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Aspen HYSYS :
Steady states and Dynamic Simulator
(Introduction)
TA : Ikhyun Kim
(onlysmile@pslab.snu.ac.kr)
Instructor : En Sup Yoon
Fall Semester, 2013
Seoul National University
Chemical Process Control & Design
(2/42)
Nonlinear algebraic equations:
where y R
n
is the vector of unknown process variables to be
solved for l, u R
n
are vectors of upper and lower bounds on the
process variables and : R
n
R
n
Sequential modular strategy is one approach to solving problem
especially tailored to the network structure of process flowsheets
Typically simultaneous solution of 100s~100,000s of equations
requires an iterative process.
Sequential Modular Strategy
for S-S Process Simulation
( ) 0 f
l u

y
y
Seoul National University
Chemical Process Control & Design
(3/42)
Gaussians elimination:
Given a linear system, Ax = b
Manipulate A|b to an upper-triangular form
Then, solve backwards from the k
th
row according to:
Sequential Modular Strategy
for S-S Process Simulation
Seoul National University
Chemical Process Control & Design
(4/42)
Example of Gaussians elimination:
And now x
3
= -1, x
2
= S, x
1
= 1 (problem solved)
Sequential Modular Strategy
for S-S Process Simulation
Seoul National University
Chemical Process Control & Design
(5/42)
Will it help if can we break the problem into a sequence
of smaller problems?
a. If computation time grows super linearly with problem size n
then solving a sequence of smaller problems is cheaper than
solving one big problem
b. For example, recall that Gaussian elimination is a cubic
function of the number of equations. If we can break the overall
problem into two subproblems:
n
2
3
+
n
2
3
< n
3
and a lot less effort is expended in achieving a solution
The sequential modular strategy exploits the topology(structure) of
the flowsheet to suggest a partitioning and precedence ordering
Sequential Modular Strategy
for S-S Process Simulation
Seoul National University
Chemical Process Control & Design
(6/42)
Solving recycle problems
a. d
b.
Sequential Modular Strategy
for S-S Process Simulation
Seoul National University
Chemical Process Control & Design
(7/42)
Solving recycle problems
a. Guess S5
b. Given S1 and S5, solve A for S2
c. Given S2, solve B for S3
d. Given S5`, update guess for S5
e. Repeat from step2 until converged (e.g., S5~S5`=0)
Problems
How to select which stream(s) to tear in order to break the cycle
How to update the guess for the torn stream(s) so that the iterative process
converges rapidly, and when to terminate the iterative process
Sequential Modular Strategy
for S-S Process Simulation
Seoul National University
Chemical Process Control & Design
(8/42)
How to update the guess?
a. Bisection method
- Intermediate value theorem
b. Newtons method (Newton-Raphsonmethod)
- Linearizing the system using Taylors expansion
- J acobianmatrix of partial dervatives
c. Successive over-relaxation
- when the multiplicity of system >1
d. Secant method / Broyden method(Quasi-Newton method)
- Finite difference approximation
Sequential Modular Strategy
for S-S Process Simulation
Seoul National University
Chemical Process Control & Design
(9/42)
Aspen HYSYS Solvers
Seoul National University
Chemical Process Control & Design
(10/42)
Aspen HYSYS
Key design elements
Event driven interface
Modular operations
Subflowsheet architecture
Multiple environments
Flowsheet
Simulation basis
Oil characterization
Interactive
Flexible
Insert Figure
Seoul National University
Chemical Process Control & Design
(11/42)
Aspen HYSYS Environments
Seoul National University
Chemical Process Control & Design
(12/42)
Via the two main Aspen HYSYS Environments
Aspen HYSYS Environments
Basic Environment Simulation Environment
Seoul National University
Chemical Process Control & Design
(13/42)
Basic Environment
Components
Property Package (Thermodynamic model)
Hypothetical Components
Reactions
Aspen HYSYS Architecture
Seoul National University
Chemical Process Control & Design
(14/42)
Aspen HYSYS Architecture
Aspen HYSYS Library Components
Over 1800 components in main databank
Search by Simulation name, Full name, Synonym or Formula
Use property package or family filters
Aspen Properties Database
Pure component databanks contain over 23000 species
NIST Pure component data and NIST Thermodata Engine
(TDE) for improved data fitting and estimation
Hypothetical Components
Minimum data entry is one property (NBP, MW, density)
Seoul National University
Chemical Process Control & Design
(15/42)
Choosing a Fluid Package
Fluid package sources
HYSYS
Aspen Properties
COMThermo
Property model selection
Property Wizard
Aspen HYSYS documentation
Parameters
Pure component parameters accessed via Component view
Interaction parameters are available on the Binary Coeffs. tab
Seoul National University
Chemical Process Control & Design
(16/42)
Simulation Environment
Streams, Unit Operations, Analysis tools, etc.
Aspen HYSYS Architecture
Seoul National University
Chemical Process Control & Design
(17/42)
Aspen HYSYS Color Scheme
Values (Variables):
Blue: User-specified
Red: Default value
Black: Calculated (or fixed) value
Streams:
Light Blue: Not Solved
Dark Blue: Solved
Unit Operations
Red: Connection is missingunable to begin solving
Yellow: Unable to Solve or Solved with Warnings
Black: Solved
Seoul National University
Chemical Process Control & Design
(18/42)
What information do we need to enter?
1. Fluid Package information
a. What components do we have (databank, hypos, assays, etc.)
b. What thermodynamic method we will use (EOS, activity models,
)
2. Details of your process
a. Unit operations (equations to be solved)
b. Process conditions and equipment specifications (defined
parameters)
Process Simulation
Seoul National University
Chemical Process Control & Design
(19/42)
Basic
Environment
Create a unit set
Select the components
Choose a property package (Thermodynamic model)
Simulation
Environment
Create and Specify the streams
Install and Define the unit operation prior to the column
Install and Define the column
Analysis
DOF & Specification
Analyzing the Result (Case Study, Verification, Optimization, etc.)
Basic Steps for Simulation
Seoul National University
Chemical Process Control & Design
(20/42)
The Aspen HYSYS Solver
is responsible for all steady state calculations in the
Aspen HYSYS program
is a nonsequential solver: information can flow forward
and backward through the flowsheet
is interactive and uses a Degrees of Freedom analysis
to trigger solving of unit operations and streams
tracks all numerical values in Aspen HYSYS according
to their source
Seoul National University
Chemical Process Control & Design
(21/42)
Reactor Models
Reactor Reactor
[ Balance Based ]
Yield Shift Reactor
Conversion Reactor
[ Balance Based ]
Yield Shift Reactor
Conversion Reactor
[ Equilibrium Based ]
Equilibrium Reactor
Gibbs Reactor
[ Equilibrium Based ]
Equilibrium Reactor
Gibbs Reactor
[ Kinetics Based ]
PFR
CSTR
[ Kinetics Based ]
PFR
CSTR
Seoul National University
Chemical Process Control & Design
(22/42)
Yield Shift Reactor
Requires a mass balance only, not an atom balance
No reaction stoichiometry required
Is used to simulate reactors in which inlets to the reactor are not
completely known but outlets are known
Conversion Reactor
Performs mass balance calculations based on reaction
stoichiometry(or conversion) and flashes the outlet stream
Used when reactions kinetics are unknown or unimportant
Balanced Based Reactors
Seoul National University
Chemical Process Control & Design
(23/42)
Equilibrium Reactor
Computes combined chemical and phase equilibrium by solving
reaction equilibrium equations
Useful when there are many components, a few known
reactions, and when relatively few components take part in the
reactions
Gibbs Reactor
A Gibbs free energy minimization is done to determine the
product composition at which the Gibbs free energy of the
products is at a minimum
Do not require reactions stoichiometry
Equilibrium Based Reactors
Seoul National University
Chemical Process Control & Design
(24/42)
CSTR
Use when reaction kinetics are known and when the reactor
contents have same properties as outlet stream
Can model equilibrium reactions simultaneously with rate-based
reactions
PFR
Handles only rate-based reactions
A cooling stream is allowed
You must provide reactor length and diameter
Kinetics Based Reactors
Seoul National University
Chemical Process Control & Design
(25/42)
Heat of reaction need not be provided for reactions
Heat of reaction are typically calculated as the difference
between inlet and outlet enthalpies for the reactor
If you have a heat of reaction value that does not match the
value calculated by simulator, you can adjust the heats of
formation of one or more components to make the heat of
reaction match
Heat of reaction can also be calculated or specified at a
reference temperature and pressure in an Conversion
Reactor
Heat of Reaction
Seoul National University
Chemical Process Control & Design
(26/42)
Columns in Aspen HYSYS
A column is a specialized sub-flowsheet in Aspen HYSYS
Advantages:
Isolated column solver
Optional use of different fluid packages
Construction of custom templates
Column
subflowsheet
Main simulation environment
Seoul National University
Chemical Process Control & Design
(27/42)
Column Basics
Specifications
Pressure Profile required
The number of additional column operating specifications
depends on the complexity, Degrees of Freedom of the system,
usually 0-3
Degrees of Freedom can be tracked on Monitor and Specs
page
Active Specs can be entered on Monitor or Specs pages
Estimates can be entered to help with convergence
Results
Monitor page contains most results, including convergence
Column Profiles are available on Performance page
Seoul National University
Chemical Process Control & Design
(28/42)
Converging a Column
1. All feed streams must be fully solved
2. Never specify product streams directly
3. Activate specs to satisfy Degrees of Freedom analysis
4. Make sure all active specs have a value
5. Balance specifications along the entire tower
6. Click Run to run column solver; reset when necessary
Seoul National University
Chemical Process Control & Design
(29/42)
Pre-built Columns (Templates)
Absorber: contains only a tray section Degrees of Freedom (DOF) =
zero, no additional operating specification can be given
Reboiled absorber: contains a tray section and a reboiler DOF =1,
one additional operating specification has to be given
Refluxed absorber: contains a tray section and a top condenser
With a total/full reflux condenser DOF =1
With a partial condenser DOF =2
Distillation column: contains a tray section, condenser and reboiler
With a total/full reflux condenser DOF =2
With a partial condenser DOF =3
Side operations add additional Degrees of Freedom
Seoul National University
Chemical Process Control & Design
(30/42)
Recycles
What is a Recycle operation?
mathematical / logical unit operation
When to use a Recycle operation?
Required when downstream material stream(s) mix with
upstream material stream(s) and when there is mass I/O across
the flowsheet
R
Assumed Calculated
Seoul National University
Chemical Process Control & Design
(31/42)
Adding Recycle Operations (1)
Procedure 1
1. Solve flowsheet without recycled stream
2. Add Recycle, and only attach the calculated stream
(calculated = estimated)
3. Connect assumed stream to flowsheet
1
2
Seoul National University
Chemical Process Control & Design
(32/42)
Adding Recycle Operations (2)
Procedure 2
1. Guess (estimate) assumed stream
2. Solve flowsheet up to calculated stream
3. Add and connect recycle operation
3
1
Seoul National University
Chemical Process Control & Design
(33/42)
Sensitivities in Recycle Operation
Sensitivities used in Recycle operation are multipliers to
internal convergence tolerances in Aspen HYSYS
Aspen HYSYS internal tolerances are:
Vapor Fraction 0.01
Temperature 0.01
Pressure 0.01
Flow 0.001
Enthalpy 1.00
Composition 0.0001
Actual Tolerance = Sensitivity * Internal tolerance
Seoul National University
Chemical Process Control & Design
(34/42)
Sensitivities
Given a molar flow rate of 100 lbmole/hr
Internal tolerance = 0.001
Sensitivity = 10
Absolute tolerance = 100 lbmole/hr * 0.001 * 10
Absolute tolerance = 1 lbmole/hr
Recycle is converged if 99 < molar flow < 101
Seoul National University
Chemical Process Control & Design
(35/42)
To minimize the number of tear locations, add recycles
Downstream of gathering points (mixer)
Upstream of distribution points (column, tee, separator)
To minimize the number of recycle variables (T, P, etc.)
Choose a tear location that maximizes number of fixed variables
Add recycle operations at separator inlets
Compressor after cooler outlets
Choose a stable tear location
To minimize effect of fluctuations
Tear Locations
Seoul National University
Chemical Process Control & Design
(36/42)
Adding Recycles
Which are the physical recycle streams?
Which are the possible tear streams?
Which is the best choice for the tear stream?
6 and 7
6 and 7; 2 and 4; 3
The best tear stream choice is stream 3; if this stream is used, you
only need to converge one recycle instead of two
Seoul National University
Chemical Process Control & Design
(37/42)
Advanced Modeling
Exercise 1A
Recycle required? If so, how many? Possible location(s)?
Seoul National University
Chemical Process Control & Design
(38/42)
Advanced Modeling
Exercise 1A
Recycle required? No closed loop (no I/O in flowsheet)
Seoul National University
Chemical Process Control & Design
(39/42)
Advanced Modeling (2)
Recycle required? If so, how many? Possible location(s)?
Exercise 1B
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Chemical Process Control & Design
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Advanced Modeling (2)
Recycle required? No downstream material does not mix upstream
Exercise 1B
One stream is on the tube side th
e other on the shell side
There is no mixing of fluids
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Chemical Process Control & Design
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Advanced Modeling (3)
Recycle required? If so, how many? Possible location(s)?
Exercise 1C
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Chemical Process Control & Design
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Advanced Modeling (4)
Recycle required? If so, how many? Possible location(s)?
Exercise 1D