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“Introduction to estimation”
Example number # V

1
 Mass Transfer Coefficient (MTC) estimation example

“Introduction to estimation”
Estimation of Nitrogen and Oxygen mass transfer coefficients using measured data from a
breakthrough run.

Aspen Adsorption version 10

• Spatial dimension: One dimensional study (1-D)

• Vertical adsorption

• without internal heat exchanger

2
Ultimate Flow-sheet

Product

3
Introduction to Estimation
Estimation is used when you need to fit a model to a set of experimental or actual process
data. You can use estimation for both steady-state and dynamic simulations. The model is
fitted by finding the appropriate values for the estimated parameters. A special run class
is provided with the Aspen Modeler product to allow the estimation of adjustable
parameters. The elements of an estimation simulation are:

o Blocks and streams, as in other run types

o Experimental data, which you define using the Estimation tool or scripting

o Regressed parameters (variables), which are selected using the Estimation tool or
scripting

Two different estimation methods are available:

❑ Weighted least squares minimization

❑ Maximum log likelihood

To define an Estimation simulation using the Estimation dialog box:

From the Tools menu, click Estimation.

In the Estimation dialog box, you can:

Define your estimated variables

Create and modify steady-state and dynamic experiments.

Reset Estimation experiments

Obtain results of estimation simulations.

4
About Parameter Estimation Methods

You can use two methods to solve estimation simulations:

• Weighted least squares minimization

• Maximum log likelihood

The choice of which method is appropriate to solve a particular estimation problem

depends on the errors in the measurements. The two methods are equivalent in a
situation when:

• The estimated variables are normally distributed.

• The errors in the observed values of the measured variables are independent
from observation to observation.
• The errors are independent from one measured variable to the next measured
variable.

This situation is not common and it is usually not possible even to know if or when
the above criteria are satisfied. Hence, an appropriate choice of method must be made.
If you have some idea of the error in the measurements, then the Weighted Least
Squares method is appropriate, otherwise the Maximum Log Likelihood method is
preferred.

For more information on the two methods available for solving a parameter estimation
problem, see the Solver Options Reference.

5
Estimation (The Least Squares method)

The Least Squares method minimizes the weighted absolute squared error between the
observed and predicted values of the measurements. You should set the weights of the
measured variables to be the reciprocal of the standard error (if they are known) of the
observations.

Given the process model and the experimental measurements, using the least squares
method to solve your parameter estimation problem determines the values of the
parameters θ which solve the following minimization problem:

subject to θL ≤ θ ≤ θU, where zj(tijk) are calculated (or predicted) by solving the model
equations (1) and (2) with the inputs u and initial conditions corresponding to dynamic
experiment i.

The weights wijk and wij (the product of experiment and measurement weights) are user-
specified and reflect the importance of, or confidence in, the corresponding experimental
measurement.

The lower and upper bounds θL and θU serve to keep the parameters within physically
realistic and/or mathematically acceptable limits.

6
Estimation (Likelihood method)

The Maximum Log Likelihood method maximizes the log of the likelihood function of
the predicted and observed values. When the log of the likelihood function (and hence the
likelihood function itself since log is a monotonically increasing function) is maximized,
the probability of obtaining the given set of measurements from the estimated variables is
maximized. This corresponds to getting the best fit of your measurements.

The likelihood function used takes into account the standard error of the observations by
using a heteroscedasticity parameter for each unique measured variable. The
heteroscedasticity parameter has range 0 to 2:

0 corresponds to the error in the measurements being independent of the values of the
measurements (constant absolute error)

2 corresponds to the error in the measurements being proportional to the values of the
measurements (constant relative error).

You can fix the value of the heteroscedasticity parameters (if you know suitable values
for them) or ask the method to compute them automatically during maximization of the
log likelihood function. This method is particularly useful if you have no idea of the
errors in the measurements.

Given the process model and the experimental measurements, using the maximum log
likelihood method to solve your parameter estimation problem seeks to determine the
values of the parameters θ (and optionally the heteroscedasticity parameters γ of your
measurements) to solve the following maximization problem:

subject to θL ≤ θ ≤ θU, and where:

γi = The heteroscedasticity parameter for measured variable z(i)

wj= The weight of experiment j

ni = The total number of measurements over all experiments for measured variable i.

7
About Experimental Data
A dynamic experiment is defined by specifying the time variation of the input variables u(t) and a
consistent initial condition for the given mathematical model. At various times t>0 during the
experiment, measurements (or observed values) are taken of a subset z of x and/or y. Note that the
variables being measured are not necessarily the same for different times t.

Let the total number of dynamic experiments be Ndyn; the dimension of z, that is, the number of
unique variables z(j), of x or y which have been measured over all the experiments be Nmeas; and the
number of measurements of z(j) in experiment i be Mij.

Mij may be zero if variable j is not measured at all in experiment i.

ẑijk denotes the kth measurement of variable z(j) in experiment i. It is a measurement of zj at time tijk.

A steady-state experiment is simply a special case of the a dynamic experiment, with inputs u=
constant, for all t≥0 and the initial conditions ẋ = 0. They involve a single measurement only of a
subset z of variables x and/or y. Let NSS be the total number of steady-state experiments.

8
Define Steady-State Estimation Experiments
To define a new steady-state estimation simulation:

1. In the Estimation dialog box, click the Steady-State Experiments tab and click New.
2. To display details of the experiment, click the Edit button or double-click the experiment
name.
3. You can now:
o Add or remove Measured or Fixed variables
o Change the weight, value and units for each experiment variable by selecting
them on a table. Measured variables which are fixed are shown as reconciled.
o Change the experiment weight and activity.
o Associate a snapshot or result with the experiment.
After a successful Estimation run, the Predicted Value, Absolute Residual, % Residual,
and Standard Residual for each steady-state Measured Variable is displayed on the table.

Note: You can also:

• Copy existing experiments by selecting the experiments to copy and clicking the Copy button.
• Change the weight and activity for each experiment by double-clicking the weight and
changing it or clicking the Active box to toggle the activity.
• Remove unwanted experiments by selecting them and clicking the Remove button, or
clicking Remove All.
• Edit an experiment by double-clicking the name.
• Rename an experiment by clicking it when it is selected.
• Copy experimental data. If the experimental data is available in a spreadsheet in the same
format as that of the table generated when adding experiments, the data can be copied and pasted
after defining all steady-state experiments. Select and copy the whole table of values in the
spreadsheet, then paste the values by positioning the cursor in the first experiment row and column
corresponding to your fixed table. This will place all selected values in the Estimation table.

9
Estimation Data Entry
Changing variable values at existing time
This is done by selecting the cell to edit, typing in a new value, pressing the Enter key, using the arrow
keys to move to an adjacent cell or clicking elsewhere on the table.

Editing Time Values

If you edit an existing time value the change made applies to all variables that have a value at this time.

Time values are entered in the units displayed beneath the time header. These can be changed on
the Run Options dialog in the display time units’ field.

If the new time value is the same as an existing one then the change will be rejected because you are
not allowed to have two time points at the same time for a variable.

The table is not automatically sorted when a time value is edited as you may still have incomplete rows
from a previous Insert. If you wish to force the table to re-sort you can click in the header cell for the
Time column. Note: Any rows that do not have a time and at least one variable value will be lost.

Inserting Extra Rows

Extra rows can be inserted into the table using the context menu insert item or the Insert key. A new
row after the current row is inserted with blank cells.

Any inserted rows that do not have a Time and at least one variable value will be lost if you re-sort the
table by a click on the Time header cell. If you attempt to exit from the dynamic experiment tables
using the Done button and you have incomplete rows you will be prompted to see if you wish to
continue.

Clearing Contents
You can clear values from the estimation table using either the context menu or the Delete key. Data is
not placed on the clipboard.

10
 • If you have a single variable value selected the value is cleared.
• If you have a variable column selected all values for that variable are cleared.
• If you have a complete row selected all values at that time for all variables will be removed.
This results in the time point also being completely removed.
• If the whole table is selected then all values for all variables are removed.
• If a whole row has been selected you can also use the Remove button to remove the time
points and values.

Selection Options
The tables allow the following selection options. These allow a single command such as clear contents
to be applied to several cells. The context menu available when multiple cells are selected indicates
what commands are available.

To select do this
this
A single cell Click in a cell.

Multiple Click in the start cell and drag to the finish cell or click in the start cell, hold the Shift key
cells and click in the finish cell. All cells in the range are selected.

A single Click in any variable header cell and the whole column is selected.
column Note: Clicking in the Time header cell causes the table to be re-sorted. This is useful
when rows have been inserted.

A single row Click in the cell in the header column on the required row. All values in the row are
selected, including the time value.

The whole Click in the top left cell. All values in the table are selected.
table

Context Menu Options

These commands are available by clicking the right mouse button when over the table.

This does this

command
Cut Removes selected value(s) from the estimation. Cut values are placed on the clipboard.

Copy Copies the selected values from the estimation table to the clipboard.

11
 This does this
command
Paste Adds value(s) from the clipboard to the estimation table. See Pasting Estimation Data
from Excel.

Select All Selects all cells on the table.

Insert Adds a blank row above the current selection so that new values can be added.

Clear Contents Clears the contents of the current cells.

Remove Removes the variable or time point for the current selection from the estimation.

Copying Data to Excel

Data in the tables may be copied to Excel, or other programs, using the copy option from the context
menu or CTRL-C. All data in the current selection is copied to the clipboard in Text format.

• If a complete column is selected all rows including the headers are copied to the clipboard.
• If a complete row is selected all items in that row are copied to the clipboard including the
blank value in the row header column.
• If the whole table is selected then all rows and columns are copied to the clipboard including
headers.

Using the edit dialog for individual variables

This can be accessed by double-clicking in an estimation variable column or clicking the Edit button
with a variable value selected. This dialog allows time, variable values and weights to be added or
changed and also shows estimation results for the variable when they are available.

To add new time points

• Click Add, or double-click a blank column to create a new point.

If you have measured data for a single variable that includes weights you can paste it from a
spreadsheet application such as MS Excel using this dialog. You can paste columns of values using
standard cut-and-paste or drag-and-drop methods, or alternatively you can use Paste Special if you
want to select or edit rows.

12
 If you paste then
A single The values in the currently selected column will be overwritten, unless you paste to
column theTime column, in which case new time points are created after deleting the selected time
points.

Multiple New time points are created, assuming the first column is Time, the second from last
columns the Measure value, and the last Weight. Intervening columns are ignored.

Tip: If you are pasting from Excel, you can use the CTRL key to select multiple non-adjacent columns, but
ensure the Time column is on the left and the values and weights (optional) are on the right of the selection.
You can also select Paste Special from the context menu available over the dynamic data grid. This brings
up a dialog allowing you to select which rows of data are to be used and to adjust the experiment data
times.

13
Pasting Estimation Data from Excel
Experimental data from an Excel spreadsheet may be added to the estimation table by selecting the
required data in Excel and using the Paste command in either the measured or fixed tab. The behavior
of the paste depends on the current cell in the table. The paste command is available from the Edit
menu, the context menu for the table and using the ctrl V key combination.

If data is pasted into a variable value cell the data will be pasted from that location into the following
rows and columns. No rows or columns will be added.

If the data is pasted into a time cell, or any header, a mapping dialog is presented allowing you to
indicate which variable or time values should be mapped with which column in the pasted data. In this
case the current table cell is ignored.

All data added to the table using paste is added using the current units of measure shown at the top of
the column in the estimation table. If any time values in the pasted data coincide with existing time
values these will be overwritten with the pasted data.

Blank cells in the pasted data are considered to mean that this variable has no value at this time point. It
does not mean that this cell will be ignored. When pasting data into the table when it already contains
data it is possible to delete variable values by overwriting them with a blank value.

Paste Mapping

This dialog lets you decide on the destination of the pasted columns of data as well as selection criteria
on which rows are to be included.

14
By default, the pasted data columns are mapped in order with the columns in the estimation data grid.
You can change this by selecting an item in the clipboard variable column. A combo-box then drops
down that allows you to select from any column in the pasted data. A blank entry indicates that no data
will be pasted for that variable. When all columns are mapped correctly click OK. It is also possible to
select the same clipboard variable multiple times. This lets you paste the same data in for different
estimation variables.

Note: You must have at least one estimation variable mapped.

The data supplied is placed in the estimation table according to the mapping specified.

You can use the other fields to modify and select the data pasted.

Use this field to

Ignore before time filter out any time value less than the given value.

Shift time to start at subtract the smallest time value encountered from all time values.
zero

Skip every value skip rows of data according to the frequency given.

Fit into limit the data copied to this number of rows.

Include last row ensure that the last row is copied even if the skip or fir into values would
otherwise miss it out.

Replace all existing delete all values for the mapped estimation variables before pasting.
values

15
Solvers for Estimation
The following table details the solvers available for Optimization and Estimation.

Optimization solvers

Solver Type of Optimization Method

FEASOPT Steady state or dynamic Reduced space

VF13 Steady state or dynamic Reduced space

Nelder-Mead Steady state or dynamic Reduced space

HYPSQP Steady state or dynamic Reduced space

SRQP Steady state Full space

Open NLP - reduced space Steady state or dynamic Reduced space

Open NLP - full space Steady state Full space

DMO Steady state or dynamic Reduced Space

Reduced space optimization is where only the additional constraint equations (inequalities and
equalities) in the flowsheet constraints section are handled by the optimization solver. The remaining
flowsheet equations are solved at each value of the optimization variables (decision, initial and control)
separately by steady state or dynamic simulations.

Full space optimization is where both the additional constraint equations and all flowsheet equations
are simultaneously handled by the optimization solver. It can only be used for steady state
optimization.

The Open NLP interface enables you to interface your own solver. To use an Open NLP solver, on
the Optimizer tab of Solver Options, select the Open NLP optimizer type, then enter the path and file
name of the solver DLL, excluding the DLL file extension, in the Open NLP solver dll box . For
example, D:\My Simulations\myestimator

16
Estimation solvers

Solver Type of Estimation

FEASOPT Least squares or maximum likelihood

VF13 Least squares or maximum likelihood

Nelder-Mead Least squares or maximum likelihood

HYPSQP Least squares or maximum likelihood

NL2SOL Least squares only

Open NLP - reduced space Least squares or maximum likelihood

SRQP, NL2SOL, FEASOPT, Nelder-Mead, and HYPSQP are built in solvers supplied with ACM.

The Open NLP interface enables you to interface your own solver. To use an Open NLP solver, on
the Estimator tab of Solver Options, select the Open NLP solver type, then enter the path and file
name of the solver DLL, excluding the DLL file extension, in the Open NLP solver dll box . For
example, D:\My Simulations\myestimator

17
 Access Results of Estimation Simulations
To obtain results from Estimation simulations:

1. From the Tools menu, click Estimation.

2. In the Estimation dialog box, click the relevant tab:
Type of Results Tab
Estimated variables, standard error Estimated Variables tab

Steady-state Measured variables, predicted values and Measured Variables tab for each steady-
residuals state experiment

Dynamic Measured variables Measured Variables tab for each dynamic

experiment
Run state, reconciliation status, number of iterations, Status tab
objective function values

Correlation and covariance matrices Status tab, click Matrices button

Additional MLL results Status tab, click MLL button

18
Values of Variables for Estimation Simulations
If the estimation simulation converges:

• All variables except those estimated are reset to their values at the start of the simulation
• Estimated variables take their final converged values that fit the measured data

If the simulation fails to converge or is interrupted, then the values of the variables depend on the
simulation status, as follows:

Status of Values of Variables

Simulation
Fails to converge All variables except those estimated are reset to the values from the start of the
simulation.
Estimated variables take their unconverged values.

Interrupted All variables take their current unconverged values from the solvers at the point
of interrupt.

19
The required data are given in the following:

Table 1. Items to be chosen

Discretization method UDS1

Number of nodes 20

Material balance assumption Convection only

Momentum balance Kaman-Kozeni

Film model Solid

Kinetic model Lumped resistance

Form of lumped resistance model Linear

Form of mass transfer coefficient Constant

Isotherm model Extended Langmuir1(concentration dependency)

Energy balance Isothermal

20
 Table 2. Feed properties

Property Value

Flow rate (kmol/s) 1e-6

Pressure (bar) 3.045

Temperature (°C) 298.15

Composition mol %

N2 0.79

O2 0.21

Table 3. Adsorbent properties

Property Value

Height (m) 0.35

Internal diameter (m) 0.035

Inter-particle voidage 0.4

Intra-particle voidage 1e-10

Particle radius (m) 0.00105

21
 Bulk density (kg/m3) 592.62

Table 4. Mass transfer coefficients

Component Value (1/s)

N2 Unknown

O2 Unknown

Initial guess

0.04 (1/s)

for N2 and O2

22
 Table 5. Isotherm parameters (IP)

Component Value

IP (1, N2) 0.0090108

IP (1, O2) 0.0093652

IP (2, N2) 3.3712

IP (2, O2) 3.5038

23
 1

Mole fraction
0.8
0.6
0.4 N2
0.2 O2
0
0 500 1000
Time
Figure i: Breakthrough curve for MTC estimation

Table 6. Breakthrough curve data

Time (s) Y Fwd (N2) Y Fwd (O2)

0 1 0

60 0.9865 0.0135

120 0.9358 0.0642

180 0.8789 0.1211

240 0.8403 0.1597

300 0.8189 0.1811

360 0.8073 0.1927

420 0.801 0.199

480 0.7973 0.2027

540 0.7949 0.2051

680 0.792 0.208

820 0.7908 0.2092

940 0.7904 0.2096

24
Objective:

Using the breakthrough curve, estimate MTC for N2 and O2

References to read:

I assume you have read the following books and familiar with adsorption principles

I-Yang, R.T., 1987. Gas separation by adsorption processes. World Scientific Publishing
Company, Boston.

II-Ruthven, D.M., 1984. Principles of Adsorption and Adsorption Processes. John Wiley
& Sons, NewYork.

Keep ensure of installing:

• Aspen Adsorption &

• Aspen Properties

25
 Start of simulation

Run the simulation software, we here using Aspen Adsorption version 10, as indicated in Figure
1.

Figure 1. Version 10 of Aspen adsorption software

Overview of simulation:

Steps:

❑ Start Aspen adsorption

❑ Define components via Aspen properties

❑ Determine thermodynamic property model using Aspen properties

❑ Draw feed, product and gas bed in Aspen adsorption

❑ Introduce feed and adsorbent properties

❑ Define estimation

❑ Execute

26
After starting the software, click on” Component list” in the Exploring-simulation section, then
click on” Configure Properties” to add components to the simulation, according to Figure 2.

Figure 2. Selecting “Component list”

A new page entitled “Physical Properties Configuration” will be observed as shown in Figure 3.
In order to add component list, we may “Use Aspen properties system” and then click on “Edit
using Aspen properties” icon. Then wait till when Aspen properties launches on your screen.

-If you have an already Aspen properties component file, you may use “Import Aspen properties
file.”

According to Figure 4, we add “N2, O2” in the “Component ID” as given in Figure 5. Then click
on “Next” icon on top of page.

Then, we should introduce a property model to estimate component properties as shown in

Figure 6. Figure 7 shows that we have selected “Ideal” property package. After double click on
“Peng Robinson” model, click on “Next” radio bottom.

27
 Figure 3. Selecting “Aspen properties”

Figure 4. Starting with “Aspen properties”

28
 Figure 5. Defining components in “Aspen properties”

Figure 6. Defining property model in “Aspen properties”

29
 Figure 7. Defining the ideal gas property model in “Aspen properties”

Since, all properties of components are available (as given in Figure 7), you can click on “Next”
or “Run” icons. Here, we click on “Run”. Figure 8 shows that “Results available” and now we
can proceed.

30
 Figure 8. Results available in “Aspen properties”

Now, click on Aspen Adsorption file, and press “OK” as shown in Figure 9. The program closes
“Aspen Properties” software and only “Aspen adsorption” file presents on screen.

If “Aspen Properties” software does not close, click on “Aspen Properties” software and press
“Yes” on the observing icon, as shown in Figure 10.

31
 Figure 9. Pressing “OK” in “Aspen Adsorption”

Figure 10. Pressing “Yes” in “Aspen properties”

Then, click on “Default” in “Content of component lists” on exploring-simulation page,

according to Figure 11. You should select all components in left side and add then into right side
of “Build component list-default”.

32
Figure 11. Selecting components into “Aspen Adsorption”

Figure 12. Pressing OK into “Aspen Adsorption”

33
Now, click on “Libraries” in “exploring simulation” page, then click on “Adsim” then click on
“Gas_Dynamic” as shown in Figure 13. In our flowsheet, we need to add “gas_feed”,
“gas_bed”, “gas_valve” and “gas_product” into “process flowsheet window”. For example,
click on “gas_feed” and drag it into the “process flowsheet window”. Figure 14 shows that all
equipments are added into the “process flowsheet window”. To connect the equipments, click on
“stream Types” and then “gas_Material_Connection”, drag it into the “process flowsheet
window” and connect it.

We need four “gas_Material_Connection”:

1- To connect “gas_feed” to inlet “gas_valve”

2- To connect inlet “gas_valve” to “gas_bed”
3- To connect “gas_bed” to outlet “gas_valve
4- ” To connect oultlet “gas_valve” to “gas_product”

The final flowsheet is given in Figure 15.

34
Figure 13. Selecting equipments in the “Aspen Adsorption” software

35
Figure 14. Adding equipments into the “process flowsheet window”

36
Figure 15. Adding gas connections into the “process flowsheet window”

37
Then click on “B1” and then click on “Specify” and add all properties of feed stream as given in
Figure 16. Please note that, all properties of feed stream are given, so, set “spec” for all
properties as “fixed” using radio bottom.

Figure 16. Adding properties of block “B1” as feed into the “process flowsheet window”

Then click on “B3” and then select “specify” and then add the properties as given in Figure 17.
Please note that we are aimed to have 0.79 N2 and 0.21 O2 (mole fraction) at output of software.
Moreover, we have set outlet pressure “spec” as “free” to be calculated via pressure model.

38
 Figure 17. Adding properties of block “B3” as feed into the “process flowsheet window”

By clicking on “B4” and left unchanged the items in “gas_valve”, according to Figure 18, the
“Specify” option is pressed and “B4.Specift Table” will appear. Since the feed flow rate is fixed
at 1e-6 kmol/s, the valve “active_specification” of “3” is chosen and feed flow rate is provided.

Figure 18. Adding properties of block “B4” as inlet valve into the “process flowsheet
window”

39
By clicking on “B5” and left unchanged the items in “gas_valve”, according to Figure 19, the
“Specify” option is pressed and “B5.Specift Table” will appear. Since no information is provided
for this case, the valve “active_specification” is selected as “1” in order to fully open of this
valve towards product stream.

Figure 19. Adding properties of block “B5” as outlet valve into the “process flowsheet
window”

Then double click on “B2”. The gas bed has one layer, vertical and 1-D. Therefore, no changes
are required. As Figure 20 shows, we click on “Configure” to show up “Configure Block/stream
B2.layer(1)”.

Figure 20 shows that “UDS1” has been chosen as default for Discretization method with 20
nodes.

40
Figure 20. Adding properties of block “B2” as gas bed into the “process flowsheet window”

41
 In “Material/Momentum Balance” page, “Convection only” is used for material balance
assumption and the Karman-Kozeny equation is used for momentum balance assumption, as
given in Figure 21. In the “Kinetic model” page, the “Solid” is selected for film model
assumption and “Lumped resistance” for “kinetic model assumption” with “linear” form of
lumped resistance model with “constant” form of mass transfer coefficient.

Figure 21. Adding properties of momentum balance and kinetic model into the “configure
block”

42
Figure 22 shows that the “Extended Langmuir I” with “Concentration” based for isotherm
dependency is selected. Moreover, “Isothermal” condition is used for energy balance
assumption. After that, we click on “specify” on right side of page to introduce gas bed
properties.

Figure 22. Adding properties of isotherm and energy balance into the “configure block”

43
Then, all properties of bed should be introduced to the software as given in Figure 23.

Figure 23. Adding properties of gas bed into the “specify table”

Due to nature of dynamic properties of Aspen adsorption software, we then need to introduce
initial conditions for gas bed according to Figure 24. The gas bed is assumed to be filled with
pure N2 and zero O2 (mole fraction). Then we click on “Initialize” bottom to evaluate the
entered data, as shown in Figure 25.

44
 Figure 24. Adding initial conditions of gas bed into the “Initials_YVWC table”

Figure 25. Initialize of gas bed

After evaluation of data, we are observing that the green box will not appear as shown in bottom
of Figure 26. By double click on red icon the “Specification status” in Figure 27 shows that

45
one fixed variable is under specified. Accordingly, we should provide one more fixed variable.
Figure 28 shows that by clicking on “B3”, and then “Specify”, the “spec” of pressure in product
is changed to “fixed” variable and is set to “1.2” bar. Figure 29 shows appearing of the green box
on screen.

Figure 26. Simulation status

46
Figure 27. Simulation status shows that one fixed variable is underspecified

Figure 28. Change in “spec” of product stream

47
 Figure 29. Appearance of green box on simulation status

Then, Figure 30 depicts that the run mode is changed to “Initialization” and by pressing an
Error appears. The error says that “Initialization failed at time 0”, implying that some data is
given in wrong-way. In order to resolve this error, we should re-check all input data to find the
wring data. As you may recall, the “model type” of valve in “B4” is set “reversible flow setter”
(see Figure 28), hence, Figure 30 shows that change in model type of “B4” to “Non-reversible”.
By re-running the simulation, Figure 31 shows that the simulation is ready for adsorption.

48
Figure 30. Appearance of error in simulation and relevant modification

49
Figure 31. Appearance of error in simulation and relevant modification

50
Save your file!

Save your file!

Save your file!

Save your file!

Save your file!

Save your file!

Save your file!

Save your file!

Save your file!

Save your file!

Save your file!

Save your file!

Save your file!

51
Before executing the software, click on “Run” and then “Run options” and select the software to
be “pause at” 8000 s, and press OK (according to Figure 32).

Figure 32. Setting run options

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Now, change the run mode, into “Dynamic” and press run bottom till 8000s, then a box of “Run
complete” will appear on screen (as shown in Figure 33).

Figure 33. Executing the simulation

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 Estimation
Firstly, we should check the solver using in Estimation module via Figures 34 and 35.

Figure 34. Solver option

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 Figure 35. Choosing the Least square method for estimation

In the top icons of the software, we select “estimation” through Figure 36. In the appearing
window, one the “estimated variables”, one should select MTC’s of N2 and O2 using “Find”
bottom, accoroding to Figure 36. In the place of “Find in”, we select “B2.layer(1)” and by
pressing “Find” bottom, “B2.layer(1), MTC(“N2”)” and “B2.layer(1), MTC(“O2”)” are dragged
and dropeed on the left page.

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Figure 36. Selecting MTC’s on “Estimated variables”

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Now, in the “dynamic experiments”, the “New” bottom is clicked according to Figure 37.

Figure 37. Selecting dynamic experiments

Here, we should select “B3.Y_Fwd(“N2”)” and “B3.Y_Fwd(“O2”)” and drag&drop them onto
the right page given in Figure 38.

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Figure 38. Selecting measured variables for estimation

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So, the data given in Table 6 are pasted into “Measured variables” and “Done” is pressed. After
completing this step, Figure 39 shows that “Close” is selected.

Figure 39. Pasting the breakthrough curve data into “measured variables” page

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Now, the run option is changed to “Estimation” and the run bottom is pressed till “The run has
completed” page appearing on the screen as shown in Figure 40.

Figure 40. Changing run mode to estimation and executing the simulation

One can observe new estimated MTC’s on the B2 block, as given in Figure 41.

Figure 41. New estimated MTC’s for N2 and O2

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Now, “Re-start” the simulation and set the run mode as “Initialization” and save your file.

Figure 42. Re-start of the simulation

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