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Process Simulation
Once we have established the block flow and started filling in the main
vessels, heat exchangers, pumps, etc. we want to develop a mass and
energy balance for the process so we can start evaluating the process in
more detail
The simulation is also the starting point for equipment design, as it will
set the flow rates and duties for process equipment
In most companies, mass and energy balances are developed using a
process simulator such as AspenPlus, ChemCad, ProII or UniSim. Each
program has its own idiosyncracies, but they have many common
features. Examples will be given in both AspenPlus and UniSim.
Note that the simulation should come after you know whats in the PFD,
but often its an iterative process to get both
Process Simulation
Structure of process simulators
Components and physical property models
Modeling reactors
Modeling separations
User models
Recycles & convergence
Optimization
2012 G.P. Towler / UOP. For educational use in conjunction with
Towler & Sinnott Chemical Engineering Design only. Do not copy
Convergence &
optimization
sub-routines
Physical
property data
Executive Program
Thermodynamics
sub-routines
Cost data
Graphical User
Interface (GUI)
Click here
Basis Environment
Enter
components
Enter
reactions
Select
property
package
Specify
stoichiometry
Basis Environment
Enter
reactions
Specify conversion
Click here
Object Palette
Unit
operations
General
reactors
Separator
models
Spreadsheet
User can
select
operations
from the
palette and
drag and
drop to the
PFD
Adjust, Set,
Recycle
Dynamics functions
2012 G.P. Towler / UOP. For educational use in conjunction with
Towler & Sinnott Chemical Engineering Design only. Do not copy
Click here
Brings up all the basic
stream data such as
temperature, pressure,
flow rates, etc. in one
screen
Sub-Flowsheets
Define a report
Process Simulation
Structure of process simulators
Components and physical property models
Modeling reactors
Modeling separations
User models
Recycles & convergence
Optimization
2012 G.P. Towler / UOP. For educational use in conjunction with
Towler & Sinnott Chemical Engineering Design only. Do not copy
Always include any compound that has a specified limit in the product
Always include any compound that has a specified limit in any process feed
Always include anything formed in side reactions or consecutive reactions
Always include anything with significant HS&E concerns
Usually include anything that is present at >2% (by mole or mass)
Usually do not include isomers unless required by the process
Usually try to have < 40 pure components
Pseudocomponents
Crude Oil Boiling Curve
Volume % distilled
100
50
0
50
1050
Temperature (F)
Pseudocomponents
Crude Oil Boiling Curve
Volume % distilled
100
50
0
50
1050
Temperature (F)
Salts
Ionic compounds in the presence of water must be treated as electrolytes
and require special phase equilibrium models
User Components
Users occasionally need to add components that
are not included in the component library
Examples:
Create Hypo
Component
Enter or estimate
properties
Start
T < 250 K
Use G-S
Y
Y
H2
present
Use P-R
or R-K-S
Hydrocarbon
C5 or lighter
N
Use B-W-R
or L-K-P
Use G-S
Sour Water
Y
Electrolytes
Y
P < 200 bar
N
0<T<750K
Use R-K-S
N
Y
Use
electrolyte
N
Y
Use sour
water system
H2
present
T < 250 K
Use G-S
or P-R
Polar or
Hydrogen
bonding
P < 4 bar
T < 150C
Y
i
experimental
data
Y
Use UNIFAC to
estimate
interaction
parameters
Two
Liq phases
Y
Use NRTL
or UNIQUAC
Why?
2012 G.P. Towler / UOP. For educational use in conjunction with
Towler & Sinnott Chemical Engineering Design only. Do not copy
Process Simulation
Structure of process simulators
Components and physical property models
Modeling reactors
Modeling separations
User models
Recycles & convergence
Optimization
2012 G.P. Towler / UOP. For educational use in conjunction with
Towler & Sinnott Chemical Engineering Design only. Do not copy
Reactor Models
CSTR, PFR
Gibbs reactor
Yield reactor
Conversion reactor
Equilibrium reactor
OK if you know the kinetics and dont have many side reactions or contaminants
Can be combined to model real types of mixing
Real reactors can often be built from a combination of model reactors, e.g.
conversion then equilibrium
Shift
Reactor(s)
Compression
PSA
H2
Steam
CO2
Methane
Fuel
CO2 Removal
Partial oxidation:
CH4 + 0.5 O2 CO + 2 H2
Strongly exothermic
Reduces hydrogen yield and requires expensive oxygen feed
RGibbs
REquil
Process Simulation
Structure of process simulators
Components and physical property models
Modeling reactors
Modeling separations
User models
Recycles & convergence
Optimization
2012 G.P. Towler / UOP. For educational use in conjunction with
Towler & Sinnott Chemical Engineering Design only. Do not copy
Distillation Models
Shortcut columns
Assume constant relative volatility
Useful for setting up problems, getting initial estimates of minimum reflux and number of
trays and checking feasibility of specs
Not good for non-ideal mixtures
Use to initialize complex columns
Rigorous Columns
Solve stage-to-stage
Allow column sizing
Can be used for absorbers, strippers, distillation, extraction, etc.
Allow intermediate condensers, reboilers, side streams, side strippers, etc.
Distillation Example
(Example 4.6)
With good estimate of reflux ratio and number of trays, convergence is fast
2012 G.P. Towler / UOP. For educational use in conjunction with
Towler & Sinnott Chemical Engineering Design only. Do not copy
Toluene in bottoms
Poor initialization
Use shortcut column to confirm R > Rmin, N > Nmin
Remember stage efficiency is typically 0.7 or less
Remember to allow for some pressure drop across the trays
Process Simulation
Structure of process simulators
Components and physical property models
Modeling reactors
Modeling separations
User models
Recycles & convergence
Optimization
2012 G.P. Towler / UOP. For educational use in conjunction with
Towler & Sinnott Chemical Engineering Design only. Do not copy
User Models
User may need to add custom models to the
simulation
Detailed reactor models
Novel unit operations
UniSim Spreadsheet
The UniSim
spreadsheet
can be used
to build
simple user
models of
operations
that are not
on the palette
Allows import
and export
from cells to
streams
Functionality
is basic
AspenPlus
has full MS
Excel
2012 G.P. Towler / UOP. For educational use in conjunction with
Towler & Sinnott Chemical Engineering Design only. Do not copy
Select from
palette
Enter code
Process Simulation
Structure of process simulators
Components and physical property models
Modeling reactors
Modeling separations
User models
Recycles & convergence
Optimization
2012 G.P. Towler / UOP. For educational use in conjunction with
Towler & Sinnott Chemical Engineering Design only. Do not copy
1
3
Recycle
of B
Reactor
Lights
5
Product
Estimate
Feed B
Feed A
Update
3a
3b
Recycle
of B
Reactor
Lights
5
Product
1
3
Recycle
of B
Reactor
Lights
5a
5b
Product
Convergence Problems
Results that are unconverged or converged with
errors cannot be used for design
If convergence is slow then:
Check specifications are feasible
Use hand calculations or simplified models
Gas Recycle
Make-up
gas
Purge
Feed
Reactor
Product
Process Simulation
Structure of process simulators
Components and physical property models
Modeling reactors
Modeling separations
User models
Recycles & convergence
Optimization
2012 G.P. Towler / UOP. For educational use in conjunction with
Towler & Sinnott Chemical Engineering Design only. Do not copy
Adjust Specifications
Flowsheet Optimization
Most of the simulators allow optimization inside
the program
AspenPlus manual recommends:
1. Converge the flowsheet first
2. Carry out a sensitivity analysis and only optimize the variables that have
high impact on the objective function
3. During the sensitivity analysis, see if the optimum is broad or sharp
Questions ?