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You are on page 1of 48

Instructor:

Computer flowsheeting (with Aspen HYSYS):

Dr Dominic FOO (CA21; x-8130)

Dr Chung Lim LAW (CA24; x-8169)

Dr Denny NG (CA33; ext-8606)

Process modelling (with Mathlab):

Dr Suyin GAN (CA22; x-8162)

Summary:

Introduction to computational techniques & computing.

To gain experience in computer programming,

engineering databases and steady-state & dynamic

process simulation.

Assessment:

HYSYS coursework 30%; HYSYS test 20%

Matlab coursework 20%; Simulink coursework 10%;

Matlab test 20%

H82CYS - Computer System Intro to Process Simulation 3

Week Content

1 Introduction to computer-aided process simulation

2 Coursework 1

3 Modeling for reaction & separation processes

4 Simulation of recycle streams

5 Other important topics; Coursework 2

6 In class test on HYSYS

7 Introduction to Matlab; mathematical operations,

matrices, types of files

8 Programming; m-files, program flow control, script

and function files

9 Graphics plotting and editing graphs; coursework

10 Debugging, function files

11 Simulink; coursework

12 In-class test on Matlab

H82CYS - Computer System Intro to Process Simulation 5

After completing the part on process

flowsheeting, you will be able to do the

following:

1. Able to carry out computer-aided process

flowsheeting

2. Able to perform steady-state process simulation

using a commercial software (e.g. Aspen

HYSYS)

3. Able to simulate an integrated flowsheet &

converge a recycle loop

4. Able to analyse and verify simulation results

H82CYS - Computer System Intro to Process Simulation 6

Westerberg, A. W., Hutchison, H. P., Motard, R. L., and

Winter, P. (1979). Process Flowsheeting. Cambridge

University Press, Cambridge (Chapter 2).

Turton, R., Bailie, R. C. Whiting, W. B., Shaeiwitz, J. A.

(1998). Analysis, Synthesis and Design of Chemical

Processes. Prentice Hall, New Jersey (Chapter 18; Chapter

11 in 2nd Edition).

Dimian, A. C. (2003). Integrated Design & Simulation of

Chemical Processes. Elsevier Science (Chapters 2 & 3).

Foo, D. C. Y., Manan, Z. A., Selvan, M., and McGuire, M. L.

(2005). Process Synthesis by Onion Model and Process

Simulation, Chemical Engineering Progress. 101(10): 25-29.

Seider, W. D., Seader, J. D. and Lewin, D. R. (2003). Product

and Process Design Principles: Synthesis, Analysis, and

Evaluation. John Wiley, New York (and the CDROM).

H82CYS - Computer System Intro to Process Simulation 7

Simulation a process of designing an

operational model of a system & conducting

experiments with this model for the purpose

either of understanding the behaviour of the

system or of evaluating alternative strategies for

the development or operation of the system

(Thom, 1993).

Process flowsheeting the use of computer

aids to perform steady-state heat and mass

balancing, sizing and costing calculation for a

chemical process (Westerberg et al., 1979).

H82CYS - Computer System Intro to Process Simulation 8

Simulation implies modelling, as well as tuning

of models on experimental data. A simulation

model serves to conduct virtual experiments.

A model should be as simple as possible and no simpler

~ Albert Einstein

H82CYS - Computer System Intro to Process Simulation 9

Simulation flowsheet/

process simulation diagram

Product

D

i

s

t

i

l

l

a

t

i

o

n

Flash

Reactor

Boiler

Fresh

feed

Steam

Light

ends

S1

S2

S3

S4

S9

S8

S6

S7

S5

Process flowsheet/

process flow diagram

?

H82CYS - Computer System Intro to Process Simulation 10

1966 1

st

commercial process simulator started

in Los Angeles by Simulation Science for

simulating distillation column developed

into PROCESS PROII.

1969 ChemShare in Houston released DESIGN

for oil & gas application continue as DESIGN

II for Windows (by WinSim).

1976 The famous ASPEN project launched

jointly by the US Dept. of Energy and MIT.

1979 1

st

important process flowsheeting

textbook was published (Westerberg et al., 1979)

H82CYS - Computer System Intro to Process Simulation 11

Commercial design & simulation softwares

(Dimian, 2003)

Bought over

by ASPEN

SuperPro

Designer

H82CYS - Computer System Intro to Process Simulation 12

Oil, Gas &

Petrochemicals

Specialty Chemicals

Oleo Chemicals

SS Simulation

Optimisation

Sensitivity Analysis

Dynamic simulation

Rating

Physical properties

Batch operation

Pinch analysis

Economics

Sizing & costing

Solid handling

HYSYS

Aspen Plus

PRO/II

SuperPro

Designer

Design II for

Windows

H82CYS - Computer System Intro to Process Simulation 13

H82CYS - Computer System Intro to Process Simulation 14

UniSim Design (the same as HYSYS)

H82CYS - Computer System Intro to Process Simulation 15

H82CYS - Computer System Intro to Process Simulation 16

Latest version

& password

H82CYS - Computer System Intro to Process Simulation 17

H82CYS - Computer System Intro to Process Simulation 18

UNMC subscribes to

the academic license

of DESIGN II

H82CYS - Computer System Intro to Process Simulation 19

H82CYS - Computer System Intro to Process Simulation 20

But thats a lot to

learn from all these

softwares!

The good news is,

once you learn one

of them, you learn

70% of the rest!

H82CYS - Computer System Intro to Process Simulation 21

Process Industries Applications

Oil & Gas

Refining

Petrochemicals

Basic Organic Chemicals

Inorganic Chemicals

Fine Chemicals

Biotechnology

Metallurgy

Polymers

Paper & Wood

Energy

Nuclear industry

Environment

Offshore exploration, Surface treatment, Pipeline

transport, Underground storage, Gas processing

Gasoline and fuels

Hydrocarbon based chemicals, Methanol, Monomers

Intermediates, Solvents, Detergents, Dyes

Ammonia, Sulphuric Acid, Fertilisers

Pharmaceuticals, Cosmetics

Food and bio products

Steel, Aluminium, Copper, etc.

Polyethylene, PVC, Polystyrene, fibres, etc.

Paper pulp

Power plants, Coal gasification

Waste treatment, Safety

Water cleaning, Biomass valorisation

(Dimian, 2003)

H82CYS - Computer System Intro to Process Simulation 22

(Dimian, 2003)

H82CYS - Computer System Intro to Process Simulation 24

Degree of freedom (n

df

) of a system:

n

df

= n

v

n

e

where, n

v

= variables; n

e

= independent eq

If n

df

= 0 (e.g. 3 unknowns & 3 independent

eq), the unknown variables can be

calculated.

If n

df

> 0 (e.g. 5 unknowns & 3 independent

eq n

df

= 2), specify the design variables &

calculate the state variables.

If n

df

< 0 (independent eq > unknowns)

process is over-specified.

(Felder & Rousseau, 2000)

H82CYS - Computer System Intro to Process Simulation 25

Unknown variables for a single unit:

Unknown component amounts / flowrate for all inlet &

outlet streams

Unknown stream T & P

Unknown rate of energy transfer (as heat & power)

Equation to determine these unknowns:

Material balances for each independent species

Energy balance

Phase & chemical equilibrium relations

Additional specified relationship among process

variables

H82CYS - Computer System Intro to Process Simulation 26

Heated mixer

n

2

(kg O

2

)

n

3

(kg N

2

)

25C

n

4

(kg O

2

)

n

5

(kg N

2

)

50C

n

1

(kg O

2

)

40C

Q (kJ)

n

df

analysis:

6 variables (n

1

, , n

5

, Q)

3 eq (2 material balances & 1 energy balances)

= 3 degrees of freedom

Specify 3 design variables & solve the rest.

H82CYS - Computer System Intro to Process Simulation 27

Given the following equations:

x

1

+ 2x

2

x

3

2

= 0

5x

1

x

2

3

+ 4 = 0

i. What is the n

df

for this system?

ii. Which design variable to be chosen for an easier

solution?

Given the following equations:

5x 3y = 7

10x 3y 6z = 14

y = 2z

i. Why cant you solve this equation?

ii. Choose a design variable, specify it & determine the

rest of the state variables.

H82CYS - Computer System Intro to Process Simulation 28

Determine the n

df

for the system

What are the design variables & state variables?

Mixing

n

A3

(mol A/s)

n

B3

(mol B/s)

n

C3

(mol C/s)

n

D3

(mol D/s)

n

E3

(mol E/s)

T

3

(C)

n

A2

(mol A/s)

n

B2

(mol B/s)

n

C2

(mol C/s)

n

D2

(mol D/s)

n

E2

(mol E/s)

T

2

(C)

n

A1

(mol A/s)

n

B1

(mol B/s)

n

C1

(mol C/s)

n

D1

(mol D/s)

n

E1

(mol E/s)

T

1

(C)

S

1

S

2

S

3

(Felder & Rousseau, 2000)

H82CYS - Computer System Intro to Process Simulation 29

Mass balance equations:

n

A3

= n

A1

+ n

A2

n

B3

= n

B1

+ n

B2

n

C3

= n

C1

+ n

C2

n

D3

= n

D1

+ n

D2

n

E3

= n

E1

+ n

E2

Energy balance equation:

DH = Sn

out

H

out

Sn

in

H

in

(assumption: P = 1 atm; temp = T

1

H

1

= 0; no

phase change; constant C

p

)

n

df

= 18 variables (6 on each streams) 6 equations

= 12 degrees of freedom

H82CYS - Computer System Intro to Process Simulation 30

Specify the design variables:

Stream 1:

n

A1

= 23.5 mol A/s

n

B1

= 16.2 mol B/s

n

C1

= 8.5 mol C/s

n

D1

= 5.6 mol D/s

n

E1

= 2.2 mol E/s

T

1

= 135.0C

Stream 2:

n

A2

= 0.0 mol A/s

n

B2

= 57.0 mol B/s

n

C2

= 29.0 mol C/s

n

D2

= 15.6 mol D/s

n

E2

= 0.0 mol E/s

T

2

= 23.0

Other info [constant heat capacity in J/(mol.C)]:

C

pA

= 77.3; C

pB

= 135.0; C

pC

= 159.1; C

pD

= 173.2; C

pE

=

188.7

Determine the component flowrate & T for stream 3.

H82CYS - Computer System Intro to Process Simulation 31

Energy balance equation (cont.):

DH = Sn

out

H

out

Sn

in

H

in

= 0

0 = [ n

A3

C

pA

+ n

B3

C

pB

+ + n

E3

C

pE

] (T

3

T

1

)

[ n

A2

C

pA

+ n

B2

C

pB

+ + n

E2

C

pE

] (T

2

T

1

)

[ n

A1

C

pA

+ n

B1

C

pB

+ + n

E1

C

pE

] (T

1

T

1

)

(reference temperature taken as T

1

)

Rearrange the equation, solving for T

3

:

1 2

3 3 3 3 3

2 2 2 2 2

1 3

T T

C n C n C n C n C n

C n C n C n C n C n

T T

pE E pD D pC C pB B pA A

pE E pD D pC C pB B pA A

= 0

(Felder & Rousseau, 2000)

H82CYS - Computer System Intro to Process Simulation 32

Sequential-modular

Equation-oriented

H82CYS - Computer System Intro to Process Simulation 35

The computation takes place unit-by-unit following a

calculation sequence.

Dominate steady-state simulation softwares

Main advantages:

Modular development of capabilities.

Easy programming and maintenance.

Easy control of convergence, both at the units and flowsheet

level.

Disadvantages:

Need for topological analysis and systematic initialisation of

tear streams.

Difficulty to treat more complex computation sequences, as

nested loops or simultaneous flowsheet & design specification

loops.

Difficulty to treat specifications regarding internal unit (block)

variables.

(Dimian, 2003)

H82CYS - Computer System Intro to Process Simulation 36

Individual equipment blocks may require

iterative solution algorithms

Overall process solution is sequential & not iterative

(Turton et al., 1998)

H82CYS - Computer System Intro to Process Simulation 37

Option 1: Mixer Reactor Tower

Option 2: Mixer + Reactor Tower

Option 3: Mixer + Reactor + Tower

H82CYS - Computer System Intro to Process Simulation 38

Tutorial 2 (continue from Tutorial 1)

Mixing

n

A3

(mol A/s)

n

B3

(mol B/s)

n

C3

(mol C/s)

n

D3

(mol D/s)

n

E3

(mol E/s)

T

3

(C)

n

A2

(mol A/s)

n

B2

(mol B/s)

n

C2

(mol C/s)

n

D2

(mol D/s)

n

E2

(mol E/s)

T

2

(C)

n

A1

(mol A/s)

n

B1

(mol B/s)

n

C1

(mol C/s)

n

D1

(mol D/s)

n

E1

(mol E/s)

T

1

(C)

n

A4

(mol A/s)

n

B4

(mol B/s)

n

C4

(mol C/s)

n

D4

(mol D/s)

n

E4

(mol E/s)

T

4

= ?

S

1

S

2

S

3

S

4

Heater, Q =

100,000 J

H82CYS - Computer System Intro to Process Simulation 40

Solution is obtained by solving simultaneously all

the modelling equations.

Advantages:

Flexible environment for specifications, which may be

inputs, outputs, or internal unit (block) variables.

Better treatment of recycles, and no need for tear streams.

Note that an object oriented modelling approach is well

suited for the EO architecture.

Disadvantages:

More programming effort.

Need of substantial computing resources (but this is less

and less a problem with new PCs).

Difficulties in handling large differential algebraic

equations systems.

Difficult convergence follow-up and debugging.

H82CYS - Computer System Intro to Process Simulation 41

Solve matrix equation: A X = B

where,

A = a known (i x i) coefficient matrix;

B = a know solution vector (i x 1);

X = an unknown vector (i x 1)

Example matrix with i = 3:

A (3x3) X (3x1) = B (3x1) X = A

-1

B

x

y

z

a

1

b

1

c

1

a

2

b

2

c

2

a

3

b

3

c

3

=

d

1

d

2

d

3

x

y

z

=

d

1

d

2

d

3

-1

a

1

b

1

c

1

a

2

b

2

c

2

a

3

b

3

c

3

H82CYS - Computer System Intro to Process Simulation 42

Solve for the following simultaneous

equations:

x + y + z = 1

2x - 2y + 5z = 1

2.5 y + z = 1

Set up matrix equation:

A X = B

x

y

z

1 1 1

2 -2 5

0 2.5 1

=

1

1

1

H82CYS - Computer System Intro to Process Simulation 43

H82CYS - Computer System Intro to Process Simulation 45

C1 C2

35 kg B

50 kg T

15 kg X

n

1

(kg)

0.673 kg B/kg

0.306 kg T/kg

0.021 kg X/kg

n

2

(kg B)

n

3

(kg T)

n

4

(kg X)

n

5

(kg)

0.059 kg B/kg

0.926 kg T/kg

0.015 kg X/kg

n

6

(kg B)

n

7

(kg T): 10% of T in feed to C1

n

8

(kg X): 90% of X in feed to C1

C1: 4 variables (n

1

, , n

5

)

3 material balances

= 1 local n

df

C2: 7 variables (n

1

, , n

5

)

3 material balances

= 4 local n

df

Process: 5 local n

df

3 ties (n

2

, n

3

, n

4

)

2 relations (recovery of T & X in C2 bottoms)

= 0 degrees of freedom

H82CYS - Computer System Intro to Process Simulation 46

C1 C2

35 kg B

50 kg T

15 kg X

n

1

(kg)

0.673 kg B/kg

0.306 kg T/kg

0.021 kg X/kg

n

2

(kg B)

n

3

(kg T)

n

4

(kg X)

n

5

(kg)

0.059 kg B/kg

0.926 kg T/kg

0.015 kg X/kg

n

6

(kg B)

n

7

(kg T): 10% of T in feed to C1

n

8

(kg X): 90% of X in feed to C1

C1 balances:

B: 35 = 0.673n

1

+ n

2

T: 50 = 0.306n

1

+ n

3

X: 15 = 0.021n

1

+ n

4

C2 balances:

B: n

2

= 0.059n

5

+ n

6

T: n

3

= 0.926n

5

+ n

7

X: n

4

= 0.015n

5

+ n

8

10% T recovery: n

7

= 0.1 (50) = 5.0

90% X recovery: n

8

= 0.9 (15) = 13.5

H82CYS - Computer System Intro to Process Simulation 47

Solve the mass balance equation using MS

Excel spreadsheet:

0.673n

1

+ n

2

= 35 (1)

0.306n

1

+ n

3

= 50 (2)

0.021n

1

+ n

4

= 15 (3)

0.059n

5

+ n

6

n

2

= 0 (4)

0.926n

5

+ n

7

n

3

= 0 (5)

0.015n

5

+ n

8

n

4

= 0 (6)

n

7

= 5.0 (7)

n

8

= 13.5 (8)

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