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# Seoul National University

Aspen HYSYS :
(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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What is PSE?

## 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
Chemical Process and Product Design

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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,

th

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## Sequential Modular Strategy

for S-S Process Simulation
Example of Gaussians elimination:

And now

1,

3,

## Chemical Process and Product Design

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
Chemical Process and Product Design

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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

a.

Bisection method
-

b.

-

c.

## Linearizing the system using Taylors expansion

Jacobian matrix of partial dervatives

Successive over-relaxation
-

d.

-

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## Sequential Modular Approach

Features:
Process unit models precoded as subroutines and fixed, and a library
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

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

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## Seoul National University

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

Insert Figure

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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

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

## Use the Properties Specifications form to specify the physical

property methods to be used in the simulation

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

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

650,000

490,000

1,110,000

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## Aspen HYSYS Environments

Via the two main Aspen HYSYS Environments
Basic Environment

## Chemical Process and Product Design

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.

Chemical Process and Product Design

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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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## Seoul National University

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

Simulation
Environment

## Install and Define the unit operation prior to the column

Install and Define the column

Analysis

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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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## Seoul National University

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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## Seoul National University

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
Chemical Process and Product Design

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## Columns in Aspen HYSYS

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

## Main simulation environment

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

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## Seoul National University

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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## Seoul National University

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

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## Seoul National University

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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Procedure 1
1.

2.

## Add Recycle, and only attach the calculated stream

(calculated = estimated)

3.

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Procedure 2
1.

2.

3.

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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

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## Seoul National University

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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## Seoul National University

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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## 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
Chemical Process and Product Design

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Exercise 1A

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

Chemical Process and Product Design

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Exercise 1A

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

Chemical Process and Product Design

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Exercise 1B

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

Chemical Process and Product Design

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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

Chemical Process and Product Design

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Exercise 1C

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

Chemical Process and Product Design

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