Post on 13-Dec-2015
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Strategic Solutions through Optimization Science1
REX Software Architecture
REX LIBRARY
ExperimentalData
+Guess ofReaction
Mechanism
Corporate Knowledge Asset
Chemical Reaction KineticsDatabase
REXEstimation
Mechanism DiscoveryKinetic Estimation
Virtual CaseExperimentation Studies
Reactor Optimization- Static and Dynamic
KineticModel
REXSimulation
REXOptimization
Discover Clarify Design
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REX Architecture
REX_Library and REX_Projects are independent products Each Company can set up their own REX_Library
REX_Projects has access to the Database for the REX_Library, so that users can import information from the Library(optional)
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REX Software Architecture
Database oriented All Project Information is stored in a Relational Database
rather than in individual project files
User Interface Built on the Optience Core Platform
What is Optience Core Platform ? A user interface builder engine that:
» Allows User to Connect to Databases, Mathematical Solution Engines
» Allows to conveniently interact with the Database in order to add, modify and manipulate its content
The platform for building most applications at Optience
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Data Architecture+
Data Storage
MathematicalModels and
Solution Engines
User Interface(.core)File
REX_Library
REX_Library
[………] [………]
Optience REX Software Architecture
Data Architecture+
Data Storage
MathematicalModels and
Solution Engines
OP
TIE
NC
E C
OR
E P
LA
TF
OR
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User Interface(.core)File
REX_Projects
REX_Projects
DB Engine
DB Engine
Database
Database
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On REX Installation
Typical Installation in : C:\Program files\Optience Corporation
» Optience Core Components
» \REX DBs– All Project Data is stored here : REX_Projects.mdf– Default local REX Library is stored here : REX_Library.mdf
» \REX UIs– User Interface Components :
» REX_Projects.core
» REX_Library.core
» Compare_Projects.core
» \REX Models– Mathematical models and solution engine files
» \REX DLLs– Associated Dynamic Link Libraries
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Typical screen in REX Projects(1) – Tree based
DB Engineon Desktop
VIEWS
APPLICATIONS
Save Formats(Disabled)
Help for Active Application
Tree Refresh
FILE BAR
RUN-TIMETREE
GRIDS
F1 key Help for Active Grid
Tabs
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A typical View in REX Projects(2)
The File Bar and Run-Time Tree may be hidden to save screen space. They ‘reappear’ on a mouse ‘move over’
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REX Projects
Top Menus Such as File, Edit, View Help are associated with the Core
Platform Example: “File -> Open” will be used only if we send you a
New Optience product that you need to open in Core Platform
Using REX_Projects Top Menus will be rarely needed All user interaction is in the Views, Tree Nodes, Grids, and
Actions » (Action is the PopUp Menu on Right Clicking a tree node)» Nodes with Actions are suffixed with “>>” characters
Example – Adding a Project» Go to Project Explorer View – Projects Node» In the Available Projects Grid – Add a new project» Go to the New Project Node – Fill the tree for the project
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Project Data Entry
As you build your estimation project, data is saved automatically to the REX_Projects.mdf file in your REX DBs directory
All projects are saved in the same place, so when you open REX_Projects, you will automatically see all the projects in the database
Techniques to export, import, backup and manipulate projects will be shown later
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Additional Information
See the REX_Projects help Documentation – F1 on any grid gives information specific to that grid
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Estimation with REX
Ethylene Oxide to Ethylene Glycol
Purpose
Explaining the basic procedure to use REX
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Kinetic Estimation with REX Suite-I
Objective Learn Problem Setup for Estimation Projects
Tutorial with a simple example. Ethylene Oxide Hydration to Ethylene Glycol*
If you have REX on your PC, you may follow along Illustrates the estimation of kinetics from Batch
Reactor Data Experiments in aqueous excess with H2SO4 cat. Data trend shows H2O effect on reaction negligible
*From Fogler et. al, Elements of Chem. Reaction Engineering
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REX Projects - Project Explorer View
Add a project EOEG » Note the following behavior in every grid
– New information entry has an * in the row header– When editing, the * changes to a pencil: – To enter the information, hit <Enter> OR Click on the pencil– To undo, hit ESC
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REX Projects – Project Explorer View
Here the projects that are ‘active’ are displayed in a tree
Select Project: EOEG Note the information grids in the right
Before we continue, a brief explanation on color coding and common features
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REX Color Codes
REX has three different formats of grids with three different colors respectively. Orange: Orange grids are independent grids and they are
used to insert or to show the key information in each node Blue: Blue grids are dependent grids. A blue grid usually
shows information for a row selected in an Orange grid. Gray: Gray grids are OPTIONAL documentation grids, and
they show additional information which it is not necessary for the modeling. These grids usually have an {i} symbol in their Caption.
REX uses 3 font colors Black font is used to show data that can be inserted or
modified. Blue font is used to show data that is ‘Read only’ information Red font is used to show inconsistent data.
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REX Color Codes & Help
You may select help with the F1 key on any grid
You may Filter information in a grid: By right-clicking on the Grid and
selecting filter Arrange by columns such as type by selecting the “Group by”
popup, and dragging a column to the gray area
RESET LAYOUT (an Action on Node Right Click) will reset everything to the default Very useful after modifying default options (OR) When the layout format looks abnormal
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Restoring Default Layout
When several layout changes have been done,
they can be reverted by the
“View Layout Reset Layout for All Nodes” option:
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Project EOEG - Compounds
We will add three compounds directly» Ethylene-Oxide (ETO), Ethylene-Glycol (ETG) and Water
A note on import from REX Library (not commonly used) If we had the EOEG Reaction Set in the Library, we could
import the chemistry directly » Check Enable Library in the Projects Node
» Under Chemistry Import from Library :– Check the ‘Select’ column for the desired Reaction Set– Execute Action “Import Reaction Set”
» Similar procedure if you wish to only import Compounds– Under Compounds Import from Library:
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Compounds
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Reactions
Add reaction by name: EtOtoETG Describe this reaction in the Stoichiometry Grid
EtO + H2O EtG
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EOEG project
Browse through the catalysts and conditions {i} grids Enter Kinetics:
Select » Rate Equation; Mass Action
» Specific Rate: Arrhenius
Include Flag:» Note that only forward reactions are included by default
» Allows you to keep a reaction but make it kinetically absent– For example, you may want to test a simulation by removing a
reaction, instead of deleting it and writing it again, you may just change the include flag.
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Units Configuration
Purpose: Change the Units of the Basic Variables What does REX do with this information ?
» REX uses this basic information to come up with the units for derived variables and show them
» For example: If Volume Units are in lit, Time in sec, Moles in mmol, Rate basis is Volume, REX will ask the user to provide
– Concentrations in mmol/lit– Flows in lit/sec– Rate Expressions in mol/lit-sec– …. and so on.
» REX attempts to display units clearly to the user in all data sheets to avoid potential mistakes in data entry
» Units Conversion is also performed here– Check the “Convert Data when changing units” box. – This converts all project data from old units to the new units
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Units Configuration for this example
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Kinetics Parameters >>
Reminder: A node with “>>” means it has an action in it Click on “Initialize Orders”
This sets the initial orders to be the same as the molecularity:
Reset the H2O order to zero since H2O is in excess and data trend analysis shows no impact of H2O
Enter some estimate of PreExponential Value -> Better to initialize away from 0
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EOEG
LHHW and Kinetics Sites These are locked because there are no LHHW reactions
Notes Optional
Description of Chemistry is now complete
Proceed to Estimation: Activate Reactions to be Estimated
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EOEG Project
Estimation Kinetics Execute >>
– Initialize Bounds Current Values Variables : All
Set PreExponential Factor Bounds between 0 and 1000%. Initial value at 0.1 or any non-zero number
So, we are now estimating only the pre-exponential factor
Reactor Reactor Type : Batch , PFR, n-CSTR Phase : Single Liquid Phase, Single Gas Phase, Multiphase Volume : Constant, Interpolate from Data, Use Density
Data/Correlations Temperature : Constant, Interpolate from Data Pressure : Free Fedbatch flows and Outflows : No, Yes
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EOEG Project
Skip Flows and their sub-nodes Fedbatch flows have been set to No
Proceed to Experiments First Grid: Documentation
» Document the Experiment Design
» Lets assume the design is for varying inlet concentration of EtO
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EOEG project
Design Description We will add just one set (set1) with a design EtO value of 1
gmol
Experiments Measurements Select the following as measured variables
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EOEG Project
Measurements Set1 moles You may add data points for the batch reactor one-by-one
automatically Or >>Execute Action “Add datapoints”
» This allows you to add a few records and copy from excel
» We will add “6” additional DataPoints and copy the information below
Time (Minutes) Volume(lit) ETG (gmol) ETO (gmol) Water (gmol)0 1 0 1 50
0.5 1 0.1451 1 0.27
1.5 1 0.3762 1 0.4673 1 0.614 1 0.7156 1 0.848
10 1 0.957
Time (Minutes) Volume(lit) ETG (gmol) ETO (gmol) Water (gmol)0 1 0 1 50
0.5 1 0.1451 1 0.27
1.5 1 0.3762 1 0.4673 1 0.614 1 0.7156 1 0.848
10 1 0.957
Time (Minutes) Volume(lit) ETG (gmol) ETO (gmol) Water (gmol)0 1 0 1 50
0.5 1 0.1451 1 0.27
1.5 1 0.3762 1 0.4673 1 0.614 1 0.7156 1 0.848
10 1 0.957
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EOEG Experiments
Experimental Data
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Weights
Select only Ethylene Glycol for Reconciliation
The Grid Auto Generation Options shows different strategies for weighting
Uniform absolute error All measurements are assumed to have equal measurement error. So smaller measurements tend to get less importance.
» LSQ objective = i(Measi-Calci)2
Uniform percentage error All measurements are assumed to have equal percentage error. The square of this fractional error is minimized. Here, a 0.01 fit error in a measurement value of 0.1, is weighted 100 times more than a 0.01 error in a measurement value of 1.
» LSQ objective = i [ (Measi-Calci)2/ Measi2 ]
Hybrid: (Most common) Middle strategy between Uniform absolute and Uniform Percentage.
» LSQ objective = i [ (Measi-Calci)2/ Measi ]
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EOEG - Weights
Select “Uniform Absolute Error” Execute Action : AutoGenerate
Note the History tab» Keeps history of alteration of the weights
See the generated weights in the Sets child node You may change the weights here through the “Modify
Weights” action or direct editing Unselecting the include flag for a point removes that point
from consideration in the estimation
Ready to now Run the Estimation model Before Running check for errors by:
» ‘Run Estimation Check Model’
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EOEG – Run Estimation
To Run the Model, click the triangular play button
Run Options VCR Buttons
Purpose of saving is for technical support. You can save the run as an MOS file and email it, in the event of convergence problems
Run Cancel
Save Run
Interrupt
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Results
View Parameters
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Results
Model-Data Comparison Two tabs are available: Values and Charts
» Select Charts
Select Sets to View View Charts showing measured versus calculated values Double Click on Chart to customize chart styles
» Charts can be copied and pasted into Office programs
Try “Parity Plots” to see an overall comparison between measured and calculated profiles
Perform “Single Set” action to be able to display several compounds together for a given experiment set
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Tuning the Solution Methods
Under Run Estimation Check Model Solution Options Initialization Values
» You may input the initial values here
or
» Load them from the previous solution– Estimation Initialize from Results
Try the EOEG example with profiles initialized by the previous results
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Manipulating Projects (1)
By Default, all projects are stored in the REX_Projects.mdf
Now, we will learn to export and import projects From both Projects Node and Each Project
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Manipulating Projects (2)
Most Export / Import activities are performed by Right Click Actions
» Choosing “False” for ‘Export results’ on export can save time and reduce the file size
» Likewise, choosing false for importing results can save time
You may also create a copy of a project by selecting the Copy action on the Project Name
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Manipulating Projects (3)
Project Manipulation through Action menus Action Menus are also available in the Project Catalog.
These menu buttons allow you to perform import, export and common project operations with a single click.
Moving mouse over them shows the relevant actions
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Task: Project Actions with EOEG project
Export the project from Project Explorer Re-import the project into your workspace Rename the Project Adding another experiment
In Experiments node, check the Mark Column for set1 Execute the “Copy Marked” Action
» All information related to the set from Experimental Data to Initialization Values and weights are copied
(You may edit this experiment and then run the model)
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Generating Reports in Excel
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Nifty Utilities
Copying whole sheets Click on top left corner – [CTRL–C]
Copying a column Click on column header – [CTRL-C]
Editing a cell Single F2 selects everything in cell Two consecutive F2 places cursor at last point in text ESC reverts changes to a cell
Selection of a Cell Range now available by many methods Drag and select , SHIFT-Arrows
Copy/Paste Keyboard (CTRL-C/V), Edit Menu, Toolbar Buttons