Process Simulation IV 2016 PDF

Unit 3-4-1
Process Simulation IV:

Process Simulators
Copyright, The University Of Adelaide, Australia.
3025/3030/7054 Convergence
3-4-1
Unit 3-4-2
Objectives
Choose correct thermodynamic models

Distinguish EOS and activity models
Input correct equipment parameters for the
simulation
3-4-2
Unit 3-4-3
Structure
Basic computational elements

1
2
Component
database
Thermodynamic
model solver
Flowsheet
builder
Unit operation
block solver
5
6
Data output
generator
Flowsheet
solver
Input steps
Select chemical
components
Select thermodynamic
model
2*
Input topology of
Flowsheet
Select units and feed

stream properties
Select equipment
parameters
5*
Select output display

options
Select Convergence
criteria and simulate
7*
3-4-3
Physical Property Models
Unit 3-4-4
Everything from the energy balance to the

volumetric flowrates to the separation in the
equilibrium-stage units depends on
accurate thermodynamic data
Hysys has default thermodynamics
package, which will without warning blindly
miscalculate the entire flowsheet.
You must have knowledge of the working
system, the thermodynamics models and
the margin of error.
3-4-4
Simulation Results Trustable?
Unit 3-4-5
In many cases, simulation results DO NOT

reflect what is really happening in a plant
Improperly selected thermodynamic models
Inadequate model parameters
Incorrect hypothetical components generation
Problems with plant data consistency
3-4-5
Pure Component Properties
Unit 3-4-6
Density, viscosity, thermal conductivity and

heat capacities with reasonable accuracy.
Enthalpy of phase change with care
If the enthalpy of vaporization is an important
part of a calculation, simple equation of state
should not be used.
Use ideal options or latent heat instead.
If the substance is above or near its critical
temperature, equations of state must be used.
Water as the steam: using ASME model
3-4-6
Unit 3-4-7
Example 3-4-1
A gas stream at 3000 F of the following concentration is

to be cooled by evaporation of 500 kg/h water entering at
70 F. assume atmosphere pressure.
H2
22.72 kg/h
N2
272.24
CO
268.40
HCl
26.84
Perform a simulation to determine the final temperature of
the cooled gas stream with the default thermodynamic
model and with the ideal model.
The default EOS model either PR or SRK: 480 F
Ideal model: 348 F.
3-4-7
Unit 3-4-8
Phase Equilibria
Extreme care in models for phase equilibria

or fagacity coefficient, K-factor, or fluid
model
Two types of fugacity models
Equation of state
Calculating pressure of a mixture as a function of the
composition, volume, and temperature.
Applied to both liquid and vapor properties
Liquid state activity-coefficient models

Calculate liquid state fugacities and enthalpies of mixing
Not applied to supercritical conditions
3-4-8
Unit 3-4-9
Different Models
A equimolar mixture of Ethane and Propane at 30 atm
Peng Robinson EOS Vapor Pressure model NRTL Ideal

Dew point 50.1 C
Dew point 54.3 C
Dew point 64.8 C
Good predictions at low pressures
The PR Equation of State most closely represents

the true phase behavior of THIS system
3-4-9
EQUATIONS OF STATES
Unit 3-4-10
Default fugacity model

Peng-Robinson (PR)
Most enhanced model in Aspen HYSYS

Largest applicability range in terms of T and P
Special treatments for some key components
Largest binary interaction parameter database
Or SRK (Soave, Redlich and Kwong)

Modified RK model
Comparable results to PR in many cases, but its range of application is
significantly more limited
Use three pure-component parameters per substance and one

binary interaction parameter (BIP) for binary pair.
Poor predictors of enthalpy changes
Not quantitatively accurate for phase equilibria (except for light
hydrocarbons)
Best choices for light hydrocarbons and light gases
3-4-10
PR EOS
Unit 3-4-11
For oil, gas and petrochemical applications

A wide range of operation conditions
Suitable for single, two-phase or threephase system
Key components receiving special
treatment including He, H2, N2, CO2, H2S,
H2O, CH3OH
Method
Temp (oC)
Pressure (KPa)
PR
SRK
> -271
> -143
< 100,000
< 35,000
3-4-11
Unit 3-4-12
PR / SRK
NOT for non ideal chemicals such as

alcohols, acids or other components.
More accurate by the Activity Models
(highly non ideal) or the PRSV EOS
(moderately non-ideal).
3-4-12
Unit 3-4-13
Applications
EOS
TEG Dehydration
PR
Sour Water
PR, Sour PR
Cryogenic Gas Processing
PR, PRSV
Air Separation
PR, PRSV
Atm Crude Towers
PR, PR Options, GS
Vacuum Towers
PR, PR Options,
GS <10mm Hg, Braun K10, Esso K
Ethylene Towers
Lee Kesler Plocker
High H2 Systems
PR, ZJ or GS (see T/P limits)
Reservoir Systems
PR, PR Options
Steam Systems
Steam Package, CS or GS
Hydrate Inhibition
PR
Chemical Systems
Activity Models, PRSV
HF Alkylation
PRSV, NRTL
TEG Dehydration with Aromatics
PR
3-4-13
Binary Interaction Parameters
Unit 3-4-14
BIPs strongly affect predicted phase equiibrium

Assuming the unknown BIPs to be zero can be dangerous
Aspen HYSYS provides over 16,000 BIPs by default
Never use UNIFAC method if experimental data available
Missing BIPs for phase equilibrium data for the binary pairs
will be obtained from a regression with the simulator
For binary pairs with no measured phase equilibria,
UNIFAC estimation for BIPs, one for VLE and the other for
LLE. Running simulation more than once with different
BIPs and with different models to judge the uncertainty of
the result is recommended.
Most of the BIPs are user modifiable, except those
receiving special treatment
3-4-14
Example Di-iso-Propyl-Ether/H2O Binary
Unit 3-4-15
Equimolar mixture at 1atm with BIP =0

3-4-15
Unit 3-4-16
Example
Equimolar mixture at 1atm with Hysys default BIPs

3-4-16
Unit 3-4-17
ACTIVITY MODELS
Apply to most chemical systems below the critical region.

NRTL (Non-Random-Two-Liquid)
Extension of Wilson equation by combining Van Laar Model.
Using statistical mechanics and liquid cell theory to represent VLE,
LLE, VLLE
UNIQUAC (UNIversal QUAsi Chemical)

Using statistical mechanics and quasi-chemical theory to give
results comparable to NRTL
Extended NRTL
Define individual activity parameters for components if boiling
range is large and VLE and LLE are to be simultaneously solved
General NRTL
Similar to Extended NRTL
Able to define equation parameters
3-4-17
Unit 3-4-18
Activity Models
If no BIPs are available for a given binary system, results

will be similar to an ideal solution.
The standard version of the Wilson equation can not
predict liquid-liquid immiscibility
BIPs can be estimated by UNIFAC. With caution for
result uncertainty.
Parameters regressed from VLE data are often
unreliable when used for LLE prediction ( and vice
versa).
Often ternary or higher data are not well predicted by
activity models
3-4-18
Unit 3-4-19
General Guideline
Wilson - generally chosen if the system

does not exhibit phase splitting.
NRTL or UNIQUAC - generally chosen if
the system exhibits phase splitting.
General NRTL - should only be used if an
abundant amount of data over a wide
temperature range was used to define its
parameters. Otherwise it will provide the
same modelling power as NRTL.
3-4-19
Unit 3-4-20
Recommendations
Check simulator databank for BIPs for all the binary pairs
Regression with the simulator for given equilibrium data
for binary pairs with missing BIPs
Choose UNIFAC to estimate BIPs if no measured phase
equilibria: VLE and LLE
Check ternary data for extraction or other unit operations
involving LLE or VLLE.
Compare the simulation results from different models for
uncertainty analysis
Use experimental data to verify or calibrate the model and
parameters
3-4-20
Unit 3-4-21
Recommended Models
Application
Margules
van Laar
Wilson
NRTL
UNIQUAC
Binary Systems
Multiple
component Systems
LA
LA
Azeotropic Systems
Liquid-Liquid
Equilibria
N/A
Dilute Systems
Self-Associating
Systems
Polymers
N/A
N/A
N/A
N/A
Extrapolation
A: applicable; LA: Limited applications; N/A: not applicable;

? Questionable, G: Good
3-4-21
Unit 3-4-22
Vapour Pressure Model
Modified Antoine Model

Applicable for low pressure systems that
behave ideally
Braun K10 Model

Strictly applicable to heavy hydrocarbon
systems at low pressures
Esso K Model
Also strictly applicable to heavy hydrocarbon
systems at low pressures
3-4-22
Unit 3-4-23
Specialty Models
Amines Models
For modelling sour system sweetening
processes using amines (DEA, TEA, MEA,
MDEA, DGA and DIPA)
Steam Table Models

ASME Steam ASME 1967 Steam Tables
NBS Steam NBS 1984 Steam Tables
3-4-23
Unit 3-4-24
Y
Use G-S
General Guidelines
N
Start
T < 250 K
Y
Use P-R
or R-K-S
H2
present
Hydrocarbon
C5 or lighter
N
Use B-W-R Y
or L-K-P
Polar or
Hydrogen
bonding
Use G-S
H2
present
N
Y
P < 200 bar
0<T<750K
N
Use R-K-S
N
Y
P < 350 bar
N
Need more
experimental
data
Sour
Water
Use sour
water system
T < 250 K
Use G-S
or P-R
Electrolytes
N
P < 4 bar
T < 150C
Y
Use UNIFAC to
estimate
interaction
parameters
N
i
experimental
data
Y
Two
N
Liq phases
Y
Use NRTL
or UNIQUAC
Use
electrolyte
Use Wilson,
NRTL
or UNIQUAC
Select model that
gives best fit to
data
3-4-24
Unit 3-4-25
Hybrid Systems
Use of different models for different unit

operations
Use subflowsheet to use different fluid
packages.
3-4-25
Unit 3-4-26
Thermo Selection Utility
Tool to help you select of the most

appropriate thermodynamic method
3-4-26
Select Equipment Parameters
Unit 3-4-27
Input required by simulator

Process stream in
Outlet conditions of process stream
Heat
Exchanger
Level I Basic
Duty
Calculated
by simulator
Outlet conditions of process stream

Utility conditions
Heat transfer coefficient
Exchange effective factor
Input required
by simulator
Process stream in
Process stream out
Heat
Exchanger
Level II Design
/Performance
Process stream out
Duty
Heat exchange area
Utility flowrate
Calculated
by simulator
3-4-27
Unit 3-4-28
Level I Input
To simulation a process for mass / energy balances as

the first step, level I input only
Pumps, Compressors, and Power Recovery Turbines
Pumps: desired pressure of the fluid leaving the pump or desired
pressure increase
Compressors or turbines: desired pressure of the stream out of
the device or desired pressure increase, and mode of
compression or expansion-adiabatic, isothermal, or polytropic
Heat Exchangers
Heater or cooler: exit process stream condition, single (P, T) or
two-phase (P, VF)
Shell-tube HEX: exit conditions for both process streams.
Fired Heaters
exit process stream condition, single (P, T) or two-phase (P, VF)
3-4-28
Unit 3-4-29
Level I Input
Mixers and Splitters

Mixers: outlet pressure or pressure drop at the mixing point.
Pressure drop normally set as zero.
Two feed streams with different pressures, the outlet stream is
assumed to be at the lowest pressure of the feed streams
Splitter: split one stream into two or more streams with different
flow rates with identical compositions. Requiring outlet pressure
or pressure drop and relative flows of the output streams.
Valves
Outlet pressure or pressure drop
Flash Units
Single stage vapor-liquid equilibrium. For two output streams, two
parameters must be required, such as T&P, T& heat load, P &
molar ratio etc.
3-4-29
Unit 3-4-30
Level I Input
Absorbers & Strippers

Requiring two feeds: one at the top and the other at the bottom
Using rigorous distillation module but without condensers and
reboilers, requiring number of theoretical plates, column pressure,
and pressure drop, more to be covered in distillation column.
Liquid/Liquid extractors
Rigorous tray-by-tray module is used.
Thermodynamic model must be able to predict the presence of
two liquid phases.
Distillation columns
Reactors
3-4-30
Unit 3-4-31
To Be Successful
Build the unit operation model one step at

a time, get one working before the next one
Save a whole series of backups, not just
the latest version
Use meaningful names on all streams and
units
If a piece of equipment does not work
although the parameters are set correct, try
deleting the unit and reconstructing it.
3-4-31
Unit 3-4-32
Summary
Inputs required for the simulator

Thermodynamics models
Input for equipment parameters
3-4-32
Unit 3-4-33
References
Chapter 13 (423-461)
Turton, R., Bailie, R.C.,, Whiting W.B., Shaeiwitz, J.A.
2009. Analysis, synthesis, and design of chemical
processes. 3rd edition. Prentice Hall
3-4-33

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Unit 3-4-1

Process Simulation IV:

Copyright, The University Of Adelaide, Australia.

Choose correct thermodynamic models

Copyright, The University Of Adelaide, Australia.

Basic computational elements

Copyright, The University Of Adelaide, Australia.

Select units and feed

Select output display

Physical Property Models

Everything from the energy balance to the

Simulation Results Trustable?

In many cases, simulation results DO NOT

Copyright, The University Of Adelaide, Australia.

Pure Component Properties

Density, viscosity, thermal conductivity and

A gas stream at 3000 F of the following concentration is

Extreme care in models for phase equilibria

Liquid state activity-coefficient models

A equimolar mixture of Ethane and Propane at 30 atm

Peng Robinson EOS Vapor Pressure model NRTL Ideal

The PR Equation of State most closely represents

Default fugacity model

Most enhanced model in Aspen HYSYS

Or SRK (Soave, Redlich and Kwong)

Use three pure-component parameters per substance and one

Copyright, The University Of Adelaide, Australia.

For oil, gas and petrochemical applications

Copyright, The University Of Adelaide, Australia.

NOT for non ideal chemicals such as

Copyright, The University Of Adelaide, Australia.

Cryogenic Gas Processing

Atm Crude Towers

Lee Kesler Plocker

PR, ZJ or GS (see T/P limits)

Activity Models, PRSV

TEG Dehydration with Aromatics

Copyright, The University Of Adelaide, Australia.

Binary Interaction Parameters

BIPs strongly affect predicted phase equiibrium

Example Di-iso-Propyl-Ether/H2O Binary

Equimolar mixture at 1atm with BIP =0

Equimolar mixture at 1atm with Hysys default BIPs

Apply to most chemical systems below the critical region.

UNIQUAC (UNIversal QUAsi Chemical)

If no BIPs are available for a given binary system, results

Copyright, The University Of Adelaide, Australia.

Wilson - generally chosen if the system

Copyright, The University Of Adelaide, Australia.

Copyright, The University Of Adelaide, Australia.

A: applicable; LA: Limited applications; N/A: not applicable;

Vapour Pressure Model

Modified Antoine Model

Braun K10 Model

Copyright, The University Of Adelaide, Australia.

Steam Table Models

Copyright, The University Of Adelaide, Australia.

P < 200 bar

P < 350 bar

Copyright, The University Of Adelaide, Australia.

Use of different models for different unit

Copyright, The University Of Adelaide, Australia.

Thermo Selection Utility