Transcript Slide 1

REX Software Architecture
Corporate Knowledge Asset
Chemical Reaction Kinetics
Database
REX
LIBRARY
Discover
Experimental
Data
+
Guess of
Reaction
Mechanism
REX
Estimation
Mechanism Discovery
Kinetic Estimation
Kinetic
Model
Clarify
Design
REX
Simulation
REX
Optimization
Virtual
Case
Experimentation Studies
Reactor Optimization
- Static and Dynamic
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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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Optience REX Software Architecture
REX_Projects
Database
DB
Data Architecture Engine
+
Data Storage
REX_Library
Mathematical
Models and
Solution Engines
Database
OPTIENCE CORE PLATFORM
Mathematical
Models and
Solution Engines
REX_Projects
User Interface
(.core)File
REX_Library
User Interface
(.core)File
DB
Data Architecture Engine
+
Data Storage
[………]
[………]
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On REX Installation

Typical Installation in :
 C:\Program files\Optience Corporation\REX Suite
» 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
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User Interface Components :
» REX_Projects.core
» REX_Library.core
» \REX Models
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Mathematical models and solution engine files
» \REX DLLs
–
Associated Dynamic Link Libraries
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Typical screen in REX Projects(1) – Tree based
Tree
Refresh
Help for Active
Application
F1 key
Save Formats
(Disabled)
Help for Active Grid
APPLICATIONS
VIEWS
RUN-TIME
TREE
GRIDS
FILE BAR
DB Engine
on Desktop
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
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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
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Objective
 Learn Problem Setup for Estimation Projects
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Tutorial with a simple example.
 Ethylene Oxide Hydration to Ethylene Glycol*
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
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
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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
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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
–
–
–
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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 >>
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
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
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


Reactor Type : Batch , PFR, n-CSTR
Phase : Single Liquid Phase, Single Gas Phase, Multiphase
Volume : Constant, Interpolate from Data, Use Density
Temperature : Constant, Interpolate from Data, Use Energy
Balance
 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
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EOEG Experiments

Experimental Data
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Weights

Select only Ethylene Glycol for Reconciliation
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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 = Si(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 = Si [ (Measi-Calci)2/ Measi2 ]
 Hybrid: (Most common) Middle strategy between Uniform absolute and
Uniform Percentage.
» LSQ objective = Si [ (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
Save Run
Interrupt
Run
Cancel
 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
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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
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