SimCentral™ Simulation Platform
C1 - Water Methanol Separation
Version 4.1
December 2019
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Acknowledgements
CSPARSE
To analyze and report proper variable specification, SimCentral Simulation Platform makes use of
CSPARSE, a library of direct methods for sparse linear systems by Timothy Davis. CSPARSE is free
software and is distributed under the GNU Lesser General Public License
(http://www.gnu.org/licenses/lgpl.html) as published by the Free Software Foundation.
The source code for CSPARSE is available at
http://people.sc.fsu.edu/~jburkardt/c_src/csparse/csparse.html.
KLU
SimCentral Simulation Platform uses KLU as its linear equation solver. KLU is an open-source solver
package with a focus on solving sparse linear systems of equations. Timothy A. Davis distributes KLU as
part of the SuiteSparse software (http://www.suitesparse.com) under the GNU Lesser General Public
License and a University of Florida copyright.
SimCentral™ Simulation Platform C1 - Water Methanol Separation
Contents
Acknowledgements ...................................................................................................... 3
Water-Methanol Separation ......................................................................................... 7
Revision Log .......................................................................................................................................7
Summary .............................................................................................................................................7
Process Description ............................................................................................................................9
Simulation Model .............................................................................................................................. 10
Library ........................................................................................................................................ 12
Fluids ......................................................................................................................................... 12
Mode Summary.......................................................................................................................... 12
Process Mode ............................................................................................................................ 13
Fluid Flow Mode ......................................................................................................................... 16
Dynamics Mode ......................................................................................................................... 16
Results ............................................................................................................................................. 16
Results Process Mode ............................................................................................................. 16
Dynamics Mode ......................................................................................................................... 17
Snapshots .................................................................................................................................. 21
Excel Report .............................................................................................................................. 22
References ................................................................................................................................. 22
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Water-Methanol Separation
Revision Log
Date Who Change
14 Jul 2017 DK Initial draft for first release.
Please note that from time to time we make changes to SimCentral Simulation Platform and the example
simulations. These changes may not be reflected in this document for every SimCentral Simulation
Platform software release. There may be modeling details that are different, screenshots that do not
match, and numerical answers that are different. We will update the examples in a future version of
SimCentral Simulation Platform.
Summary
This example demonstrates how you can use SimCentral Simulation Platform to design a distillation
column to separate methanol from a water-methanol mixture. We provide two individual simulations, C1
- Water Methanol Separation and C1 - Water Methanol Separation Detailed Engineering, which illustrate
how to approach the separation. The C1 - Water Methanol Separation simulation illustrates the
conceptual engineering in Process mode. The C1 - Water Methanol Separation Detailed Engineering
simulation illustrates the detailed engineering. It is a continuation of the first simulation and provides for
both the detailed steady-state equipment design in Process mode and the process strategy validation in
Dynamics mode. We provide these simulations with the following objectives in mind:
Design a distillation column that separates methanol and water into products with required purity.
Demonstrate how to trade specifications for different design requirements.
Demonstrate how to migrate a conceptual design simulation to a detailed design simulation.
Demonstrate how to model external condenser and reboiler circuits for detailed engineering.
Validate the process control strategy.
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The following figures illustrate the two different water-methanol separation simulations. Figure 1 shows
the C1 - Water Methanol Separation simulation as a conceptual design model. Figure 2 shows the C1 -
Water Methanol Separation Detailed Engineering simulation as a detailed engineering model.
Figure 1: Conceptual Design Model
Figure 2: Detailed Engineering Model and Dynamic Simulation
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The Column model addresses both conceptual and detailed engineering. For conceptual engineering,
we model the water-methanol separation process with a single column model representing both
condenser and reboiler duties on the top and bottom stage. We then use built-in Column features to
migrate this model to an extended, detailed simulation that models the condenser and reboiler externally.
The extended model enables more detailed equipment design, reports utility requirements, and allows
for pipe sizing. We also perform flow analysis in Fluid Flow mode and dynamic simulation in Dynamics
mode for the extended model. Both simulations report identical results in Process mode regarding the
separation and the internal column profiles.
Process Description
A water-methanol feed enters the column at 1430 kmol/h with 29% methanol. The column includes 13
stages, a water-cooled total condenser and a steam-heated thermosiphon reboiler. The feed location is
at stage 7. The target purity is 96% methanol in the distillate.
The overhead condenser completely condenses the column overhead by using cooling water on the tube
side of a shell and tube heat exchanger. A vent valve on the reflux drum removes any non-condensables.
A pump returns the reflux drum liquid as reflux and as produced liquid distillate.
The column includes a sump, which supplies the bottoms product and feeds a thermosiphon reboiler that
uses condensable steam supplied to the shell side of a shell and tube heat exchanger. Natural circulation
pushes the product flow through the thermosiphon reboiler, which partially vaporizes the product flow
before it returns to the column.
The following table provides a summary of the design criteria for the simulation model.
Table 1: Design Criteria
Variable SI US Refining
Feed flowrate 1430 kmol/h 3152 kmol/h
Required distillate methanol purity 0.96 fraction 0.96 fraction
Cooling water supply pressure 150 kPa 7.1 psig
Cooling water supply temperature 25 °C 77 °F
Cooling water return temperature 50 °C 122 °F
Steam supply pressure 475 kPa 54.2 psig
Steam supply temperature 150 °C 302 °F
Steam return temperature 120 °C 248 °F
Column flooding factor 0.78 fraction 0.78 fraction
Tray pressure drop 2 kPa 0.29 psi
Column top pressure 101.325 kPa 0 psig
Target reboiler vaporization 0.3 fraction 0.3 fraction
Condenser heat transfer coefficient 0.137 kW/m2-K 24.13 BTU/h-ft-F
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Variable SI US Refining
Reboiler heat transfer coefficient 0.068 kW/m2-K 12.03 BTU/h-ft-F
We design the control scheme according to the recommendations provided in Distillation Operation by
1
Henry Kister . We apply the following process control strategy:
A flow controller controls the column feed flow.
We control the pressure on the top tray of the column by manipulating the cooling water supply to the
overhead condenser.
We control the reflux drum level by manipulating the distillate product.
We control the column sump level by manipulating the bottoms product.
We control the temperature on stage 9 of the column by manipulating steam supply to the shell side
of the reboiler.
Simulation Model
The following section provides a high-level view of both simulation models. See Process Mode for a
detailed workflow description.
Conceptual Engineering
The conceptual design model (Figure 1) consists of a Source, a Column, and two Sinks that represent
the destinations for the distillate and bottoms products. We model the condenser and reboiler as
additional top and bottom stage duties that are internal to the column by setting the Condenser and
Reboiler parameters to Internal. We set the Internals parameter to Trays so that the column includes
basic hydraulic tray sizing and rating calculations according to Fair’s entrainment flooding correlation for
24-inch tray spacing. We initially size the stages by assuming 78% tray flooding and setting the
Hydraulics parameter to Sizing. The Dcol variable then reports the maximum stage diameter.
Detailed Engineering
The extended simulation for detailed engineering (Figure 2) utilizes additional features, including
hydraulic calculations. We construct it by using external condenser and reboiler circuits. We now supply
reflux and reboiler return flow externally by setting the Condenser and Reboiler parameters to External.
We make similar declarations for the column sump. To ensure that the internal vapor traffic is identical to
that of the conceptual model, we quantify the sump’s reboiler draw by using the RoutFrac variable and
base it on a 30% vaporized reboiler return.
We also rate the column by setting the Hydraulics parameter to Rating, which uniformly sets the
calculated Dcol variable for all stages. The FF array variable reports the individual flooding factors for the
trays.
The overhead condenser circuit consists of a heat exchanger model with cooling water on the tube side.
We calculate the required flowrate needed to completely condense the overhead product by specifying
the process-side vapor fraction as zero and the cooling water return temperature at the design condition
of 50°C. SimCentral Simulation Platform calculates the required cooling water flow and exchanger duty.
The following table illustrates the specified variables by default and the modified arrangement to meet
design conditions.
Table 2: Specifications for Overhead Condenser and Cooling Water Supply
Default Specifications Modified Specifications
Variable
Status* Value Status* Value
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Default Specifications Modified Specifications
Variable
Status* Value Status* Value
COND.Duty 0 kW 10,723 kW
COND.Tto 25°C 50°C
COND.VFso 0.1 fraction 0 fraction
CW.W 3,600 kg/h 369,506 kg/h
*A indicates that the variable is calculated and a indicates that the variable is specified
The fully condensed overhead condensate flows to the reflux drum where vapor can flow through a vent
valve (XV6) and we pump and split the remaining liquid product into reflux and distillate streams. Since
the feed into the reflux drum is all liquid and our feed does not include any non-condensable
components, the vent valve flow is zero and we cannot size the control valve Cv. Therefore, we use an
arbitrary valve Cv of 10. We specify the valve Cv and calculate the valve position, ManPos.
The following table illustrates the variable specification configuration for valve XV6 in order to achieve
this.
Table 3: Specifications for Valve XV6
Default Specifications Modified Specifications
Variable
Status* Value Status* Value
DP 5 kPa 5 kPa
Cv 0 10
ManPos 1 fraction 0 fraction
*A indicates that the variable is calculated and a indicates that the variable is specified
In Process mode, we calculate that the position of the valve is closed based on zero flow. However, it is
good engineering practice to keep the valve open. After you transition to Fluid Flow mode, you should
specify the valve position as slightly opened by setting the ManPos variable to 0.5.
We calculate the thermosiphon reboiler flow to achieve the required reboiler duty. We assume the typical
thermosiphon reboiler return is 30% mole fraction vapor and the steam is supplied at 475 kPa and
150°C. To ensure complete condensation of the steam supplied to the thermosiphon reboiler, we specify
the steam outlet temperature to be sub-cooled at a design temperature of 120°C instead of specifying the
vapor fraction of the exiting steam, which would calculate the dew point temperature.
The following table illustrates the default specifications in the reboiler and the steam supply as well as the
modified specifications to meet the design conditions.
Table 4: Specifications for Thermosiphon Reboiler and Steam Supply
Default Specifications Modified Specifications
Variable
Status* Value Status* Value
REB.Duty 0 kW 11,165 kW
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Default Specifications Modified Specifications
Variable
Status* Value Status* Value
REB.VFso 0 fraction 0 fraction
REB.VFto 0 fraction 0.3 fraction
HotSteam.W 3,600 kg/h 18,935 kg/h
*A indicates that the variable is calculated and a indicates that the variable is specified
Library
This simulation uses the Process, Controls, and Fluids libraries.
Many of the features and aspects specific to the Column model are also introduced in the Column’s Help
section, which you can access by right-clicking the Column icon on Process library, and then clicking
Help.
Fluids
This simulation uses a custom VLE compositional fluid named C1Feed, which we model by using the
Non-Random Two-Liquid (NRTL) method.
We simulate the condenser cooling water with the Cooling Water fluid in the Fluids Library.
We simulate the reboiler steam with the IF97 steam fluid in the Fluids Library.
Mode Summary
The following table includes the mode summary for both the conceptual and extended simulation to
illustrate their differences. We use Fluid Flow mode only as an intermediate step for moving the extended
simulation from Process mode to Dynamics mode. Therefore, we do not include it in the mode summary.
Process Process (Extended) Dynamics (Extended)
(Conceptual)
Purpose Create a heat and Create a heat and material Validate the process control
material balance. balance and design the strategy.
column, reboiler, and
condenser equipment.
Column Calculate and check Determine the column Perform stage-wise
the number of stages diameter. dynamic mass and energy
and reflux ratio. balances to calculate the
pressure and stage
compositions.
Source (Feed) Set the feed Set the feed conditions. Introduce the change in
conditions. feed conditions.
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Process Process (Extended) Dynamics (Extended)
(Conceptual)
Source (CW) N/A Set the pressure and Set the pressure and
temperature of the cooling temperature of the cooling
water. water.
Source (Hot Steam) N/A Set the pressure and Set the pressure and
temperature of the steam. temperature of the steam.
Condenser N/A Set the water-side outlet Calculate the duty from the
temperature and the process flow, water flow,
process-side outlet quality and surface area.
to calculate the required
heat duty, area, and
cooling water.
Reflux Drum N/A Separate the vapor and Calculate the drum
liquid. pressure and liquid level.
Reboiler N/A Set the shell-side and Calculate the duty from the
tube-side qualities to steam flow and heat
calculate the pressure and transfer surface.
reboiler steam supply.
Supply the boilup return
into column.
Sink Specify the desired Specify the desired Set the boundary pressure
product composition. product composition. and report the product
composition.
Process Mode
The purpose of Process mode for the conceptual model is to determine the number of stages and reflux
requirements. The purpose of Process mode for the extended model is to design the condenser and
reboiler circuits, and to define a simulation that can be taken to dynamics.
Conceptual Simulation Workflow
We used the following workflow to build the conceptual design model in Process mode:
1. In Process Mode, build an initial steady-state simulation by connecting a source with the desired
feed conditions to a column.
2. In the Column, set the number of stages to 13 by adjusting the NStages parameter and specify the
feed stage to be 7 by adjusting the FeedStage parameter.
3. Change the Condenser parameter from None to Internal.
The column now uses the default specifications for RefluxRatio and VFCond, as shown in the
following table.
Table 5: Specifications for an Internal Condenser
Default Specifications
Variable
Status* Value
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Default Specifications
Variable
Status* Value
RefluxRatio 1.0
VFCond 0.0
*A indicates that the variable is calculated and a indicates that the variable is specified
4. Change the Reboiler parameter from None to Internal.
The column now uses the default specification for BoilupRatio, which is equal to 1.0.
5. Create Sink models for the overhead and bottoms products and connect them to the Column.
6. Set the pressure drop of each stage, DPStage, to 2.0 kPa.
7. Set the column top pressure, Ptop, to 101.325 kPa.
8. Set the pressure drop of the condenser, DPCond, and the pressure drop of the reboiler, DPReb, to
1.0 kPa.
9. After connecting the appropriate product streams, set the Setup parameter to Solve to invoke
rigorous calculations.
10. Set the Contact variable to 1.
When the Contact variable is set to 0, the vapor and liquid phases are not in contact with one another
and completely bypass each other. This makes the simulation very easy to solve with uniform
profiles for vapor and liquid flow. This intermediate solution is an initial estimate for a rigorous
simulation where the Contact variable is set to 1.
11. To meet the design requirements for methanol composition in the product, exchange the RefluxRatio
specification with the distillate methanol composition specification, DIST.z[METHANOL].
The following table illustrates the desired configuration:
Table 6: Specifications to Set the Desired Distillate Product Purity
Default Specifications Modified Specifications
Variable
Status* Value Status* Value
T1.RefluxRatio 1.00 1.48
DIST.z[METHANOL] 0.84 0.96
*A indicates that the variable is calculated and a indicates that the variable is specified
12. Change the Column’s Internals parameter to Trays, which provides the holdup volumes essential for
dynamic simulation. The Trays configuration also calculates the preliminary tray diameters by using
the Fair correlation for the entrainment flooding factor.
Extended Simulation Workflow
The following steps progressively migrate the existing conceptual design simulation into one that can
serve for detailed design and dynamic simulation.
1. Add a feed valve between the source and column.
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To maintain the feed location and preserve the existing calculations performed by the column, we
recommend that you disconnect the stream between the Source and the Column from the Source
and connect it to the Out port of the feed valve. Then, connect a new stream from the Source to the
In port of the feed valve.
2. In the Column, change the Condenser configuration from Internal to External.
The condenser on the column icon disappears. However the reflux properties, including molar flow
rate, enthalpy, and composition, remain in the Column until you connect a stream to the reflux port.
3. Add a Heat Exchanger to model the condenser and connect it to the Column’s overhead vapor port
Vout. Add a Source to supply the cooling water. Do the following to set up the condenser system:
a. Model the Condenser as a Counter Flow Heat Exchanger by changing the Icon parameter to
CounterFlow. Name the condenser COND.
b. Change the UOption parameter to Film to calculate the overall heat transfer coefficient by using
the shell-side and tube-side heat transfer coefficients. The shell-side and tube-side heat transfer
coefficients are calculated based on the mass flow supplied to the heat exchanger.
c. As we did in the conceptual model, set the pressure drop across the exchanger to 1.0 kPa.
d. Add a Source to supply cooling water to the tube side at 25°C and 150 kPa.
e. Set the specification configuration for VFso, Tto, Duty, and CW.W according to Table 2 to solve
for the required cooling water supply.
f. Connect the Column’s Top_Pressure transmitter port to the Input port of a PID pressure
controller, which manipulates the cooling water supply valve.
4. Add a Drum to separate the distillate product from the vented gas, a Pump to pump the liquid
distillate product, and a Header to split the condensates into reflux and distillate. Name the Drum
RefluxDrum.
5. Add a valve to the vapor product line and set the specification configuration according to Table 3.
For best engineering practice, we recommend that you open the valve when you change the
simulation to Fluid Flow mode.
6. Close the condenser circuit by connecting the reflux product from the Header to the Column’s Rin
port.
7. In the Column, change the Reboiler parameter from Internal to External.
The reboiler on the column icon disappears. However the boilup properties, including molar flow
rate, enthalpy, and composition, remain in the Column until you connect a stream to the boilup port.
8. Add a heat exchanger to model the reboiler and connect its tube side to the column sump’s Rout
port. Do the following to set up the reboiler system:
a. Model the Reboiler as a Counter Flow Heat Exchanger by changing the Icon parameter to
CounterFlow. Name the reboiler REB.
b. Change the UOption parameter to Film to calculate the overall heat transfer coefficient by using
the shell-side and tube-side heat transfer coefficients. The shell-side and tube-side heat transfer
coefficients are calculated based on the mass flow supplied to the heat exchanger.
c. Add a Source to supply Steam at 150°C and 475 kPa to the reboiler on the shell side.
d. Set the specification configuration for VFto, Tso, Duty, and HotSteam.W according to Table 4.
e. Add a valve to the steam supply, which we can control by using a temperature controller on
Stage 9 of the column.
9. Close the reboiler circuit by connecting the heat exchanger’s tube outlet to the column’s Bin port.
10. Add a valve to the Bottoms product stream.
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11. Change the Sump parameter to Single and connect a level controller to the Bottoms product valve.
12. Change the Column’s Hydraulics parameter from Sizing to Rating. The Sizing configuration
calculates the diameter of each stage while the Rating configuration takes the maximum calculated
stage diameter and specifies it for hydraulic calculations.
13. Set the Column’s InletPressures parameter to Balanced. This sets all inlet pressures to their
respective feed-stage pressures, which effectively removes one degree of freedom on each inlet
flow path. For this reason the simulation is over-specified by 3 degrees of freedom and you must free
up a pressure specification on each corresponding inlet line. Therefore, you must change the
specification status for the pressure drop variables (DP) in the feed valve, reflux valve, and the
reboiler so that they are calculated variables.
The simulation is now ready to transition to Fluid Flow and Dynamics mode. If any further design
changes are required, you can change the simulation back to Process mode to adjust design
conditions.
Fluid Flow Mode
The purpose of Fluid Flow mode is to serve as an intermediate calculation before running dynamic
cases.
Dynamics Mode
The purpose of Dynamics mode is to study and validate the controls strategies designed in Process
mode for a case when we increase the feed methanol concentration.
Results
Process Mode
The following table summarizes the stream properties for both the conceptual design simulation as well
as the extended simulation by displaying properties of the input and output streams for the Column.
Table 7: Stream Summary
Reboiler Return
MeOH_Water
Variable
BOTTOMS
HotSteam
UOM
Description
Reflux
DIST
CW
Mass Flow (W) kg/h 31,653 14,877 59,617 13,747 17,906 15,096 308,928
Mole Flow (F) kmol/h 1,430 473 3,309 437 993 837 17,148
Pressure (P) kPa 150 101 127 100 115 475 150
Temperature (T) °C 78 65 106 64.8 103 150 25
Vapor Fraction (VF) fraction 0.00 0.00 0.30 0.00 0.00 1.00 0.00
Methanol fraction 0.29 0.96 0.002 0.96 0.00
Composition
(z[METHANOL])
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Reboiler Return
MeOH_Water
Variable
BOTTOMS
HotSteam
UOM
Description
Reflux
DIST
CW
Water Composition fraction 0.71 0.04 0.998 0.04 1.00
(z[WATER])
The columns for the Reflux, Reboiler Return, HotSteam, and CW streams apply only to the extended
simulation model. The conceptual design simulation calculates the reflux and reboiler return internally
and does not use utility streams.
The VLT Profile plot shows the column vapor flow, liquid flow, and temperature across the column
stages.
Figure 3: Column Profile Plot
Dynamics Mode
The extended simulation model generates the dynamic mode results. We set up the Increase Methanol
Concentration scenario for dynamic analysis. This scenario increases the feed methanol concentration
from 29% to 33% by mole.
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When the methanol concentration increases, the change in density causes the feed flow rate to initially
drop before stabilizing back at the setpoint set by the feed flow controller (FC1). The temperature across
the column drops and the temperature controller at stage 9 (TC1) increases the hot steam supply, as
shown in the following figure.
Figure 4: Stage 9 Temperature and Steam Supply
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The column pressure increases due to the increased reboiler duty. More overheads are condensed and
the reflux drum level increases. The level controller at the drum (LC1) increases the distillate rate after an
initial oscillation, as shown in the following figure.
Figure 5: Distillate Rate and Reflux Drum Level
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At the same time, the level controller at the sump (LC2) lowers the bottom product rate after an initial
oscillation because the increased boilup reduces the amount of liquid reaching the sump, as shown in
the following figure.
Figure 6: Bottoms Rate and Sump Level
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The changes in feed quality do not have a significant impact on the product purity. The system maintains
the quality of methanol in the distillate at 95.8% instead of the design requirement of 96%, as shown in
the following figure. Note that we have significantly adjusted the scales to show the disturbance in the
product quality.
Figure 7: Product Compositions
In addition to the Increase Methanol Concentration scenario, we set up another scenario that runs
dynamics for 20 minutes to study any further changes. The following figure shows the list of scenarios in
this simulation.
Snapshots
This example includes different snapshots for the conceptual design simulation and the extended
simulation.
The conceptual design simulation includes two snapshots:
The Pro 1 snapshot keeps the column specified according to default specifications.
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The Pro 2 snapshot applies purity specifications on the distillate sink, and thus calculates the
required reflux ratio.
The extended model simulation includes an initial snapshot in Process mode:
The Pro 1 snapshot retains the key design conditions from the conceptual model.
Excel Report
The results for this simulation are summarized in the C1 – Water Methanol Separation.xlsx file. The
conceptual design results are displayed in one worksheet while the extended model results are shown in
another.
References
1. Kister, H.Z., Distillation Operation, McGraw-Hill, 1990, pp. 690-740.
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