is assumed to be an
ideal gas,
K = p ivi

Liquid phase reactions usually use a different reference state so the general
relationship using activities must generally be employed

46
Reaction Sets
Provides a grouping of reactions that will be used in a non-Gibbs free energy
minimization reactor
Contains one or more consistent reactions
Reactors with simultaneous or consecutive reactions will use reaction sets with
more than one reaction
Reactions in a reaction set must be consistent with respect to type of reaction
and thermodynamics
Sets are created at the project level and are available for use in any environment
Reaction sets must be added to an environment
An individual reaction may be shared among multiple reaction sets
Reactions within a set may be made active or inactive
A reaction set is selected at the reactor level and may be customized in each
reactor
Reaction sets are created by right clicking the Reaction Sets node in the ProMax
Project Viewer and selecting the Add menu item

General Reaction Information

Must provide all reactants and products in an individual reaction
Stoichiometry of a balanced reaction must be provided using negative
coefficients for reactants and positive coefficients for products
A stoichiometric coefficient of zero can be used for inerts that may be needed in
kinetic rate expressions
Orders for kinetic and equilibrium reactions are required and ProMax requires
thermodynamic consistency

Equilibrium Reactions
Used with reactions that occur quickly or attain thermodynamic equilibrium
Unlike Gibbs Minimization reactions, equilibrium reactions are restricted to
stoichiometry defined by the reaction set
User supplied thermodynamic equilibrium expression of the form:
B
ln K = A + + C ln T + DT + ET 2
T
Alternatively, equilibrium constant can be calculated internally from reaction
standard Gibbs free energy change:
G o
K = a ivi = exp

RT

47
 where vi are the stoichiometric numbers of each respective species. The
standard Gibbs free energy change for a reaction is calculated by:
G o = v i Gio

Will provide same results as Gibbs minimization reactors if same components

are considered and the equilibrium constant is obtained from Gibbs free energies
rather than user specification

Conversion Reactions
Allows modeling where the conversion of a base component is stated as a user
supplied quadratic function of temperature
Base component must be selected
The Priority is used with multiple conversion reactions in a setestablishes
rank of reaction calculation

Kinetic Reactions
Require user specification of reaction rate constant equations through Arrhenius
type expressions:
E
k = koT n exp a
RT
For bidirectional reactions, rates in both forward and reverse directions can be
specified or only a single direction can be specified with the other direction
calculated from equilibrium requirement:
kf
K=
kr
Overall reaction rate is determined from the reaction orders of the individual
components, the forward and reverse reaction rates, and the adsorption term
using one of the following equations:
N N
k f C j f , j kr C j r , j

j =1 j =1
r=
AR
N 1 N
k f C j f , j C j r , j
K j =1
=
j =1

AR
N N

kr K C j f , j C j r , j
=
j =1 j =1

AR

where C j is the concentration of the jth component in the user selected basis,
f , j and r , j are the order for the jth component in the forward and reverse

48
 directions, respectively, and AR is the adsorption resistance which models the
diffusion in and out of the pores of the catalyst. The k f and k r are calculated
from the Arrhenius expression provided by the user. The adsorption resistance
given by the general expression:
n
N
AR = 1 + K m C j m , j



m j =1
where m, j is the order for the jth component in the mth adsorption term, and K m
is the adsorption constant given also by an Arrhenius expression:
E
K m = ko exp a
RT
The adsorption resistance is normally unity for non-heterogeneous catalysis
reactions.
Flexibility in concentration units for rate expressions and reaction orders
Reactions occurring on a heterogeneous catalytic surface are usually based on
mass of catalyst and require specification of catalyst particle density. Particle
density and bulk density of the catalyst are related by:
b
p =
1
with representing the void fraction of the catalyst bed
As with equilibrium reactions, the equilibrium constant expression can be
obtained from user specification as a function of temperature or from its
thermodynamic definition using the standard Gibbs free energy change of the
reaction

Exercise 26: Defining a Simple Reaction Set

Create a reaction set in ProMax that can be used to model the first part of a steam-
methane reforming reaction. The reaction will be considered equilibrium, and has the
form:

Reaction: CH4 + H2O 3H2 + CO

Additional Information:

Use methane as the conversion base

Use Keq from Gibbs.
Remember to use negative coefficients for the reactants and positive coefficients
for the product to balance the reaction
Use an approach temperature of 0C

49
Reactor Blocks in ProMax
Types of reactors available in ProMax
o Gibbs minimization
o Equilibrium
o Conversion
o Stirred Tank
o Plug flow
All allow adiabatic and non-adiabatic calculation
Tight integration into heat exchanger rating package
Reaction usually occurs in a single phase but multi-phase reactions can be
modeled
All except Gibbs minimization require a single reaction set to be selected
Reaction set must be placed in environment before available in reactor
Use single sided reactor for adiabatic or duty specified units
Use cross reactor when both a reactor and heat exchanger calculation is required
to model coolant or heating mediumperformance of coolant or heating
medium in exchanger can be modeled by specification of overall heat transfer
coefficient
Use program help to obtain more information and see examples distributed with
program

50
Gibbs Minimization Reactors
Solves for thermodynamic equilibrium by minimizing the Gibbs free energy of
the system
Adiabatic, duty specified, or temperature specified calculation
Usually does not utilize reaction setssimply place a reactor on the PFD and
select the type to be Gibbs Minimization
Only considers consumption and production of components selected by the user
Environment must contain all desired reactants and productsthose missing
will not be considered
Several Gibbs sets are available in ProMax which preselect the reactants and
products as well as constraints
The General Gibbs set allows all components in the environment to reactlist
usually must be limited to desired reactants and products
Allows for constraints to be applied to the minimization calculation
Number of constrains is limited by the number of reactants and products
Several predefined constraints are available in ProMax which are used in burner
and sulfur plant modeling
Linear constraints are most general and allow the amount of a specified
component in the effluent to be a linear function of the inlet

51
Exercise 27: Incinerator/Fired-Boiler, Gibbs Minimization Reactor

In this example, fuel gas and air are mixed, preheated, and fed to a burner to generate
9,000 kg/hr of 4.4 bar saturated steam. This file can be found in the training session
files as Exercise 27 Combustor in Gibbs Minimization Reactor.

Fuel Gas Conditions: Air Feed Conditions:

Temperature: 21C Temperature: 21 C
Pressure: 3 bar Pressure: 0 barg
Flow rate: 600 Nm3/h Composition: 77.5 mol% Nitrogen
Composition: 100% Methane 21 mol% Oxygen
1.5 mol% Water
Additional Process Information:
Add a specifier on the molar flow of the air feed to assure that 4%
stoichiometric excess oxygen is available for combustion.
Boiler feed water is 100 % Water and is supplied at 26 C and 4.4 bar, at 9,000
kg/hr.
The fuel mixture leaves the preheater at 205 C. The burner is a Gibbs
Minimization Reactor and all components participate in the combustion.
Additional combustion products are CO2, CO, NO, and NO2.
Add a solver which adjusts Fuel Gas rate to maintain a stack outlet temperature
of 600 C.

Air Q-1

REAC-100
BFW 50 # Steam

2 4 XCHG-100

MIX-101 XCHG-101
5

Fuel

Questions:
1. What is the Fuel Gas rate in Nm3/h required to generate the required amount of
steam?
2. How many moles/hr of oxygen are required to combust the fuel gas?
3. What is the temperature of exhaust gas leaving the preheater?
4. Basing off of the Gross Ideal Gas Heating Value, what is the steam cost per day
to generate this steam? Assume energy costs are 3 pence/kWh or 5 Euro cents /
kWh.

52
Equilibrium Reactor Blocks in ProMax
Uses reaction sets with equilibrium reactions enabled and optionally specified
temperature dependent equilibrium constants
Equilibrium constants calculated from Gibbs free energy change if not specified
Adiabatic, duty specified, or temperature specified modeling
Use single sided type reactor for adiabatic or duty specified units
Use cross reactor when both a reactor and heat exchanger calculation is required
to model coolant or heating medium
Can provide same results as Gibbs minimization reactor depending on how
reaction set is specified

53
Exercise 28: Steam Methane Reforming (SMR), Equilibrium Reactor

SMR is the predominant procedure for producing hydrogen. In this exercise we will
finish defining the reaction set for this important reaction, and then model a pair of
equilibrium reactors based on this reaction set.

Part I: Defining the Reaction Set

Expanding on Exercise 26 from page 49, create a reaction set in ProMax that can be
used to model the following steam-methane reforming reactions.

Reactions: 1. CH4 + H2O 3H2 + CO

2. CO + H2O CO2 + H2

For Reaction 1: Use methane as the conversion base, and use Keq from Gibbs.
For Reaction 2: Use carbon monoxide as the conversion base, and use Keq from
Gibbs
Assume a 0C approach for both reactors.

Part II: Applying the Reaction Set

Model an equilibrium reactor in which the reactions occurs as the reaction set was
defined above, and an identical unit in which the approach for the steam-methane
reaction has a 25 C approach temperature.

Inlet stream conditions are:

Conditions: Composition Mole %

Temperature 365 C H2O 85.0746
Pressure 15 bar CH4 14.9254
Flow 5,000 kmol/h

Additional Process Information

The outlet of the reactor has a temperature of 800 C and pressure of 12.3 bar.

Q-1

Approach

Approach to Equilibrium Reactor

Inlet

SPLT-100 Q-2

4 No Approach

Equilibrium Reactor w/out Approach

54
Exercise 29: COS Hydrolysis in an Equilibrium Reactor

Carbonyl sulfide (COS) is a naturally occurring component of natural gas and liquefied
petroleum gas (LPG). COS will hydrolyze (react with water) to form carbon dioxide
and hydrogen sulfide according to the reaction

(1) COS + H2O = H2S + CO2

COS may also produce carbon disulfide by the reaction:

(2) CS2 + H2O = COS + H2S

Calculate the equilibrium composition of the following feed at 20 C using an

equilibrium reactor operating isothermally with the equilibrium constant Keq
calculated from Gibbs.

Inlet Feed Conditions:

Conditions: Composition Mole %

Temperature 20 C CH4 93.9
Pressure 21 bar COS 0.1
Flow 50 kmol/h H2S 1.0
CO2 5.0
Water saturated

Will much CS2 be present?

Kohl and Riesenseld in their book Gas Purification report Terres and
Wesemann have measured the following equilibrium constants at 20 C:

ln K1 = 13.49
ln K2 = 22.69

Use these equilibrium constants to recalculate the equilibrium using the

equilibrium reactor.

The COS hydrolysis reaction is kinetically limited and does not go to complete
equilibrium. A mole fraction of 0.01% COS is measured in the product. Use the
bypass option in the equilibrium reactor to match the measured composition.

55
Conversion Reactor Blocks in ProMax

Conversion of base component specified by user as a quadratic function of

temperature
Requires a reaction set with conversion reactions specified and enabled
All reactions must be conversion reactions
May require ranking or prioritizing reactions when multiple reactions are
present
Adiabatic, duty specified, or temperature specified modeling
Use single sided reactor for adiabatic or duty specified units
Use cross reactor when both a reactor and heat exchanger calculation is required
to model coolant or heating medium

56
Exercise 30: HF Alkylation using a Conversion Reactor

In HF alkylation C3, C4 and C5 olefins are combined in the presence of the acid
catalyst to produce alkylate gasoline. Gerald Kaes in his book Refinery Process
Modeling lists the following alkylate composition produced by reacting one mole of
butene-1 with one mole of isobutane:

Component: (CAS #) Mole Fraction:

2,2,4-Trimethylpentane (540-84-1) 0.626

2,2,3-Trimethylpentane (564-02-3) 0.134
2,3,3-Trimethylpentane (560-21-4) 0.120
2,3-Dimethylhexane (584-94-1) 0.030
2,5-Dimethylhexane (592-13-2) 0.040
2,4-Dimethylhexane (589-43-5) 0.050

Part I

Assuming a 6:1 isobutane to olefin ratio calculate the product composition using a
conversion reactor. The feed conditions are 38C, 12 bar and a rate of 1000 lpm. The
reactor is operated isothermally using 450,000 kg/hr of cooling water at 21C. What is
the cooling water duty?

Part II

Using a cross reactor, determine the overall heat transfer coefficient that is required to
maintain isothermal operation using the following parameters:

Shell inside diameter 900 mm

Tube OD 20 mm
Tube pitch 30 mm
Tube length 9150 mm
Tube thickness 12 BWG
Inside corrosion allowance 2 mm
Tube layout 30 triangular
Tube material of construction Monel ASTM B163 Ni 400 (UNS
N04400) Annealed Seamless Tubes
Number of tube passes 3
Shell type CEN
Number of cross passes 18

Assume the water conditions are unchanged from Part I. Does enough heat transfer
area exist in this unit assuming a 1.7x10-4 Cm2/W fouling resistance on both sides?

57
Exercise 31: Defining a Catalytic Reaction Set

The heterogeneous catalytic synthesis of methanol was studied by Cappelli et al. (Ind.
Eng. Chem. Process Des. Develop., Vol. 11, No. 2, 1972) in a FauserMontecatini
reactor over ZnO and Cr2O3 based catalysts. The synthesis reaction is:
CO + 2H2 <==> CH3OH
In addition to the methanol synthesis reaction, an additional reaction occurs that cannot
be neglected due to the fact that significant CO2 levels may be present in the feed:
CO2 + H2 <==> CO + H2O
At the temperatures of the reactor, the second reaction can be assumed to reach
equilibrium and its equilibrium constant can be assumed to be of the form:
fCO fH 2O
K=
f f
CO 2 H2

where the f i are the fugacities of the indicated species in atm. The rate of methanol
synthesis in kmol/hr-kg catalyst for the first reaction is given by:
fCO fH22 fCH 3OH / K eq
rCH 3OH =
A 3 (1 + BfCO + CfH 2 + DfCH 3OH + EfCO 2 ) 3

The values of the constants are:

2.78 10 5 8280
A= 1/ 3
exp
AS RT
23850
B = 1.33 10 10 exp
RT
30500
C = 4.72 10 14 exp
RT
31250
D = 5.05 10 12 exp
RT
23850
E = 3.33 10 10 exp
RT
with R = 1.9872 kcal/(kmol K). The value As is the specific surface area of the
catalyst and is 70 m2/g. The bulk density of the catalyst bed is 1.5 g/cm3 with a porosity
of 0.366.
Create a reaction set in ProMax that can be used to model methanol synthesis described
by this mechanism. Change the unit set for the project to kcal-bar to better handle the
units.

58
Plug Flow Reactor Blocks in ProMax

Models reactor with a plug flow profile

Requires a reaction set containing at least one kinetic reaction
Additional equilibrium reactions possible in reaction set
Calculations require integrating differential equations that describe the material
and energy balances with the reaction equations in the reaction set
Can calculate pressure drop in reactor through catalyst bed using one of several
popular correlations
Adiabatic or duty specifiedoutlet temperature specifications can only be
achieved with a solver
Duty specification is evenly distributed along length of reactor
Use single sided reactor for adiabatic or duty specified units
Use cross reactor when both a reactor and heat exchanger calculation is required
to model coolant or heating medium

59
 Exercise 32: Water Shift Reactors, Plug Flow Reactor

This system is used to convert carbon monoxide from the gas of an ammonia plant and
water to hydrogen and carbon dioxide. Inlet stream conditions are:

Conditions: Composition Mole %

Temperature 354 C CO 7.879
Pressure 26.53 atm H2O 39.394
Flow 9280 kmol/h CO2 4.788
H2 34.424
N2 13.212
CH4 0.303

Reaction: CO + H2O CO2 + H2

Rate Expression in kmol/(hkg): -rCO = k (yCO yH2O yCO2yH2/K) / (379b)
where:
K=exp(-4.72 + 4800 / T) 422 T 589
K=exp(-4.33 + 4578 / T) 589 T 756
b = catalyst bulk density, kg/m3
T = temperature, K
Iron Oxide Catalyst Reactor: Copper Zinc Oxide Catalyst Reactor:
k = exp(18.72 4900/T) k = exp(15.73 1856/T)
=4 = 4.33
b = 1121 kg/m3 b = 1442 kg/m3
Particle density = 2018 kg/m3 particle density = 2483 kg/m3

Additional Process Information

The process stream is cooled to 213C before entering the Copper-Zinc Oxide
Catalyst Reactor
The iron oxide reactor is a 36 BWG single tube 5.9 m long with a 3.8 m outer
diameter. Calculate the void fraction.
The Copper-Zinc Oxide reactor is a 12 BWG single tube 4.27 m long with a 3.8
m outer diameter. Calculate the void fraction.

Q-1
Inlet 1st Reactor Outlet 1st Reactor Inlet 2nd Reactor Outlet 2nd Reactor
Iron Oxide Catalyst Reactor XCHG-100 Copper-Zinc Oxide Catalyst Reactor

Adapted from Case Study 105

Chemical Reactor Design for Process Plants Vol. 2 Case Studies and Design Data
by Howard F. Rase

60
Stirred Tank Reactor Blocks in ProMax
Outlet is the same as all points internal to reactorreacting system is perfectly
mixed
Requires a reaction set containing at least one kinetic reaction
Additional equilibrium reactions possible in reaction set
Calculations require solving material and energy balances simultaneously with
reaction rates and equilibrium relationships defined in the reaction set
Adiabatic, duty specified, or temperature specified modeling
Use single sided reactor for adiabatic or duty specified units
Use cross reactor when both a reactor and heat exchanger calculation is required
to model coolant or heating medium
Key variable is usually reactor volume which is established through the reactor
length and diameternon-cylindrical forms must be specified as if cylindrical

61
Exercise 33: Allyl Chloride Production in CSTR and PFR Reactors
A pilot plant reactor is planned to study the production of allyl chloride (CASN 107-05-1)
from propylene and chlorine according to the reaction

Cl2 + C3H6 CH2=CHCH2Cl + HCl (1)

A parallel addition reaction produces 1,2 dichloropropane:

Cl2 + C3H6 CH2ClCHClCH3 (2)

The rate equations in mol/(cm3s) are:

63,267
r1 = 0.9166 exp pC3 H 6 pCl 2 , with T in K
RT

15,956
r2 = 15.21x10 5 exp pC3 H 6 pCl 2 , with T in K
RT

with R=8.31434 J/(molK) and the partial pressures in atm.

The feed consists of 4 moles propylene/mole chlorine at a combined rate of 0.4

kmol/h at 200C. Assume the pressure is constant at 2 bar.

The reactor will be a 6100 mm long vertical tube of 55.54 mm ID. Calculate the
composition and exit temperature from the adiabatic PFR reactor.

Compare the results to those for a CSTR reactor of equal volume (11979 cm3).

Instead of adiabatic, both the PFR and CSTR will be jacketed with boiling
ethylene glycol which will hold the wall temperature constant at 200C. The
inside heat-transfer coefficient may be taken as 28.4 W/(m2C). Compare the
results to an adiabatic PFR and CSTR of the same dimension.

62
63
Notes

64
65
Notes

66