• DECEMBER 2019
Modeling Chromatographic
Separation using Ansys Fluent–
2020R2
Introduction
• The purpose of this tutorial is to provide guidelines and recommendations for modeling fluid flow and species
separation inside a biopharmaceutical chromatography column.
• The tutorial starts with a meshed column geometry which has been provided as part of a 2020R2 Workbench
archive: Chromatography_2020R2_start.wbpz. The geometry is also included in the archive for those who wish to
explore the meshing process.
• The Fluent workflow is split into two parts:
1. The first part outlines how to setup and solve for the flow of the primary fluid in the column. This portion is solved using a
steady-state approach.
2. The steady-state results are then frozen, and a secondary tracer fluid is introduced into the column. The transient solver is
used to study the transport of this tracer as it traverses the column.
• If you plan to use the generated mesh as a starting point, you can advance to slide 7
2
Geometry
• A chromatography column with 4 inlets and 4 outlets
0.25 m/s at each inlet
has been created as shown in the figure
‐ The porous zone (shown in blue) uses a porous medium approach to
model the influence of the column packing on the pressure and flow
distribution
‐ The boundaries and cell zones have been named in SpaceClaim for
easy identification in Fluent Meshing
‐ The bodies have been shared in SpaceClaim for a conformal mesh porous zone
generation
Outlets – at 1 atm
3
Fluent Meshing (optional)
• The mesh has already been generated using the Watertight geometry option in Fluent
Meshing
‐ If you wish to review or tweak the settings, you can visit the tree structure in Fluent Meshing to do so (the
sequence of steps are shown below and on the next slide)
‐ Note that the double-precision solver was invoked in the Fluent Launcher to start of the meshing process. A
single core is used for meshing, and 4 cores will be used for the Fluent solver.
1 2 3 4
4
Fluent Meshing (cont’d)
5 6 7 8
5
Fluent Mesh
• The mesh is a combination
of hexahedral and
polyhedral elements.
• Mesh summary:
‐ Cell count: 109,522
‐ Orthogonal quality: 0.22
6
Step 1: Modeling fluid flow
Fluent Setup
• This section reviews the problem set-up for steady-state flow with water
as the fluid. The set-up begins with a meshed model, either using the
mesh in the WB archive or a custom mesh.
• Using the WB archive:
‐ Unzip the project archive by opening Workbench 2020R2, and then clicking on File -> Open
-> <select Workbench archive>. Workbench will unzip the file to a location on the
computer storage drive.
‐ Double click on Cell B3 (Setup) and launch Fluent using at least 4 cores (Solver processes).
Turn on the Double-Precision solver and click Start to open Fluent
‐ If a pop-up appears notifying “Key Behavioral Changes”, click Ok to proceed
• Custom mesh:
‐ Open the Fluent Setup cell with the updated mesh.
8
Fluent setup – Domain
• In the “Domain” tab, click on Check -> Perform Mesh Check to ensure
that there are no negative volumes in the mesh. The minimum mesh
size is 2.5e-9 m3
• Click on Quality -> Evaluate mesh quality to check orthogonal quality.
It should report a minimum orthogonal quality of 0.22, which is
greater than the suggested minimum of 0.15, and is indicative of a
good quality mesh
• Go to Physics tab -> Solver -> General, and set all solver settings using
default values
‐ Type: Pressure-based
‐ Velocity Formulation: Absolute
‐ Time: Steady
• Go to Physics tab -> Solver subsection -> Operating conditions
‐ Set Operating pressure 101325 and reference pressure location x = 0.104, y = -0.15, z = -
0.003
• This sets the outlet pressure as 101325 Pa (1 atm)
‐ Turn on Gravity, and use a value of -9.81 for the Y-component
9
Fluent setup – Models and materials
• Under Physics -> Models, turn on the Energy equation
• Go to Physics -> Models -> Viscous
‐ Change the model to k-epsilon, Realizable, Standard wall functions
‐ Leave other settings unchanged
• Go to Physics -> Materials -> Create/Edit Materials
‐ Select Fluent Database. This will open the Fluent Database Materials
window
‐ Select Material Type -> Fluid, and then scroll down to the bottom of
the list. Select water-liquid (h2o<l>) and click on Copy and then Close
the pop-up window. Click Close once again to the Credit/Edit
Materials panel
‐ Expand the Materials-> in the Tree structure in Outline view on the
left will show two materials: “air” and “water-liquid”
• Air will have to be deleted from this list, as we are going to use water as the operating
fluid
• This will be done by first replacing all the fluid domains in the cell zone conditions
with water instead of air, and then coming back to the materials panel to delete air
10
Fluent setup – Cell zone conditions
• Click on Physics -> Zones -> Cell Zones
‐ This will open the cell zone conditions in the Task Page in the middle of the
Fluent window
• Click on the Toggle tree view button change the selection from “List
view” to “Zone type”
‐ This will change the zones and show all the fluid zones in the domain
• Double click to select and open the first fluid domain “fluid” shown
highlighted
‐ This will open the zone – fluid as shown
‐ Change the selection of material from “air” to “water-liquid”
‐ Click on Apply and Close to save and exit the pop-up window
‐ Repeat this for all the domains in the Cell zone conditions panel and change
all the materials from “air” to “water-liquid”
11
Fluent Setup – Porous media cell zone
• The porous medium and laminar flow setup will be
done in the domain labeled “fluid_porous_zone”
• Double click on the “fluid_porous_zone” to open the
zone properties box
‐ Select Laminar zone and Porous zone in the selection
boxes of the zone window
‐ Go to the Porous Zone tab and change the following
values:
• Viscous resistance: 425000000000 for each direction
• Fluid porosity: 0.35
‐ Leave other settings unchanged
‐ Click on Apply and Close to save and exit the pop-up
window
12
Fluent setup – Deleting air material
• The air material is no longer needed and can be
deleted as follows.
• Double-click the Materials in the Outline View
tree on the left to expand the Materials list
‐ This will open all the materials in the Task Page
• Left click on “air” material to select it, and then
click Delete at the bottom of the Task Page to
delete air from the list
‐ If you are unable to delete air from this list, then
one or more fluid zones still contains air. Please go
back to the fluid zone panel (previous slide) to
ensure that all the domains contain “water-liquid”
as the fluid material
‐ After air is deleted, the panel will appear as shown
on the right
13
Fluent setup – Boundary conditions
• The inlet flow rates will now be set
• Go to Physics tab -> Zones -> Boundaries to open
the Boundary Conditions panel in the Task Page
• Select “inlet1” by double-clicking “inlet1”
boundary condition
• Under the momentum tab, use a velocity
magnitude of 0.25 m/s
‐ Leave all other settings unchanged
• Click on Apply and Close to save and exit the pop-
up window
• Repeat this for other three inlets, by setting a
value of 0.25 m/s at each of those locations
14
Fluent Setup – Solution settings
• Go to Solution tab -> Solution -> Methods
‐ This will open the Task Page where the Solution methods will
be set
• Change to the following settings
‐ Pressure Velocity Coupling Scheme: Coupled
‐ Gradient: Least squares Cell Based
‐ Pressure: PRESTO!
‐ Momentum, Turbulent KE, Turbulent DR, Energy: Second Order
‐ Turn on Psuedo Transient, Warped-Face Gradient Correction
and Higher Order Term Relaxation
15
Fluent setup – Report definitions
• Monitors will be set up at 4 locations to monitor velocities
which will be used to monitor convergence in addition to the
residual monitors
• To create a new report definition, go to Solution tab -> Reports
-> Definitions -> New -> Surface Report -> Area Weighted
Average
• Provide an appropriate name to the new report definition,
choose Field Variable -> Velocity -> Velocity Magnitude and
select all the outlets
• Under Options, choose Per surface
• Under Create, select both Report Plot and Print to Console and
set frequency to 10 (in order to reduce printing too frequently
to the screen)
• Click Ok at the bottom to close this window
16
Fluent setup – Solution initialization and run
• To initialize the flow solution:
‐ Go to Solution -> “t=0 Initialize” to initialize the
flow field using the Hybrid initialization option
• Input the simulation run parameters:
‐ Go to Solution -> Run Calculation and enter a value of 2500 for
number of iterations
• Save the project before starting the simulation:
‐ Click File -> Save Project to save the workbench project
• Click on Solution -> Run Calculation -> Calculate to
start the simulation of the flow field
‐ The solution will converge after about 461 iterations. The
default value for the convergence criteria can be reduced to
improve convergence.
‐ Go to Solution -> Reports -> Residuals and decrease the Absolute
Criteria (default value = 1e-3).
17
Step 2: Modeling tracer
transport through the
column
Species transport
• In this section, a tracer (species) with similar properties as the primary fluid
will be introduced to study tracer motion through the column. The tracer
will follow the flow field that was determined in the previous section.
Inlet Tracer Concentration Profile
• While solving for the transport of the secondary species, the primary flow
equations will be suppressed, i.e. the tracer flow will be studied in a frozen 0.0012
flow field of the primary species.
0.001
mass fraction of tracer
‐ The solution method will be switched from a steady-state to a transient flow to
study the time duration of the tracer through the column 0.0008
‐ This will speed up the simulations since fewer equations are being solved. 0.0006
• Two different approaches could be used to solve this problem: 0.0004
‐ A user-defined scalar (UDS) can be used to introduce the tracer 0.0002
‐ Using a species transport approach, which is the option described in this tutorial
0
• This tutorial will use a profile file (injection.prof), which is included with the 0 0.5 1 1.5 2 2.5 3 3.5
time (seconds)
tutorial files. Inspection of the profile file (which can be opened in any text
editor) shows that the tracer is introduced between 1.0 and 1.2 seconds, and
the concentration of the tracer maxes out at 0.001 (mass fraction)
19
Species transport setup – Change to transient flow
• Switch from a steady-state to a transient simulation:
‐ Physics tab -> General -> Time (in Task Page) -> Select Transient radio button
• Additionally, it is a typically desirable to see the time in the graphics
area as the simulation is running, and that is done by activating the
titles visibility:
‐ File -> Preferences -> Appearance -> Titles (check mark on)
20
Activating species transport
• Enable the Species transport model:
‐ Physics tab -> Models -> Species -> changing radio button to Species Transport in the pop-up
window that opens
‐ Under Options, select Inlet Diffusion
‐ Click Apply and Ok to close this pop-up window
• This setup requires the setting up a tracer material that has identical
properties to the primary fluid. This can be done by duplicating water and
naming the secondary species “tracer”:
‐ Go to Physics tab -> Materials -> Create/Edit which will open a pop up.
‐ This pop-up will be pre-filled with the existing fluid material, i.e. water-liquid
‐ Change the material Name to “tracer” and Chemical Formula to “tracer”. Leave all other
properties unchanged.
‐ Click Change/Create at the bottom of the window.
‐ This will open another pop-up asking to change/create mixture and overwrite water-liquid.
Click No on this window.
‐ Select Close on the earlier Create/Edit Material window
• The Materials panel (Outline View tree) should now indicate the presence of
two fluids: “tracer” and “water-liquid”
21
Modifying the mixture template
• A mixture containing both “water-liquid” and “tracer” must now be created.
This mixture should contain only these two components, i.e. all the other
materials will be deleted
‐ Go to the Outline View tree on the left and scroll down to Setup -> Materials -> Mixture -> mixture-
template (double click to open Create/Edit Materials of the mixture template).
‐ Click on the Edit button next to Mixture species
‐ Select “tracer” under available materials and then click Add to add “tracer” to Selected Species
‐ Repeat the above steps for h20<l>
• Selected species should now include h2o, o2, n2, tracer, and h20<l>:
‐ Click “o2” and the click remove to delete it from the selected species list
‐ Repeat for “h2o” and “n2”
• The final selection under selected species should contain only tracer and h20<l>
• h20<l> should be at the bottom of the list. If that is not the case, click on h20<l>
and click on last species button to push it to the bottom of Selected species list
• Click Ok button at the bottom of this pop-up to return to the Create/Edit
Materials window
22
Modifying the mixture template (cont’d)
• Make the following changes to the mixture
template
‐ Density: volume weighted mixing law
‐ Cp: mixing law
‐ Thermal Conductivity: mass weighted mixing law
‐ Viscosity: mass weighted mixing law
‐ Mass diffusivity: 9.5e-10
• Click Change/Create and then Close to exit this
window
• Under the Mixture material in the Outline view
tree, there should be two materials present
under Mixture: “template – tracer” and “water-
liquid”
23
Tracer profile
• The velocity inlet will be modified to account for the tracer
injection into the domain. This will be done by first reading
the profile file and then assigning the appropriate species
concentration at the inlet locations
• To read the profile file:
‐ Go to Physics tab -> Zones -> Profiles
‐ In the pop-up window that opens, click on the Read button, browse to
“injection.prof” and select the file for reading into the Fluent profiles
section
‐ Click Ok
• NOTE: the profiles window should now show the tracer profile with two fields – time and tracer
‐ Click Apply and then Close to exit out of this window
24
Modifying the inlet to introduce tracer flow
• The tracer concentration that was read via the profile file will now
be used to modify the inlet boundary condition:
‐ Click on Physics tab -> Zones -> Boundaries
• This will change the Task Page to show all the Boundary Conditions
‐ Double-click “inlet1” to start modifying the species concentration flowing
through the first inlet.
‐ Select the Species tab
• Go to Species Mass Fractions -> Tracer -> and select the “tracer-profile-tracer” option from the drop-
down menu
• Click Apply to modify the species concentration using the profile file
• Click Close to close the “inlet1” pop-up window
• Repeat the above steps to use the tracer inlet profile for “inlet2”,
“inlet3” and “inlet4”
25
Turning off the flow equations
• The flow, turbulence, and energy equations are deactivated since the
tracer flow will be solved using a frozen flow field approach
‐ Go to Solution tab -> Controls -> Equations (from the Task Page)
‐ In the pop-up panel, deselect all equations except the “tracer” equation
‐ Click Ok to close the equations pop-up window
26
Monitoring species at the outlet
• Species flowing through the outlet will need to be monitored to
understand when the tracer species is exiting the column. This can be
accomplished by adding a new report definition.
• To add a species monitor at each outlet:
‐ Go to the Solution tab -> Definitions -> New -> Surface Report -> Mass
Weighted Average
‐ Give a new name to the report definition
‐ Under Options, select Per Surface
‐ Under field variable, select Species -> Mass fraction of tracer
‐ Under surfaces, select all the outlets
‐ Under Create, select Report File, Report Plot, Print to Console
‐ Click Ok to save and exit out of this window
• To monitor species travel on the domain interior, one can create cross-
sectional plane surfaces, scenes, and animations to create recordings of
the tracer as it is moving through the column. The movie generation
steps are not described in this tutorial.
‐ A final movie showing the movement of the tracer through the domain is included with the
archive however.
27
Setting time variables and run
• Go to Solution tab -> Run Calculation ->
‐ Set time step size: 0.05 seconds
‐ Number of time steps: 1200 (for a total of 1200*0.05 = 60 seconds of flow time)
• Save Project
• Run Simulation
‐ Click on Calculate
28
Results
• Sample images show the
tracer injection and
advancement through the
column at different time
intervals along x=0 and z=0
cross-sectional planes
• The lower image shows the
mass fraction of the tracer at
the outlet plotted against
time. The maximum mass
fraction of tracer reported at
each of the outlet is 2.5e-5,
which occurs at
approximately 4 seconds
after tracer is introduced
into the column
29
