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Seoul National University

Chemical Process and Product Design

Aspen HYSYS :
Steady states and Dynamic Simulator
(Introduction)

Spring Semester, 2014

TA : Ikhyun Kim
(onlysmile@pslab.snu.ac.kr)

Instructor : En Sup Yoon

What is PSE?
Process Systems Engineering :
See the BIG picture in the small pieces
Finding the right piece and seeing how it fits is the key.
Many may look attractive, but they may not answer to
our current needs.

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Finding the right piece?

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What is PSE?
Broad aim of PSE researches

Develop efficient method &


computer aided tools for
Process Synthesis
Process Optimization
Planning and Scheduling
Process Control
Safety and Reliability

PSE tools & methodologies are routine


in many chemical industries
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Sequential Modular Strategy


for S-S Process Simulation
Nonlinear algebraic equations:

f (y ) 0
l yu
where
is the vector of unknown process variables to be
solved for l,
are vectors of upper and lower bounds on the
process variables and :

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.

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Sequential Modular Strategy


for S-S Process Simulation
Gaussians elimination:
Given a linear system,

Manipulate | to an upper-triangular form

Then, solve backwards from the

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th

row according to:

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Sequential Modular Strategy


for S-S Process Simulation
Example of Gaussians elimination:

And now

1,

3,

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1 (problem solved)

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Sequential Modular Strategy


for S-S Process Simulation
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
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:

2
2
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
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Sequential Modular Strategy


for S-S Process Simulation
Solving recycle problems
a.

b.

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Sequential Modular Strategy


for S-S Process Simulation

Solving recycle problems

a.
b.
c.
d.
e.

Guess S5
Given S1 and S5, solve A for S2
Given S2, solve B for S3
Given S5`, update guess for S5
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

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Sequential Modular Strategy


for S-S Process Simulation

How to update the guess?


a.

Bisection method
-

b.

Newtons method (Newton-Raphson method)


-

c.

Linearizing the system using Taylors expansion


Jacobian matrix of partial dervatives

Successive over-relaxation
-

d.

Intermediate value theorem

when the multiplicity of system > 1

Secant method / Broyden method(Quasi-Newton method)


-

Finite difference approximation

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Sequential Modular Approach

Features:
Process unit models precoded as subroutines and fixed, and a library
made available to the user
Stream structure fixed (e.g. F, T, P)
Solution procedures embedded in subroutines with unit model equations
Inputs and results of unit model calculations (directionality) fixed given
inputs, solve for the outputs.
Hence, sequential solution of units from feed streams to product
streams

Problems, what about:


Recycle streams (material or information)
Downstream (design) specifications
Extension to custom models or new technologies

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Aspen HYSYS Solvers

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Aspen HYSYS
Key design elements
Event driven interface
Modular operations
Subflowsheet architecture
Multiple environments
Flowsheet
Simulation basis
Oil characterization
Interactive
Flexible

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Insert Figure

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Aspen HYSYS Environments

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Properties

Property methods are a collection of models and methods used to


describe pure component and mixture behavior

Choosing the correct physical properties is critical for obtaining


reliable simulation results
1.0

0.8

0.6

0.4

Raoults Law

0.2

0.0
0.0

0.2

0.4

0.6

0.8

Liquid Mole Fraction METHANOL

1.0

1.0

0.8

0.6

0.4

RK-Soave

0.2

0.0
0.0

0.2

0.4

0.6

0.8

1.0

Vapor Mole Fraction METHANOL

Vapor Mole Fraction METHANOL

Use the Properties Specifications form to specify the physical


property methods to be used in the simulation

Vapor Mole Fraction METHANOL

1.0

0.8

0.6

0.4

NRTL

0.2

0.0
0.0

0.2

0.4

0.6

0.8

1.0

Liquid Mole Fraction METHANOL

Liquid Mole Fraction METHANOL

Selecting a Process Type will narrow the number of methods


available

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Effect of System Thermodynamics


Correct choice of physical property models and
accurate physical property parameters are essential for
obtaining accurate simulation results
OVHD

FEED

Specification:
99.5 mole %
acetone
recovery

COLUMN

BTMS

Ideal
Approach

Equation of
State
Approach

Activity
Coefficient
Model

Predicted number of
stages required

11

42

Approximate cost ($)

650,000

490,000

1,110,000

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Aspen HYSYS Environments


Via the two main Aspen HYSYS Environments
Basic Environment

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Simulation Environment

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Aspen HYSYS Architecture


Basic Environment

Components
Property Package (Thermodynamic model)
Hypothetical Components
Reactions

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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)

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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

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Aspen HYSYS Architecture


Simulation Environment

Streams, Unit Operations, Analysis tools, etc.


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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

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Process Simulation
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)

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Basic Steps for Simulation


Create a unit set
Select the components
Basic
Environment

Choose a property package (Thermodynamic model)

Create and Specify the streams


Simulation
Environment

Install and Define the unit operation prior to the column


Install and Define the column

DOF & Specification


Analysis

Analyzing the Result (Case Study, Verification, Optimization, etc.)

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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

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Reactor Models

Reactor

[ Balance Based ]

[ Equilibrium Based ]

[ Kinetics Based ]

Yield Shift Reactor

Equilibrium Reactor
Gibbs Reactor

PFR
CSTR

Conversion Reactor

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Balanced Based Reactors


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

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Equilibrium Based Reactors


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

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Kinetics Based Reactors


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

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Heat of Reaction
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
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Columns in Aspen HYSYS


A column is a specialized sub-flowsheet in Aspen HYSYS
Column
subflowsheet

Main simulation environment

Advantages:
Isolated column solver
Optional use of different fluid packages
Construction of custom templates

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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

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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

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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

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Recycles
What is a Recycle operation?
mathematical / logical unit operation
Assumed

Calculated
R

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

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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

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Adding Recycle Operations (2)


Procedure 2
1.

Guess (estimate) assumed stream

2.

Solve flowsheet up to calculated stream

3.

Add and connect recycle operation

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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
Temperature
Pressure
Flow
Enthalpy
Composition

0.01
0.01
0.01
0.001
1.00
0.0001

Actual Tolerance = Sensitivity * Internal tolerance

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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

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Tear Locations
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

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Adding Recycles

Which are the physical recycle streams? 6 and 7


Which are the possible tear streams? 6 and 7; 2 and 4; 3
Which is the best choice for the tear stream?
The best tear stream choice is stream 3; if this stream is used, you
only need to converge one recycle instead of two
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Advanced Modeling
Exercise 1A

Recycle required? If so, how many? Possible location(s)?


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Advanced Modeling
Exercise 1A

Recycle required? No closed loop (no I/O in flowsheet)


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Advanced Modeling (2)


Exercise 1B

Recycle required? If so, how many? Possible location(s)?


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Advanced Modeling (2)


Exercise 1B

One stream is on the tube side th


e other on the shell side
There is no mixing of fluids

Recycle required? No downstream material does not mix upstream


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Advanced Modeling (3)


Exercise 1C

Recycle required? If so, how many? Possible location(s)?


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Advanced Modeling (4)


Exercise 1D

Recycle required? If so, how many? Possible location(s)?


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