CHEMICAL PROCESS DIAGRAM

Chemical Process Diagram

SCOPE:
Students will be able to know:-

 Type of chemical process diagram

- Block Flow Diagram (BFD)
- Process Flow Diagram (PFD)
- Piping and Instrumentation Diagram (P&ID)

 How to read and draw BFD, PFD and P&ID

 Process equipments symbol and numbering

 Chemical Process Diagram

3 Levels of Diagram
-Block Flow Diagram (BFD)
-Process Flow Diagram (PFD)
-Piping and Instrumentation Diagram (P&ID)
 The Block Flow Diagram (BFD)

BLOCK FLOW DIAGRAM (BFD)

 The Block Flow Diagram (BFD)

Block Flow Diagram (BFD)

BFD shows overall processing picture of a chemical

complex:

-Flow of raw materials and products may be included

on a BFD

-BFD is a superficial view of facility – ChE information is

missing
 The Block Flow Diagram (BFD)

Example 1:
Mixed Gas
Toluene, C7H8 2610 kg/hr
10,000 kg/hr

Reactor Gas Separator Benzene, C6H6

C6H6
8,210 kg/hr
CH4
Hydrogen H2
820 kg/hr C7H8
Mixed Liquid

75% Conversion of
Toluene

Reaction : C7H8 + H2 C6H6 + CH4

Figure 1.1: Block Flow Diagram for the Production of Benzene

Example 2

Production of Ethane from Ethanol

Ethanol is feed to continuous reactor with presence of Acid Sulphuric
catalyzer to produce ethylene. Distillation process then will be applied to
separate ethylene-H2O mixture. Ethylene as a top product is then
condensate with condenser to perform liquid ethylene. Hydrogenation of
ethylene applies in another reactor with presence of Nickel catalyzer to
produce ethane as a final product. Develop BFD for these processes.

CH3CH2OH H2SO4 CH2=CH2 + H2O

CH2=CH2 + H2 Ni
CH3CH3
Hot water out

Ethylene, CH2CH2 (g) Ethylene liq. CH2CH2 (l)

Ethanol,
Cold water in Ethane, CH3CH3
C2H5OH CH2CH2
Reactor 1 Reactor 2
H2SO4 H2O Hydrogen, H2
Distillation
column Ni

H2O
 The Block Flow Diagram (BFD)

Exercise 1:

Ammonia-air mixture is feed to the bottom stream of an absorber

with flow rate of 10L/min. Water then feed to the upper stream of
the same absorber with desired flow rate of 5L/min. There are two
outputs from the absorber where upper stream is insoluble NH 3 and
bottom stream is NH3-Water mixture. This NH3-water mixture then
feed up to a batch distillation column. The column produces
ammonia gas as a top product which this product then will be
condensate with a condenser to produce liquid ammonia. Develop
Block Flow Diagram (BFD) for this process.
 The Block Flow Diagram (BFD)

Answer 1

Hot water
out
Insoluble
ammonia Ammonia
liquid
Water 5 L/min
Ammonia gas Condenser

Batch
Absorber Distillation
Cold water
in

Ammonia-water
mixture
Ammonia-air mixture
10 L/min
 The Block Flow Diagram (BFD)

Exercise 2:

Ethanol-water mixture is feed to a batch distillation column.

This distillation process will produce ethanol vapour at the top
product which then condensate to produce liquid ethanol which
then collected into a distillate product tank. This liquid ethanol
and an acetic acid liquid from a acid feed tank are then feed to
a reactor. An exothermic chemical reaction will producing ethyl
acetate (a type of ester). Draw BFD for this chemical process.
 The Block Flow Diagram (BFD)

Answer 2
Hot water
out

Ethanol
Condenser liq.
Ethyl
acetate
Reactor
Batch
distillation
Distillate
Cold product tank
water in
Ethanol-water
mixture

Acid feed
tank
The Process Flow Diagram (PFD)

PROCESS FLOW DIAGRAM

 The Process Flow Diagram (PFD)

SCOPE:

Students will be able to know:-

 Process Unit symbology

 How to read and draw PFD

 Process equipments symbol and numbering

 The Process Flow Diagram (PFD)

Process Flow Diagram (PFD)

PFD shows all process engineering information:

-The topology of the process – showing the connectivity of

all the streams and the equipment.

-Use appropriate conventions – consistency is important in

communication of process information.
 The Process Flow Diagram (PFD)

PFD will contains the following information:-

 All major pieces of equipment (descriptive name,
unique equipment no.), pumps and valves.
 All the utility streams supplied to major equipments
such as steam lines, compressed air lines, electricity,
etc.
 All process flow streams: identification by a number,
process condition, chemical composition.
 Basic control loops: showing the control strategy used
to operate the process under normal operations.
The Process Flow Diagram (PFD)
 The Process Flow Diagram (PFD)

PFD will contains the following information:-

- All major pieces of equipment (descriptive
name, unique equipment no.), pumps and
valves.
- All the utility streams supplied to major
equipments such as steam lines, compressed
air lines, electricity, etc.
 The Process Flow Diagram (PFD)

Process Unit Symbology

Symbol Description

Heat exchanger

H2O Water cooler

S Steam heater

Cooling coil
 The Process Flow Diagram (PFD)

Process Unit Symbology

Symbol Description

Heater coil

Centrifugal pump

Turbine type compressor

Pressure gauge
 The Process Flow Diagram (PFD)

Process Unit Symbology

Symbol Name Description

Stripper A separator unit used

commonly to liquid mixture
into gas phase

Absorber A separator unit used

commonly to extract mixture
gas into liquid phase
 The Process Flow Diagram (PFD)

Process Unit Symbology

Symbol Name Description

Distillation A separator unit used

commonly to crack liquid
column contains miscellaneous
component fractions.

Liquid mixer A process unit that used to

or
mix several components of
liquid.
 The Process Flow Diagram (PFD)

Process Unit Symbology

Symbol Name Description

Reaction A process unit where

chemical process reaction
chamber occurs

Horizontal tank A unit to store liquid or gas.

or cylinder
 The Process Flow Diagram (PFD)

Process Unit Symbology

Symbol Name Description

Boiler A unit for heating.

Centrifuge A separator unit that to

physically separated liquid
mixture. (exp: oil-liquid)
 The Process Flow Diagram (PFD)

Valve Symbology
Symbol Name

Gate Valve

Globe Valve

Ball Valve

Check Valve

Butterfly Valve
 The Process Flow Diagram (PFD)

Valve Symbology
Symbol Name

Relief Valve

Needle Valve

3-Way Valve

Angle Valve

Butterfly Valve
Example 3
Production of Ethane from Ethanol
Ethanol is feed to continuous reactor with presence of Acid Sulphuric
catalyzer to produce ethylene. Distillation process then will be applied to
separate ethylene-H2O mixture. Ethylene as a top product is then
condensate with condenser to perform liquid ethylene. Hydrogenation of
ethylene applies in another reactor with presence of Nickel catalyzer to
produce ethane as a final product. Develop PFD for these processes.
H2SO4
CH3CH2OH CH2=CH2 + H2O
CH2=CH2 + H2 Ni
CH3CH3

R-100 P-100 T-100 E-100 P-101 R-101

Reactor Pump Distillation Column Condenser Pump Reactor

Hot water out

Ethylene Ethylene liq.

E-100

V-104
Cold water
in V-106
CV-100 T-100
CV-101
V-105
Ethanol
V-101 V-102
H2SO4 V-100 Hydrogen
V-103 V-107 Ni
R-100 Ethane
R-101
P-100
H2O
P-101
 The Process Flow Diagram (PFD)

Exercise 3:

Ammonia-air mixture is feed to the bottom stream of an absorber

with flow rate of 10L/min. Water then feed to the upper stream of
the same absorber with desired flow rate of 5L/min. There are two
outputs from the absorber where upper stream is insoluble NH 3 and
bottom stream is NH3-Water mixture. This NH3-water mixture then
feed up to a batch distillation column. The column produces
ammonia gas as a top product which this product then will be
condensate with a condenser to produce liquid ammonia. Develop
Process Flow Diagram (PFD) for this process.
 The Process Flow Diagram (PFD)

Answer 3
T-100 T-101 E-100
Absorber Column Batch Distillation Column Condenser

Insoluble ammonia
gas Hot water out

Ammonia gas
Ammonia liquid
Water 5 L/min
Cold water in

Ammonia-air
mixture 10 L/min
Ammonia-water mixture
 The Process Flow Diagram (PFD)

Process Unit Tagging and Numbering

Process Equipment General Format XX-YZZ A/B
XX are the identification letters for the equipment classification
C - Compressor or Turbine
E - Heat Exchanger
H - Fired Heater
P - Pump
R - Reactor
T - Tower
TK - Storage Tank
V - Vessel
Y - designates an area within the plant
ZZ - are the number designation for each item in an equipment class
A/B - identifies parallel units or backup units not shown on a PFD
Supplemental Information Additional description of equipment given on top of PFD
 The Process Flow Diagram (PFD)

Y Letter

Area No. 1

Area No. 2

Area No. 3
 The Process Flow Diagram (PFD)

A/B Letter

Example
Hot water Hot water
out out
Ethylene Ethylene liq. Ethylene Ethylene liq.

Cold Cold
water in water in
Ethanol
H2SO4
Hydrogen Ethane Hydrogen Ethane
Ni Ni
H2O H2O

P-100 A/B P-100 A

P-100 B

In PFD In real plant, it means like above

 The Process Flow Diagram (PFD)

PFD will contains the following information:-

 All process flow streams: identification by a
number, process condition, chemical
composition.
 The Process Flow Diagram (PFD)

Stream Numbering and Drawing

- Number streams from left to right as much as possible.

- Horizontal lines are dominant.

Yes No No
Example 4

R-100 P-100 T-100 E-100 P-101 R-101

Reactor Pump Distillation Column Condenser Pump Reactor

Hot water out

Ethylene E-100 Ethylene liq.

6
V-104

Cold water in
T-100 CV-101 V-106
CV-100

V-105
Ethanol 5
1 V-101 V-102
H2SO4
4 Hydrogen
V-100 9
V-103 V-107 Ni
R-100
R-101 Ethane
3 8 10
2
H2O
7
P-101

P-100
 The Process Flow Diagram (PFD) (cont..)

Stream Information

- Since diagrams are small not much stream information

can be included.

-Include important data – around reactors and towers, etc.

Flags are used

Full stream data,

The Process Flow Diagram (PFD) (cont..)

Stream Information - Flag

600 Temperature
300
3 8 24 Pressure
9
6 7 10.3 Mass
1 10
Flowrate

108 Molar
600
Flowrate
24
2 5 12 Gas
Flowrate

11 Liquid
4
Flowrate
13
24
Example 5

R-100 P-100 T-100 E-100 P-101 R-101

Reactor Pump Distillation Column Condenser Pump Reactor

Hot water out

Ethylene E-100 Ethylene liq.

6
V-104

Cold water in
T-100 CV-101 V-106
28 25 CV-100

V-105
Ethanol 5
1 V-101 V-102 38 20
H2SO4
4 Hydrogen
V-100 9
V-103 V-107 Ni
R-100
R-101 Ethane
3 8 10
2 35
H2O
31.0
35 7
32.2 P-101

P-100
Stream Information - Full stream data,

Stream 1 2 3 4 5 6 7 8 9 10
Number
Temperature 25.0 35.0 35.0 35.0 35.0 60.3 41 38 54.0 45.1
(oC)
Pressure (psi) 28 32.2 31.0 31.0 30.2 45.1 31.3 24.0 39.0 2.6
Vapor fraction
Mass flow 10.3 13.3 0.82 20.5 6.41 20.5 0.36 9.2 20.9 11.6
(tonne/hr)
Mole flow 108 114.2 301.0 1204.0 758.8 1204.4 42.6 1100.8 142.2 244.0
(kmol/hr)
Example 6
R-100 P-100 T-100 E-100 P-101 R-101
Reactor Pump Distillation Column Condenser Pump Reactor

Hot water out

Ethylene E-100 Ethylene liq.

6
V-104
Cold water in
V-106
25 T-100
28 CV-100 CV-101
V-105
Ethanol 5 20
1 V-101 V-102
H2SO4 4 38 Hydrogen
V-100 9
V-103 V-107 Ni
R-100
R-101 Ethane
3 8
2 35 10
H2O
31.0
35 7
P-101
32.2

P-100

Stream Number 1 2 3 4 5 6 7 8 9 10
Temperature (oC) 25.0 35.0 35.0 35.0 35.0 60.3 41 38 54 45.1
Pressure (psi) 28 32.2 31.0 31.0 30.2 45.1 31.3 24.0 39 2.6
Vapor fraction
Mass flow (tonne/hr) 10.3 13.3 0.82 20.5 6.41 20.5 0.36 9.2 20.9 11.6
Mole flow (kmol/hr) 108 114.2 301.0 1204.0 758.8 1204.4 42.6 1100.8 142.2 244.0
 The Process Flow Diagram (PFD)

PFD will contains the following information:-

- Basic control loops: showing the control
strategy used to operate the process under
normal operations.
Example 7
R-100 P-100 T-100 E-100 P-101 R-101
Reactor Pump Distillation Column Condenser Pump Reactor

Hot water out

Ethylene E-100 Ethylene liq.

6
V-104
Cold water in
LIC V-106
25 T-100
28 CV-100 CV-101
V-105
Ethanol 5 20
1 V-101 V-102
H2SO4 4 38 Hydrogen
V-100 9
V-103 V-107 Ni
R-100
3 R-101 Ethane
2 8 10
35
H2O
31.0
35 7
P-101 LIC
32.2

P-100

Stream Number 1 2 3 4 5 6 7 8 9 10
Temperature (oC) 25.0 35.0 35.0 35.0 35.0 60.3 41 38 54 45.1
Pressure (psi) 28 32.2 31.0 31.0 30.2 45.1 31.3 24.0 39 2.6
Vapor fraction
Mass flow (tonne/hr) 10.3 13.3 0.82 20.5 6.41 20.5 0.36 9.2 20.9 11.6
Mole flow (kmol/hr) 108 114.2 301.0 1204.0 758.8 1204.4 42.6 1100.8 142.2 244.0
QUESTIONS?
 Chapter 1 - Chemical
Process Diagrams

Department of Chemical Engineering

West Virginia University

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Outline
 Flow Diagrams
 Block Flow Diagrams (BFD)
 Process Flow Diagrams (PFD)
 Piping and Instrument Diagrams (P&ID)
 Other common diagrams
 3-D plant layout diagrams

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3 Levels of Diagram
 Block Flow Diagram (BFD)
 Process Flow Diagram (PFD)
 Piping and Instrumentation Diagram (P&ID) –
often referred to as Mechanical Flow Diagram
Complexity Conceptual
increases understanding
increases
As chemical engineers, we are most familiar
with BFD and PFD.
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The Block Flow Diagram
(BFD)
 BFD shows overall processing picture
of a chemical complex
 Flow of raw materials and products may be
included on a BFD
 BFD is a superficial view of facility – ChE
information is missing

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Definitions of BFD
 Block Flow Process Diagram
 Figure 1.1
 Similar to sketches in material and
energy balances
 Block Flow Plant Diagram
 Figure 1.2
 Gives a general view of a large complex
plant
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The Block Flow Process
Diagram

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Developing a Process

 Target product is 37% formaldehyde in water. Known as

formalin
 Occurs of a silver catalyst at 200 oC and 2 – 3 atm
pressure
 Reaction 1 is the predominant reaction
 Develop a block flow diagram that describes the process
 B.P. Pure formaldehyde = -19.3 oC
B.P. Formalin = 96 oC

YSU In-Class Problem - Fall 2009

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The Block Flow Plant Diagram

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The Process Flow Diagram
 PFD shows all process engineering
information
 Diagram developed in junior year design
projects (especially the 2nd semester)
 Often PFD is drawn on large paper –
textbook breaks down information into 1
diagram and 2 tables

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The Process Flow Diagram (cont’d)
 The topology of the process – showing the
connectivity of all the streams and the
equipment

Example for toluene HDA – Figures 1.3 and
1.5

Tables 1.2 and 1.4 – list information that
should be on the PFD but cannot fit

Use appropriate conventions – consistency is
important in communication of process
information
ex. Table 1.2
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The Process Flow Diagram (cont’d)

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 The Process Flow Diagram (cont’d)
Process Equipment General Format XX-YZZ A/B
Table 1.2 : Conventions Used for Identifying Process Equipment
XX are the identification letters for the equipment classification
C - Compressor or Turbine
E - Heat Exchanger
H - Fired Heater
P - Pump
R - Reactor
T - Tower
TK - Storage Tank
V - Vessel
Y designates an area within the plant
ZZ are the number designation for each item in an equipment class
A/B identifies parallel units or backup units not shown on a PFD
Supplemental Additional description of equipment given on top of PFD
Information
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Equipment Numbering
 XX-YZZ A/B/…
 XX represents a 1- or 2-letter designation
for the equipment (P = pump)
 Y is the 1 or 2 digit unit number (1-99)
 ZZ designates the equipment number for
the unit (1-99)
 A/B/… represents the presence of spare
equipment
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Equipment Numbering (cont’d)
Thus, T-905 is the 5th tower in unit nine
hundred P-301 A/B is the 1st Pump in unit
three hundred plus a spare
 Use unambiguous letters for new equipment
 Ex. Turbine use Tb or J not T (used for tower)
 Replace old vessel V-302 with a new one of
different design - use V-319 (e.g.) not V-302 –
since it may be confused with original V-302

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Stream Numbering and
Drawing
 Number streams from left to right as
much as possible
 Horizontal lines are dominant

yes no no

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Stream Numbering and
Drawing (cont’d)
 Add arrows for
 Change in direction
 Inlet of equipment
 Utility streams should use convention
given in Table 1.3, lps, cw, fg, etc.

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Stream Information
 Since diagrams are small, not much
stream information can be included
 Include important data – around
reactors and towers, etc.
 Flags are used – see toluene HDA
diagram
 Full stream data, as indicated in Table
1.4, are included in a separate flow
summary table – see Table 1.5
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Stream Information - Flags

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The Process Flow Diagram (cont’d)
Table 1.4: Information in a Flow Summary
Essential Information
Stream Number
Temperature (°C)
Pressure (bar)
Vapor Fraction
Total Mass Flow Rate (kg/h)
Total Mole Flow Rate (kmol/h)
Individual Component Flow Rates (kmol/h)
Optional Information
Component Mole Fractions
Component Mass Fractions
Individual Component Flow Rates (kg/h)
Volumetric Flow Rates (m3/h)
Significant Physical Properties
Density
Viscosity
Other
Thermodynamic Data
Heat Capacity
Stream Enthalpy
K-values
Stream Name
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The Process Flow Diagram (cont’d)
A Portion of Table 1.5
Stream Number 1 2 3 4 5 6 7 8 9 10

Temperature (°C) 25 59 25 225 41 600 41 38 654 90

Pressure (bar) 1.90 25.8 25.5 25.5 25.0 25.5 2.6

25.2 23.9 24.0

Vapor Fraction 0.0 0.0 1.00 1.0 1.0 1.0 0.0

1.0 1.0 1.0

Mass Flow (tonne/h) 10.0 13.3 0.82 20.5 11.6

20.5 6.41 0.36 9.2 20.9

Mole Flow (kmol/h) 108.7 144.2 301.0 758.8 1204.4 42.6 142.2
1204.4 1100.8 1247.0

Component Mole Flow

(kmol/h)

Hydrogen 0.0 0.0 286.0 449.4 735.4 25.2

735.4 651.9 652.6 0.02

Methane 0.0 0.0 15.0 302.2 317.3

317.3 16.95 438.3 442.3 0.88

Benzene 0.0 1.0 0.0 6.6 7.6 106.3

7.6 0.37 9.55 116.0

Toluene 108.7 143.2 0.0 0.7 144.0 35.0

144.0 0.04 1.05 36.0

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Basic Control Loops
 Often the basic control loops (those
involving maintaining material balance
and reactor controls) are included on
the PFD; instrumentation and other
control loops are not shown

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Basic Control Loops

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Equipment Information
 Equipment are identified by number and
a label (name) positioned above the
equipment on the PFD
 Basic data such as size and key data
are included in a separate table
(Equipment Summary Table) Table 1.7
(and Table 1.6) in TBWS

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Equipment Information
A Section of Table 1.7: Equipment Summary
Vessel V-101 V-102
Temperature (ºC) 55 38
Pressure (bar) 2.0 24
Orientation Horizontal Vertical
MOC CS CS
Size
Height/Length (m) 5.9 3.5

Diameter (m) 1.9 1.1

Internals s.p. (splash plate)
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PFD Summary
 PFD, Equipment Summary Table, and
Flow Summary Table represent a “true”
PFD
 This information is sufficient for a
preliminary estimation of capital
investment (Chapter 5) and cost of
manufacture (Chapter 6) to be made.

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The Piping and Instrument
Diagram(P&ID)
P&ID – Construction Bible
 Contains: plant construction information

(piping, process, instrumentation, and

other diagrams)
 P&ID information is explained in Tables

1.8 and 1.9

 Conventions for instrumentation are

shown in Figure 1.10

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 P&ID

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Look at V-102 on P&ID
V-102 contains an LE (Level Element)
 LE senses liquid level in separator and

adjusts flow rate leaving

 LE opens and closes a valve depending

on liquid level
 LE and valve represent a feedback

control loop
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Other Common Diagrams
 Plot Plans – plan or map drawn looking
down on plant (drawn to scale with all
major equipment identified)
 Elevation Diagrams – show view from
side and give information about
equipments distance from ground

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Other Common Diagrams

Section of Plot Plan Section of Elevation Diagram

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Other Common Diagrams (cont’d)

 Piping Isometrics – show piping in 3-

dimensions
 Vessel Sketches – show key
dimensions of equipment and locations
of inlet and outlet nozzles etc.

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Scale Models and Virtual Plants

 25 years ago physical models were used for

review
 Now virtual or electronic models are generated
using software (3-d plant diagrams)
 Purpose of Models – catch errors such as

Piping clashes

Misaligned piping

Equipment not easily accessed

Sample points not easily reached by operators

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3-D Plant
Diagrams

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 Summary
 The three principal diagrams (BFD, PFD, and
P&ID) are used to convey increasingly specific
technical information about a process.
 Important to adhere to common standards for
these diagrams in order to avoid confusion
 Information on equipment layout is most clearly
conveyed through a 3-D plant layout diagram.

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 Mathematical Modeling of
Chemical Processes
Chapter 2

Mathematical Model (Eykhoff, 1974)

“a representation of the essential aspects of an existing
system (or a system to be constructed) which
represents knowledge of that system in a usable form”

Everything should be made as simple as possible, but

no simpler.
 General Modeling Principles
• The model equations are at best an approximation to the real
process.
• Adage: “All models are wrong, but some are useful.”
• Modeling inherently involves a compromise between model
Chapter 2

accuracy and complexity on one hand, and the cost and effort
required to develop the model, on the other hand.
• Process modeling is both an art and a science. Creativity is
required to make simplifying assumptions that result in an
appropriate model.
• Dynamic models of chemical processes consist of ordinary
differential equations (ODE) and/or partial differential
equations (PDE), plus related algebraic equations.
 Table 2.1. A Systematic Approach for
Developing Dynamic Models
1. State the modeling objectives and the end use of the model.
They determine the required levels of model detail and model
accuracy.
Chapter 2

2. Draw a schematic diagram of the process and label all process

variables.
3. List all of the assumptions that are involved in developing the
model. Try for parsimony; the model should be no more
complicated than necessary to meet the modeling objectives.
4. Determine whether spatial variations of process variables are
important. If so, a partial differential equation model will be
required.
5. Write appropriate conservation equations (mass, component,
energy, and so forth).
 Table 2.1. (continued)
6. Introduce equilibrium relations and other algebraic
equations (from thermodynamics, transport phenomena,
chemical kinetics, equipment geometry, etc.).
7. Perform a degrees of freedom analysis (Section 2.3) to
Chapter 2

ensure that the model equations can be solved.

8. Simplify the model. It is often possible to arrange the
equations so that the dependent variables (outputs) appear
on the left side and the independent variables (inputs)
appear on the right side. This model form is convenient
for computer simulation and subsequent analysis.
9. Classify inputs as disturbance variables or as manipulated
variables.
 Modeling Approaches
 Physical/chemical (fundamental, global)
• Model structure by theoretical analysis
 Material/energy balances
 Heat, mass, and momentum transfer
Chapter 2

 Thermodynamics, chemical kinetics

 Physical property relationships
• Model complexity must be determined
(assumptions)
• Can be computationally expensive (not real-
time)
• May be expensive/time-consuming to obtain
• Good for extrapolation, scale-up
• Does not require experimental data to obtain
(data required for validation and fitting)
 • Conservation Laws
Theoretical models of chemical processes are based on
conservation laws.

Conservation of Mass
 rate of mass  rate of mass  rate of mass 
Chapter 2

      (2-6)
accumulation   in   out 

Conservation of Component i
rate of component i  rate of component i 
   
 accumulation   in 

rate of component i  rate of component i 

   (2-7)
 out   produced 
 Conservation of Energy
The general law of energy conservation is also called the First
Law of Thermodynamics. It can be expressed as:
rate of energy  rate of energy in  rate of energy out 
     
 accumulation   by convection   by convection 
Chapter 2

net rate of heat addition   net rate of work 

   
  to the system from   performed on the system  (2-8)
 the surroundings   by the surroundings 
   

The total energy of a thermodynamic system, Utot, is the sum of its

internal energy, kinetic energy, and potential energy:
U tot U int  U KE  U PE (2-9)
  Black box (empirical)
•Large number of unknown parameters
•Can be obtained quickly (e.g., linear
regression)
•Model structure is subjective
Chapter 2

•Dangerous to extrapolate
 Semi-empirical
•Compromise of first two approaches
•Model structure may be simpler
•Typically 2 to 10 physical parameters
estimated
(nonlinear regression)
•Good versatility, can be extrapolated
 • linear regression
y c0  c1 x  c2 x 2
• nonlinear regression
y K 1  e  t /  
Chapter 2

• number of parameters affects accuracy of model,

but confidence limits on the parameters fitted must
be evaluated
• objective function for data fitting – minimize sum of
squares of errors between data points and model
predictions (use optimization code to fit
parameters)
• nonlinear models such as neural nets are
becoming popular (automatic modeling)
 Number of
births (West
Germany)
Chapter 2

Number of sightings of storks

Uses of Mathematical Modeling

• to improve understanding of the process
• to optimize process design/operating conditions
• to design a control strategy for the process
• to train operating personnel
 •Development of Dynamic Models
•Illustrative Example: A Blending Process
Chapter 2

An unsteady-state mass balance for the blending system:

rate of accumulation   rate of   rate of 
      (2-1)
 of mass in the tank  mass in  mass out 
 or d  Vρ 
w1  w2  w (2-2)
dt
where w1, w2, and w are mass flow rates.
Chapter 2

• The unsteady-state component balance is:

d  Vρx 
w1 x1  w2 x2  wx (2-3)
dt

The corresponding steady-state model was derived in Ch. 1 (cf.

Eqs. 1-1 and 1-2).
0 w1  w2  w (2-4)
0 w1x1  w2 x2  wx (2-5)
 The Blending Process Revisited
For constant  , Eqs. 2-2 and 2-3 become:
Chapter 2

dV
 w1  w2  w (2-12)
dt
 d  Vx 
w1x1  w2 x2  wx (2-13)
dt
 Equation 2-13 can be simplified by expanding the accumulation
term using the “chain rule” for differentiation of a product:
d  Vx  dx dV
 V  x (2-14)
dt dt dt
Substitution of (2-14) into (2-13) gives:
dx dV
Chapter 2

V   x w1x1  w2 x2  wx (2-15)
dt dt
Substitution of the mass balance in (2-12) for  dV/dt in (2-15)
gives:
dx
V  x  w1  w2  w  w1x1  w2 x2  wx (2-16)
dt
After canceling common terms and rearranging (2-12) and (2-16),
a more convenient model form is obtained:
dV 1
  w1  w2  w  (2-17)
dt 
dx w1 w2
  x1  x    x2  x  (2-18)
dt V  V
Chapter 2
Chapter 2 Stirred-Tank Heating Process

Figure 2.3 Stirred-tank heating process with constant holdup, V.

 Stirred-Tank Heating Process (cont’d.)

Assumptions:

1. Perfect mixing; thus, the exit temperature T is also the

Chapter 2

temperature of the tank contents.

2. The liquid holdup V is constant because the inlet and outlet
flow rates are equal.
3. The density  and heat capacity C of the liquid are assumed to
be constant. Thus, their temperature dependence is neglected.
4. Heat losses are negligible.
 For the processes and examples considered in this book, it
is appropriate to make two assumptions:

1. Changes in potential energy and kinetic energy can be

neglected because they are small in comparison with changes
in internal energy.
2. The net rate of work can be neglected because it is small
Chapter 2

compared to the rates of heat transfer and convection.

For these reasonable assumptions, the energy balance in
Eq. 2-8 can be written as
dU int 
dt

  wH  Q  (2-10)
 denotes the difference
U int the internal energy of
between outlet and inlet
the system conditions of the flowing

H enthalpy per unit mass streams; therefore

w mass flow rate  
-Δ wH = rate of enthalpy of the inlet
Q rate of heat transfer to the system stream(s) - the enthalpy
of the outlet stream(s)
 Model Development - I
For a pure liquid at low or moderate pressures, the internal energy
is approximately equal to the enthalpy, Uint H, and H depends
only on temperature. Consequently, in the subsequent
development, we assume that Uint = H and Uˆ int Hˆ where the
Chapter 2

caret (^) means per unit mass. As shown in Appendix B, a

differential change in temperature, dT, produces
ˆ a corresponding
change in the internal energy per unit mass, dU int ,

dUˆ int dHˆ CdT (2-29)

where C is the constant pressure heat capacity (assumed to be

constant). The total internal energy of the liquid in the tank is:

U int VUˆ int (2-30)

 Model Development - II
An expression for the rate of internal energy accumulation can be
derived from Eqs. (2-29) and (2-30):
dU int dT
VC (2-31)
dt dt
Chapter 2

Note that this term appears in the general energy balance of Eq. 2-
10.
Suppose that the liquid in the tank is at a temperature T and has an
enthalpy, Ĥ . Integrating Eq. 2-29 from a reference temperature
Tref to T gives,
Hˆ  Hˆ ref C T  Tref
  (2-32)
where Hˆ ref is the value of Ĥ at Tref. Without loss of generality, we
assume that Hˆ ref 0 (see Appendix B). Thus, (2-32) can be
written as:
Hˆ C T  Tref
  (2-33)
 Model Development - III
For the inlet stream

Hˆ i C Ti  Tref
  (2-34)
Chapter 2

Substituting (2-33) and (2-34) into the convection term of (2-10)

gives:

  wHˆ w  C Ti  Tref   w  C T  Tref 

      (2-35)
   

Finally, substitution of (2-31) and (2-35) into (2-10)

dT
V C wC  Ti  T   Q (2-36)
dt
 steam-heating: Q ws H v

dT
V C wC (Ti  T )  ws H v (1)
dt

0 wC (Ti  T )  w s H v (2)

subtract (2) from (1)

dT
V C wC (T  T )  ( ws  w s )H v
dt

divide by wC

V  dT H v
T  T  ( ws  ws )
w dt wC
 Define deviation variables (from set point)

y T  T T is desired operating point

u ws  ws ws (T ) from steady state
V dy H v H v V
Chapter 2

 y  u note that K p and  1

w dt wC wC w
dy
note when 0 y K p u
dt
dy
1  y  K p u
dt
General linear ordinary differential equation solution: sum of exponential(s)
Suppose u 1 (unit step response)
t
  
y (t ) K p  1  e 1
 
 
Chapter 2
 Example 1:
Ti = 40o C, T = 90o C, Ti = 0o C

s.s. balance: wC(T - Ti ) = w sH v

w s =0.83 106 g hr
H v =600 cal g
Chapter 2

C=l cal g o C
w=104 kg hr
 =103 kg m3
V=20 m3
V 2 104 kg
 V 2 104 kg
  2hr
w 104 kg hr
dy
2
dt
= -y + 6 10-5 u dynamic model
y T  T
u  ws  ws
 Step 1: t=0 double ws
T(0) = T y(0) = 0
u = +0.83 10 6 g hr
dy
2 = -y + 50
dt
y = 50 l - e -0.5t 
Chapter 2

T = y ss + T = 50 + 90 = 140o C

Step 2: maintain T = 140 o C / 24 hr

Step 3:final
then set u = 0, w s = 833 kg hr
dy
2 = -y + 6 10-5 u, y(0) = 50
dt
Solve for u = 0
y = 50e -0.5t t 
y 0 (self-regulating, but slow)

how long to reach y = 0.5 ?

 Step 4: How can we speed up the return from 140°C to 90°C?
ws = 0 vs. ws = 0.83106 g/hr
at s.s ws =0
y  -50°C T  40°C
Chapter 2

Process Dynamics
Process control is inherently concerned with unsteady
state behavior (i.e., "transient response", "process
dynamics")
 Stirred tank heater: assume a "lag" between heating
element temperature Te, and process fluid temp, T.
heat transfer limitation = heA(Te – T)
Energy balances
Chapter 2

dT
wCTi +h e A(Te -T)-wCT=mC
Tank: dt
dTe
Q - h e A(Te - T) = m e C e
Chest: dt
dT dT
0, e 0
dt dt
At s.s.
Specify Q  calc. T, Te
2 first order equations  1 second order equation in T
Relate T to Q (Te is an intermediate variable)
 y=T-T u=Q-Q Ti fixed

mm e C e d 2 y  m e C e m e C e m  dy 1
2
 
   
  y  u
wh e A e dt  heAe wC w  dt wC

Note Ce  0 yields 1st order ODE (simpler model)

Chapter 2

Fig. 2.2
Rv

1
q= h Rv: line resistance
Rv
 dh 1
A qi  h P  p  gh (2 - 57)
dt Rv
Chapter 2

linear ODE
P  p  gh
*
If q = Cv P - Pa Pa : ambient pressure

dh *
A qi  Cρgh
v q  Ci  hv (2-61)
dt

nonlinear ODE
Chapter 2
 Table 2.2. Degrees of Freedom Analysis
1. List all quantities in the model that are known constants (or
parameters that can be specified) on the basis of equipment
dimensions, known physical properties, etc.
2. Determine the number of equations NE and the number of
Chapter 2

process variables, NV. Note that time t is not considered to be a

process variable because it is neither a process input nor a
process output.
3. Calculate the number of degrees of freedom, NF = NV - NE.
4. Identify the NE output variables that will be obtained by solving
the process model.
5. Identify the NF input variables that must be specified as either
disturbance variables or manipulated variables, in order to
utilize the NF degrees of freedom.
 Degrees of Freedom Analysis for the Stirred-Tank
Model:
3 parameters: V , ,C

4 variables: T , Ti , w, Q
1 equation: Eq. 2-36
Chapter 2

Thus the degrees of freedom are NF = 4 – 1 = 3. The process

variables are classified as:
1 output variable: T
3 input variables: Ti, w, Q

For temperature control purposes, it is reasonable to classify the

three inputs as:
2 disturbance variables: Ti, w
1 manipulated variable: Q
 Biological Reactions
• Biological reactions that involve micro-organisms and enzyme catalysts
are pervasive and play a crucial role in the natural world.
• Without such bioreactions, plant and animal life, as we know it, simply
could not exist.
Chapter 2

• Bioreactions also provide the basis for production of a wide variety of

pharmaceuticals and healthcare and food products.
• Important industrial processes that involve bioreactions include
fermentation and wastewater treatment.
• Chemical engineers are heavily involved with biochemical and
biomedical processes.
 Bioreactions
• Are typically performed in a batch or fed-batch reactor.
• Fed-batch is a synonym for semi-batch.
• Fed-batch reactors are widely used in the pharmaceutical
Chapter 2

and other process industries.

• Bioreactions:
cells
substrate  more cells + products (2-90)
• Yield Coefficients:
mass of new cells formed
YX / S  (2-91)
mass of substrate consumed to form new cells

mass of product formed

YP / S  (2-92)
mass of substrate consumed to form product
 Fed-Batch Bioreactor

Monod Equation
Chapter 2

rg   X (2-93)

Specific Growth Rate

S
  max (2-94)
Ks  S

Figure 2.11. Fed-batch reactor

for a bioreaction.
 • Modeling Assumptions

1. The exponential cell growth stage is of interest.

2. The fed-batch reactor is perfectly mixed.
3. Heat effects are small so that isothermal reactor operation can
be assumed.
Chapter 2

4. The liquid density is constant.

5. The broth in the bioreactor consists of liquid plus solid
material, the mass of cells. This heterogenous mixture can be
approximated as a homogenous liquid.
6. The rate of cell growth rg is given by the Monod equation in (2-
93) and (2-94).
 • Modeling Assumptions (continued)

7. The rate of product formation per unit volume rp can be

expressed as
rp YP / X rg (2-95)
Chapter 2

where the product yield coefficient YP/X is defined as:

mass of product formed

YP / X  (2-96)
mass of new cells formed

8. The feed stream is sterile and thus contains no cells.

• General Form of Each Balance

 Rate of accumulation  rate in   rate of formation (2-97)

 • Individual Component Balances

• Cells:

• Product:

• Substrate:

• Overall Mass Balance

• Mass:

d ( XV )
 V rg (2-98)
dt

d  PV 
Vrp (2-99)
Chapter 2

dt
d( SV ) 1 1
F Sf  V rg  V rP (2-100)
dt YX / S YP / S

d (V )
 F (2-101)
dt
Chapter 2

Previous chapter Next chapter

Chemical Processes

What is Engineering?
July 25, 2007
Chemical Processes Outline

 Motivations
 Reactions
 Separations
 Calculations using Conservation of
Mass and Energy
 Distillation
Chemists vs Chemical Engineers

Chemists Chemical Engineers

 Design reaction  Design a process to

pathways to produce scale the chemist’s
a chemical from raw process to mass
materials produce the product

 Work in the laboratory  Work in a chemical

setting to produce plant to produce
material on the gram material in the ton and
to kilogram scale beyond range
 Why do we care about Chemical
Engineering?
Chemicals Are All Around

Dyes
Toothpaste Hydrogen
Shampoo
Gasoline
Fertilizer Food
additives
Soap
Decaffeinated
Coffee Cosmetics Polymers

Paint Sugar

Pharmaceuticals
 If that isn’t reason enough

 In the United States

 170 Major Chemical

Companies

 $400 Billion a year

 Employs more than a

million workers

http://money.cnn.com/2006/02/13/pf/college/starting_salaries/index.htm
Molecules that Chemicals Engineers
work with
 Small and Simple
Helium (He)
Ammonia (NH3)
Hydrogen Flouride (HF)
Trinitrotoluene (C6H2(NO2)3CH3)

 Large and Complicated

Insulin C257H383N65O77S6

 Large and Simple

Polyvinyl Chloride (-CH2-CHCl-)n
How to Produce Chemicals
 Two methods to obtain a desired
chemical

 Design a reactor to produce a chemical

from raw materials

 To isolate the compound that exists in

combination with other substances
through separation processes
 Chemical Reactions

Reactor
Products
Raw Materials
Raw Materials
Byproducts
Energy
Energy
Catalysts
Catalysts
 Possible Problem with Exothermic
Reactions
L

Energy Produced by
Reactor
reaction is proportional to
reactor volume L3

Energy Removed is
proportional to surface
A+B->C area L2

Possible Scale up Problem

Water Bath
 Separations
Exploits Differences of Material Properties

 Molecular Property  Separation Process

 Boiling Point  Distillation

 Freezing Point  Crystallization
 Particle size  Filtration
 Affinity to a  Chromatography
stationary phase
 Density  Centrifuge
 Selective affinity to  Adsorption
solid particles
 Separations: Unit Operations
Use separation processes to:
• Purify raw materials
• Purify products
• Purify and separate unreacted feed.

Most common types:

• Distillation
• Flash distillation
• Batch distillation
• Column distillation

• Absorption

• Stripping

• Extraction

• Chromatography
Mass and Energy Balances

Balance Equation
Input + generation – Output =
Accumulation

Control
Volume
Mass and Energy Balances
 For non-reacting systems
Generation = 0

 For systems operated at steady

state Accumulation = 0

Mass and Energy Balances reduce to

Input = Output
 Separations Calculation

V moles
40% C2H5OH

100 moles
Magic
10% C2H5OH
Separating
90% H2O
Machine

80 moles
x % C2H5OH
 Separation Calculation
V moles
40% C2H5OH

Magic
100 moles Separating
10% C2H5OH Machine
90% H2O

80 moles
x % C2H5OH

Conservation of total Moles 100 – (V+80) = 0

V =20
Conservation of moles of C2H5OH 100*.1 – (.4*V+x*80) = 0
x = 2.5%
Separations: Distillation
(Distillation Column)

Magic
Separating
Machine

Equilibrium Stages
 Distillation
Separates liquids based on differences in volatility!
Consider a liquid mixture of A and B:

Boiling point of A: 70 C
Boiling point of B: 100 C

As mixture begins to boil, the vapor phase becomes

richer in A than the liquid phase!

Condense vapor phase to get a mixture with a higher

concentration of A!
As temperature increases, the concentration of B in
the vapor phase increases.
What would be the composition of the vapor phase if the entire
liquid mixture vaporized?
Distillation
Distillation: Equilibrium Stages
A) Phases are brought into close contact
B) Components redistribute between phases to
equilibrium concentrations
C) Phases are separated carrying new component
concentrations
D) Analysis based on mass balance

• L is a stream of one phase; V is a stream of another phase.

• Use subscripts to identify stage of origination (for multiple
stage problems)
• Total mass balance (mass/time): L0 + V2 = L1 + V1 = M
Distillation
Represent vapor liquid equilibrium data for more volatile
component in an x-vs-y graph

Pressure constant, but temperature is changing!

 Distillation: McCabe-Thiele Calculation
Calculation of theoretical number of equilibrium stages

xD

Operating Line
xF
xB
Distillation: McCabe-Thiele
Distillation

 Benefits  Drawbacks

 Applicable for  High heating and

many liquid cooling costs
systems
 Technology is well  Azeotropes
developed
 High Throughput
Azeotrope
Separations limitation

Due to molecular interactions. Composition of vapor

equal to composition of liquid mixture.
Distillation

Batch distillation
apparatus – only one
equilibrium stage!
Conclusions

 Chemicals are produced by

reactions or separations
 The driving force for separations are
property differences
 Mass and Energy are Conserved
 Distillation is the workhorse of
separations
Today’s Laboratory
 Three Parts:
 Energy Transfer
 Chromatography

 Batch Distillation
 (One equilibrium stage)
Today’s Laboratory: Energy Transfer

Want efficient transfer and conversion

of energy ($$)

In lab, will be examining energy

transfer in the form of heat:
warming a pot of water with a hot
plate – what is the efficiency of
energy transport from electricity to
the water?
Today’s Laboratory: Chromatography
 Separation technique that takes
advantage of varying affinities of solutes
for a given solvent traveling up a filter
paper.
 Solutes: colored dyes
 Solvents: water, methanol, 2-propanol
 Measure the distance traveled by the
solutes and solvents!

**Methanol and 2-propanol are poisons! Wear

safety goggles, do not ingest or inhale and
rinse skin immediately if spilled.
Today’s Laboratory: Distillation
 Using distillation to separate a liquid
mixture of ethanol and water
 Ethanol is the more volatile material (it will boil
first)
 Take samples of distillate with time to
determine the concentration of ethanol in
the mixture!

**Ethanol is a poison! Wear safety goggles, do

not ingest or inhale and rinse skin immediately
if spilled.
 Assume three components: A = dye, B = oil, C =
water
xA = mass fraction of A in stream L
yA = mass fraction of A in stream V
(e.g., L0 xA0 = mass of component A
in stream L0 )
Component mass balance (mass/time):
L0 xA0 + V2 yA2 = L1 xA1 + V1 yA1
= M xAM
L0 xC0 + V2 yC2 = L1 xC1 + V1 yC1
= M xCM
(equation for B not necessary because
xA + xB + xC = 1)
Suppose the following: V is oil (B) contaminated with dye
(A). L is water (C) which is used to extract the dye from the
oil. When V comes in contact with L, the dye redistributes
itself between the V and L. L and V are immiscible (i.e., two
distinct liquid phases).
Oil flow = V(1 - yA) = V’ = constant
Water flow = L(1 - xA) = L’ = constant
Then, for mass balance of the A component:
Another assumption: dye concentrations yA1, xA1
come into equilibrium according to Henry’s Law: yA1 =
H xA1 , where H depends on the substances A, B, C.
Specific problem: 100kg/hr of dye-contaminated oil
(1% by weight) is mixed with 100 kg/hr of water to
reduce the dye concentration in the oil. What is the
resulting dye concentration in oil after passing through
the mixing stage if dye equilibrium is attained and
Henry’s constant H = 4?
Sol’n:
L’ = 100kg/hr V’ = 100 ( 1 - .01) =
99 kg/hr
xA0 = 0 (no dye in incoming water)
yA2 = .01 (initial contamination in oil)
yA1 = 4 xA1 (equilibrium concentration of dye
between oil and water)
 *
xD
Rectifying operating line

* zF

q-line

y-int ~ 0.36 Stripping operating line

*x
B

Nideal = 6 2/3
 Process Instrumentation
and Control

© 2012 G.P. Towler / UOP. For educational use in conjunction with

Towler & SinnottChemical Engineering Design only. Do not copy
Chemical Engineering Design
 Process Instrumentation & Control
• Control valves make a significant contribution to pressure drop (see later
lecture on hydraulics)

• Control valve location can create a need for additional pumps and
compressors, and must be decided in order to size the pumps and
compressors

• It is therefore necessary for the design engineer to understand the plant

control philosophy even at the PFD stage and the PFD usually shows
the location of control valves

• More details of process control are usually included in the piping and
instrumentation diagram (P&ID) – see Ch 5

• This lecture is a very brief overview of control for design purposes –

more will come in your process control class

Chemical Engineering Design

 Process Instrumentation & Control
• Basics of process control

• Process instrumentation

• Reading a P&ID

• Control of unit operations

• Process safety instrumentation

• Plant-wide control and optimization

Chemical Engineering Design

 Objectives of Process Control
• Ensure stable process operation
– Particularly, keep the plant operating under safe conditions
– Minimize damage to equipment due to variation in plant
conditions

• Ensure operation meets product specifications

• Minimize impact of external disturbances

– Example: change in ambient temperature

• Optimize process performance

– Maintain process throughput
– Minimize operating costs

Chemical Engineering Design

 Control Loop Components
Instrument line
Alarms

Actuator
Controller

Process or
utility stream
Final control Sensing
element element

• The sensing instrument detects the measured variable and sends a

signal to a controller, which signals the actuator to close or open a
control valve and adjust the manipulated variable (usually a flow rate)

Chemical Engineering Design

 Control Valves
• The final control
Actuator element is usually a
control valve
– Exceptions: electric
heaters, mixers,
variable speed drives

• The actuator is either a

motor or a bellows that
opens or closes the
Valve valve in response to
the signal
Source: Valve Manufacturer’s Association, www.vma.org

Chemical Engineering Design

 Types of Control Loop
Feedback Feed Forward

• Control system measures changes • Control system measures

in a process output and then disturbance and adjusts
adjusts manipulated variable to manipulated variable to
return output to set point compensate for it so that
controlled output is not affected
• Can be slow if process response
time is long • Requires greater knowledge of
system response

Disturbance
Controller

Manipulated Process Controlled

variable output

Chemical Engineering Design

 Feedback Control
Error Controller
Set + signal Function
point - generator

Input Output

Sensing Final control

element element
Measured variable Manipulated variable

Process

• Controller computes error between input and set point

and adjusts output based on a control algorithm

Chemical Engineering Design

 Typical Control Algorithms
• P: Proportional
• Controller output is proportional to error SP
• The proportionality constant is called the controller gain
• High gain gives fast response, but can lead to instability
• Low gain can cause offsets time

• I: Integral
• Output is proportional to integral of error
• Eliminates offsets from P control, but makes response more sluggish

• D: Derivative
• Output is proportional to rate of change of error
• Damps out instability and allows higher gain to be used

• Other functions such as summation, multipliers, and

advanced models can be easily coded in digital controllers
Chemical Engineering Design
 PID Controller Response
• For a PID Controller,
 t 
de
 
Controller Output = G  e + (1 / Ti) e dt - Td   

 o   dt  

where: G = Controller gain
e = Error (set point minus measured variable)
Ti = Integral time constant
Td = Derivative time constant

• The controller output is proportional to the error, the time

integral of the error, and the rate of change of the error. G, T i
and Td are the controller tuning parameters.
• Much more of this in control class

Chemical Engineering Design

 Ratio Control
• One stream is controlled in
ratio to another

• Often used for controlling

feed rates to try to maintain
stoichiometry

• Also used in some types of

distillation column control
to set reflux or boil-up
ratios

Chemical Engineering Design

 Cascade Control
• One primary controller is used to adjust the set point of a second
secondary controller

• Used to minimize outside load variations and increase process

stability

• Example: reactor
temperature (primary
controller) cascades onto
coolant flow controller
(secondary) to control
reactor temperature

Chemical Engineering Design

 Process Instrumentation & Control
• Basics of process control

• Process instrumentation

• Reading a P&ID

• Control of unit operations

• Process safety instrumentation

• Plant-wide control and optimization

Chemical Engineering Design

 What Can Be Measured?
(& How Easily)
Easy Difficult

• Temperature • L/L level

• Pressure • pH

• Flow rate • Certain components

– oxygen, sulfur, hydrogen, CO
• V/L Level
• Composition
• Pressure difference
• Density
• Conductivity
• Voidage
• Easy means cheap, reliable instrument with fast response time and
accurate measurement
Chemical Engineering Design
 Temperature Measurement:
Thermocouples
• When a junction between dissimilar wires is heated, an
EMF (voltage) is developed, which can be read by a
millivolt transmitter

• The junction is usually housed in a thermowell

Typical

High T

Chemical Engineering Design

 Temperature Measurement:
Thermocouples
• Response depends on thermowell location and heat
transfer
– Instrument error is usually  3 to 4 F
– There may be additional offsets if the thermowell is incorrectly
located

• Response is fast if located in a flowing stream

• Sometimes thermocouples are also strapped to walls of

vessels
– For high temperature processes or processes with large
exotherms

Chemical Engineering Design

 Pressure Measurement
• Pressure instruments usually measure differential pressure

• If one side is atmospheric pressure then the difference is the process

gauge pressure (usually written barg or psig), not absolute pressure
(bara, psia)

• Several possible methods:

– Mechanical: measure displacement of a bellows or Bourdon tube
– Electrical: attach a strain gauge to a bellows
– Capacitance: diaphragm moves capacitor plate (most common type)
– Piezoelectric: measures change in semiconductor conductivity

• Pressure measurement devices respond quickly and accurately

• Differential pressure measurement is used as the basis for flow and

level measurement

Chemical Engineering Design

 Flow Rate Measurement
• Place a restriction in the flow path and measure the
resulting pressure drop using a differential pressure (PD)
cell

• If fluid properties are known, results can be calibrated to

flow rates

PD PD

Orifice Meter Venturi Meter

Chemical Engineering Design
 Level Measurement
Displacement Differential Pressure

• Displacer moves up and down • Measures static head of liquid

with level due to bouyancy using a differential pressure
cell
• Displacer movement is
detected via mechanical or • Density of the liquid and vapor
magnetic linkage must be known and constant

Sensor element

PD

Chemical Engineering Design

 Composition Measurement
• Some components can be detected at low concentrations using sensors
that have been designed to pick up that component
– Examples: O2, CO, H2S, H2
– Component sensors are often sensitive to other components, so check
carefully with vendor to make sure the device is rated for the application

• More detailed composition can be measured by on-line GC methods

– TCD: thermal conductivity detector
– FID: flame ionization detector
– Response can be slow (5 to 30 minutes), particularly if a long column is used

• Online NIR can be used in some cases

• Composition is often inferred from other properties

– Boiling point
– Conductivity

Chemical Engineering Design

 Process Instrumentation & Control
• Basics of process control

• Process instrumentation

• Reading a P&ID

• Control of unit operations

• Process safety instrumentation

• Plant-wide control and optimization

Chemical Engineering Design

 Piping and Instrument Diagrams
• The P&ID shows all the instruments and valves in the process
– Not just control loops
– Vents, drains, sample points, relief valves, steam traps, isolation valves,
etc.

• The P&ID usually also indicates line sizes and pipe metallurgy

• Companies occasionally use their own symbols, but U.S. standard

is ISA-5.1-1984 (R1992) from the International Society for
Automation

• The P&ID is usually produced in consultation with a specialist

controls engineer

• Example of real P&ID: see Ch5

Chemical Engineering Design

 ISA 5.1 P&ID Symbols
Control Valves

General Three-way Globe Diaphragm

Actuators

S D M

Diaphragm or Solenoid Digital Rotary motor

unspecified actuator

Chemical Engineering Design

 Valve Failure Positions

Fails open Fails closed Fails locked in Failure mode

current position indeterminate

• It is important to specify what happens to a control valve

if the signal fails

• The final valve position has an impact on process safety

and pressure relief scenarios and may affect other
instrumentation

Chemical Engineering Design

 ISA 5.1 Instrument Lines
• Most newer plants use
Instrument supply or connection to process
electric signals
Undefined signal
• Pneumatic signals are
Pneumatic (instrument air) signal found in older plants and
locations where electric
signals would be unsafe
or Electric signal (4 to 20 mA)
• Binary signals are used
for digital signals and for
solenoids and other on-
or Electric binary (on-off) signal off devices
• Instrument lines are
Internal system link (software or data link)
always drawn lighter
than process lines on
the P&ID

Chemical Engineering Design

 ISA 5.1 Controller Symbols

Field mounted Panel mounted Panel mounted in Dual function

in primary auxiliary location instrument
location (local panel)

Distributed Control Shared Display Symbols

Field mounted shared display device with limited access to adjustments

Shared display device with operator access to adjustments

*AH
*AL Shared display device with software alarms (* is measured variable)

Chemical Engineering Design

 Shared Display Devices
• Most plant control rooms now use shared
display devices that show the outputs of
multiple instruments on a VDU screen

• Operator can see a flow diagram that

identifies where the instrument is and can
enter set points

• Software also allows data to be plotted as

trends

• Data can be accessed remotely

Source: UOP

• Data is collected and logged for process

records
Chemical Engineering Design
 ISA 5.1 Nomenclature
PIC

Pressure Indicator Controller

• Two- to four-letter codes are used to identify the

instrument or controller

• First letter always indicates the initiating or measured

variable

• Subsequent letters I = indicator, R = recorder, C =

controller, T = transmitter, V = valve, Z = other final
control element, S = switch, Y = compute function, AH =
high alarm, AL = low alarm
Chemical Engineering Design
 ISA 5.1 Nomenclature: First Letters
• A Analysis (composition) • Q Quantity

• F Flow • R Radiation

• FF Flow ratio • T Temperature

• J Power • TD Temperature differential

• L Level • W Weight

• P Pressure (or vacuum) • C, D, G, M, N, O can be user-

defined variables
• PD Pressure differential

Chemical Engineering Design

 Exercise: Identify The Instrument
• Can you figure out what each of these ISA 5.1 codes
means and what the instrument does?
– TRC
– AR
– PAH
– PAHH
– LI
– PC
– TSH
– FFY
– PT
– JIAL

Chemical Engineering Design

 ISA 5.1 Other Common Symbols

Restriction orifice Pressure relief Hand control valve Gate valve or

or safety valve isolation valve

Self-contained Stop check (non-

backpressure return) valve
regulator

Chemical Engineering Design

 Process Instrumentation & Control
• Basics of process control

• Process instrumentation

• Reading a P&ID

• Control of unit operations

• Process safety instrumentation

• Plant-wide control and optimization

Chemical Engineering Design

 Level Control
• A level control is needed
whenever there is a V/L or
LAH LIC
LT
LAL L/L interface

• Level control sets

M
LV
inventories in process
equipment

• Many smaller vessels are

sized based on level control
response time

Chemical Engineering Design

 Pressure Control
• Pressure control is usually by venting a
gas or vapor

• In hydrocarbon processes, off-gas is

often vented to fuel

• In other processes, nitrogen may be

brought in to maintain pressure and
vented via scrubbers

• Most common arrangement is direct

venting (shown)

• Several vessels that are connected

together may have a single pressure
controller
Chemical Engineering Design
 Pressure Control
• If vapor has a high
loading of condensable
material, then pressure
control is on the vent
gas stream from the
condenser

Chemical Engineering Design

 Pressure Control: Condensers
PIC
Coolant
PT PV
Process
vapor
Process PT
PIC

PV Coolant

• Alternatively, for a condenser, we can control the coolant

supply or the heat transfer surface (by varying the liquid
level)

• These methods control pressure by changing the rate of

condensation

Chemical Engineering Design

 Flow Control
• Most common arrangement is a control valve
downstream of a pump or compressor

• Using a variable speed drive is a more efficient method,

but higher capital cost

Chemical Engineering Design

Flow Control: Reciprocating Pump
• Reciprocating pumps
and compressors and
other positive
displacement devices
deliver constant flow
rate

• Flow can be controlled

by manipulating a spill-
back to the pump feed

Chemical Engineering Design

Flow Control: Vaporizer
• Vaporizer flow control
needs to prevent liquid
accumulation

• Hence use level

controller to actuate
heat input to the
vaporizer and maintain a
constant inventory

• Control of liquid flow in

is easier than control of
vapor flow out
Chemical Engineering Design
Temperature Control: Single Stream
• Heaters and coolers
are usually controlled
by manipulating the
flow rate of the hot or
cold utility stream

• Final control element

can be on inlet or
outlet of utility side

Chemical Engineering Design

 Temperature Control: Heat Exchangers

• Temperature control
for an exchanger is
usually by
manipulating the flow
through a bypass

• Only one side of an

exchanger can be
temperature controlled

• It is also common to see exchangers with no temperature

control and have temperature control on the downstream
heater and cooler

Chemical Engineering Design

 Temperature Control: Air Coolers

• Ambient air temperature varies, so air coolers are

oversized and controlled by manipulating a bypass

• Alternatively, air cooler can use a variable speed motor,

louvers or variable pitch fans – see lectures on heat
exchange equipment

Chemical Engineering Design

 Distillation Control
• Distillation control is a specialized subject in its own right

• In addition to controlling condenser pressure and level in the

sump, a simple distillation column has two degrees of
freedom
• Material balance (split) and energy balance (heat input or removed)
• Therefore needs two controllers
• Therefore has the possibility that the controllers will interact and “fight” each other

• Side streams, intermediate condensers & reboilers, pump-

arounds, etc. all add extra complexity and degrees of
freedom

• There are several good books on this subject

• Kister, H.Z., 1989, Distillation Operation, McGraw-Hill
• Luyben, W.L. 2006, Distillation Design and Control Using Aspen Simulation, Wiley

Chemical Engineering Design

Distillation: Temperature Pattern Control
• Tray temperature is used to infer
composition

• Composition is used to adjust

TC
reflux rate and reboiler heat input

• Tray locations for temperature

detectors need to be chosen
carefully
TC
LC

Steam • Controllers can fight each other

– not a good scheme

• Material balance control

schemes are more robust

Chemical Engineering Design

Distillation: Material Balance Control
PC

• Direct control of distillate

LC
composition by using tray
temperature to infer
composition and control
TC
distillate flow rate

• Flow control on (constant)

boil-up rate could be set in
ratio to feed if feed flow rate
LC

was highly variable

FC

Chemical Engineering Design

Distillation: Material Balance Control
PC

• Indirect control of distillate

LC composition by using tray
temperature to infer
composition and control reflux
TC
rate

• Flow control on (constant)

boil-up rate could be set in
LC
ratio to feed if feed flow rate
FC
varies

Chemical Engineering Design

Distillation: Material Balance Control
PC

• Direct control of bottoms

composition by using tray
LC

FC

temperature to infer
composition and control
bottoms flow rate
TC • Flow control on (constant)
LC
reflux rate could be set in
ratio to feed if feed flow rate
varies

Chemical Engineering Design

Distillation: Material Balance Control
PC

• Indirect control of bottoms

LC composition by using tray
FC
temperature to infer
composition and control boil-
up rate

TC
• Flow control on (constant)
reflux rate could be set in
LC
ratio to feed if feed flow rate
varies

Chemical Engineering Design

 Batch Distillation

FV

FT
FIC
TE

FIC TT FY

FT FV

Intermittent
Steam drain
Intermittent Trap
charge

• Reflux flow control adjusted based on temperature (used

to infer composition)

Chemical Engineering Design

 Reactor Control
• Control of flow is usually carried out on cold reactor feeds
– Flows are often ratio controlled to get close to desired
stoichiometry or maintain desired excess of one feed

• Pressure control is on reactor vapor outlet or on vent

space

• Level control maintains inventory for liquid phase reactors

• Temperature control can be

– On feeds
– On heating or cooling jacket
– On recirculation through external heaters or cooler
– By controlling flow of quench/reheat streams

Chemical Engineering Design

 Typical Stirred Tank Reactor Control
Scheme
PIC
PT

To vent
system
M
FIC
FV FT

Feed A
FIC TT
TIC FIC
FV FT
LAH LIC
LT
TE LAL
FV
FT
Feed B

Coolant • Temperature
cascade control of
coolant flow
Product
• Independent flow
control of feeds
Chemical Engineering Design
 Exercise: Gas Recycle Process

• Remember the simple flowsheet introduced in the lecture on simulation?

• Liquid feed is mixed with recycle gas, heat exchanged against reactor
effluent, heated to reactor temperature then passed over fixed bed of
catalyst. Product is cooled and liquid product is recovered. Unconverted gas
is recycled with purge to prevent accumulation of inerts

Chemical Engineering Design

 Exercise: Gas Recycle Process

• What controllers would you use?

• Where would you place them?

Chemical Engineering Design
 Process Instrumentation & Control
• Basics of process control

• Process instrumentation

• Reading a P&ID

• Control of unit operations

• Process safety instrumentation

• Plant-wide control and optimization

Chemical Engineering Design

 Role of Controls in Process Safety
• Control system is involved in three
levels of process safety
– Keeping plant operation steady
– Sounding alarms to notify operator Emergency Response
in Community
when variables are out of limits Emergency Response
– Automatically shutting the plant down in Process Unit

when necessary Pressure Relief System

Automatic
AutomaticSafety
SafetyShutdowns
Shutdowns

Critical Alarms & Operator Intervention

Basic
BasicProcess
ProcessControl
Control

Plant Design (Inherent Safety)

Chemical Engineering Design

Process Control, Alarms and Shutdowns
• Controlled parameters naturally fluctuate around set point
Variable
AH
Set point
AL time
Shutdown

• If the measured variable exceeds a preset limit an alarm

should alert the operator to take appropriate action
• Alarm limits should be set far enough from normal process variation to avoid
nuisance alarms

• If the measured variable exceeds a safe operating limit

then an automatic plant shutdown may be necessary
• Shutdown limit should be set far enough from alarm limit that the operator has
a chance to respond to the alarm
• But not so far that no time is left to safely shut the plant down

Chemical Engineering Design

 Standards for Safety Instrumentation
• ISA S84.01 Safety Instrumented Systems
• U.S. standard for emergency shutdown systems
• Primary goal is to protect people, not plant or profits
• ISA S84.01 = IEC 61511

• IEC 61508 & 61511

• IEC = International Electrotechnical Commission
• International standards for safety instrumented systems

• Standards define requirements for sensors, solvers (logic), and final

elements (valves, switches)

• Consult most recent version of standards for current best practices

• Other standards also recommend best practices for alarm levels,

vessel sizing to allow adequate control, etc.

Chemical Engineering Design

 Safety Integrity Levels
• ISA S84.01 defines three levels of safety integrity
depending on the availability of the SIS

• Availability = time the system is available / total time

• Safety Integrity Levels

SIL Availability System redudancy
– SIL 1 90 – 99% Non-redundant
– SIL 2 99 – 99.9% Partially redundant
– SIL 3 99.9 – 99.99% Totally redundant

• Redundant system means instrumentation is duplicated

Chemical Engineering Design

 Safety Integrity Level
• SIL should be determined during a process hazard
analysis (see Ch10 and lectures on process safety)

• SIL required depends on risk of operator exposure and

injury
– Can be calculated using fault trees
– See Ch10 and later lecture

• SIL determines the type of instrumentation that should

be used

Chemical Engineering Design

 Process Alarms and Shutdown Trips

• Software alarms can be set on instruments and controllers through the

digital control system and show up on shared displays

• Separate alarm and shutdown instrumentation can also be used, for

higher redundancy
Chemical Engineering Design
 Caution on Software Alarms
• There is a temptation to put lots of software alarms in digital control
systems

• If there are too many alarms then they can become a distraction to
the operators
– Increasing the chance of human error
– Increasing the chance that the operator will ignore the alarm, switch it
off, or acknowledge it without taking action
– Increased chance of an “alarm flood”

• Alarms should be carefully placed and calibrated to make sure that

they serve the purpose of the designer

• Operators should be trained to understand the importance of every

alarm on the plant

Chemical Engineering Design

 Process Instrumentation & Control
• Basics of process control

• Process instrumentation

• Reading a P&ID

• Control of unit operations

• Process safety instrumentation

• Plant-wide control and optimization

Chemical Engineering Design

 Plant-Wide Control
(Advanced Process Control, APC)
All new plants and most older plants have the instruments and controllers
connected to a plant-wide digital control system (DCS). Using the DCS:
• Operators can update individual controller set points
via shared displays

• Plant information systems can log data

• Feedforward and multivariable predictive control can

be implemented more easily

• Plant real-time optimization can be implemented

through the control system
Most controllers now have microprocessors built into them, so the
computational capacity that is needed is not necessarily located in the
control room
Chemical Engineering Design
 Plant-Wide Control Issues
• Where do we control inventories?
– All vessels that have a liquid level
– Do we need extra surge volume to keep operations steady?

• Where is the best place to control pressure?

– Single PC setting plant back-pressure?
– Need for different pressure levels?

• Where is best place to control material balance?

– Can only control flow in one place per feed stream
– Control after removing contaminants?
– Ratio control?
– What about recycles?

Chemical Engineering Design

 Plant-Wide Control Issues

• Where is best place to control temperatures?

– Heaters and coolers only?
– Control of heat exchanger networks?

• How do we meet product specifications?

– Use of on-line analytical instruments?
– Inference through bubble point?
– Sampling of product storage tank?

• How do we optimize the process?

– Maximize throughput and product yield while staying on spec?
– Minimize cost of production?
– Maximize time on stream between shutdowns?

Chemical Engineering Design

 Multivariable Predictive Control
• What if we have three manipulated variables that interact
with each other through non-linear equations?

Measured variable 1

Measured variable 2

Measured variable 3

Control Valve 1

Control Valve 2

Control Valve 3

• Single Input Single Output (SISO) controllers will have a

hard time responding and will tend to have strong
interactions with each other (tendency to fight)
Chemical Engineering Design
 Multivariable Predictive Control
• In this situation, instead of SISO controllers we need a
Multiple Input Multiple Output (MIMO) controller

• The controller algorithm is a model that captures the non-

linear interaction between the manipulated variables
– Does not have to be a “fundamental” model
– Does have to capture dynamic response
– Can be tuned from plant operation

• Hence another name for multivariable predictive control is

model-based predictive control

• With MIMO devices, there is no longer a direct pairing of

measured and manipulated variables as in the earlier unit
operations examples
Chemical Engineering Design
 MIMO Example: Gas Mass Flow
Controller
FY FIC

FV
FT PT TT

• Gas mass flow cannot be measured or controlled directly

• By measuring volume flow, temperature and pressure we

can compute mass flow as long as composition is known
and steady
• This is actually MISO, not MIMO, but the FY could talk to another device such
as a ratio controller

Chemical Engineering Design

 Device Communication Standards
• Now that individual controllers (and even instruments)
contain microprocessors, the computational power of the
DCS is distributed

• To make best use of this distributed computation power,

the devices need to be able to communicate with each
other

• Communication standards are set by ISA, IEC and the

controller manufacturers and are currently evolving
rapidly

Chemical Engineering Design

Evolution of Controller Communication
Standards

Manual Control

Pneumatic Analog

Electronic Analog

Digital

Fieldbus (ISA SP50)

Wireless (ISA SP100)

?!?!?!?
Source: UOP

Chemical Engineering Design

 Fieldbus (ISA SP50)

• Digital device communication

protocol that allows “plug and
play” connection of devices

• Requires less wiring and

gives greater reliability
through redundancy

• Different control companies

have variations on the
standard, so system
compatibility and
interoperability are issues
Source: UOP

Chemical Engineering Design

 Wireless Communication (SP100)
Advantages Problems

• No cable runs • Interference from other

wireless devices
• Quicker and cheaper to set up
• Signal blocking due to
• Portable control room steelwork
• Improved safety (electric • Signal loss creates need for
cables are easily damaged by greater redundancy
fires)

The controls companies are currently putting a lot of effort

into developing the devices and standards for implementing
wireless control
Chemical Engineering Design
 Real Time Optimization
• A DCS can be programmed to carry out
optimization of plant performance by Optimizer
updating controller set points and MPC
Targets for KPIs
algorithms

• The optimizer is usually a higher level DCS

program that runs less frequently and is
used to adjust set points periodically by Set points
computing target values for key
performance indicators (KPIs) Controllers
Adjust manipulated
• The optimizers used for RTO are often variables
not very sophisticated – typically LP,
MILP or simple NLP models Plant

Chemical Engineering Design

 Types of Real-time Optimization

Optimizer

User User

Plant DCS

Off-line Optimization
• Users take plant data and run the optimizer then send
instructions to the plant operators to update the DCS
settings

• Labor intensive and difficult to update more than daily

Chemical Engineering Design

 Types of Real-time Optimization

Optimizer Optimizer

User User User

User

Plant DCS Plant DCS

Off-line Optimization Open Loop On-line Optimization

• Users provide input to optimizer, DCS
updates optimizer directly with plant
settings and user updates DCS with
new targets

Chemical Engineering Design

 Types of Real-time Optimization

Optimizer Optimizer

User User User

User

Plant DCS Plant DCS

Off-line Optimization Open Loop On-line Optimization

Optimizer • Users only provide input to the

optimizer and the DCS is updated
directly by the optimizer
User

Plant DCS
Closed Loop On-line Optimization
Chemical Engineering Design
 Real Time Optimization Models
• Models and algorithms for RTO have very tough
requirements
– Must be robust, i.e., always find a solution
– Must solve quickly
– Must converge to same solution whatever the starting point
– Must allow for model error
– Must reconcile data and filter out bad data
– Must capture plant constraints
– Must give reasonably good description of plant performance

• Hence frequent use of simple LP models

• Controls companies spend a lot of time setting up and

tuning models
Chemical Engineering Design
 Benefits of Advanced Process Control

• See web sites, technical papers or presentations from

the major controls vendors
– Emerson Process Management www.EmersonProcess.com
– Foxboro www.Foxboro.com
– Honeywell Automation and Control Systems
www.Honeywell.com
– Yokogawa www.Yokogawa.com/us

• The controls vendors give lots of good examples of

recent industrial projects that they have carried out

• Paybacks for installing APC systems are often very good

Chemical Engineering Design

Questions ?

Chemical Engineering Design

 CHEM-E7130
Process Modeling

1
 Outline of this lecture
• Introduction and outline of the course
• Need for process modeling
• Statistical and mechanistic models
• Rate laws and adjustable parameters
• Selection of variables
• Model application areas
 Learning outcomes for this lecture
• Understand what is mathematical modeling and
how it is related to physical problems
• Recognize the need for modeling, estimate
necessary model complexity
• Understand how models are built from balances
and constitutive equations
• Understand the basis of rate laws and adjustable
parameters in them
3
 Teaching
• Lectures each Wednesday from 8.30-10
• Exercises Tuesday and Thursday 8.30-10 at the
computer class. Also exercises with pen and paper!
• There could be some small exercises during the
lectures (be prepared with pen, paper and a
calculator), and theory parts during the exercises.
One full lecture will be given on We 4.11. during
the exercise times.

4
 Teaching
• Teachers from various research groups:
– Prof. Ville Alopaeus, chemical engineering
(responsible teacher)
– Kaj Jakobsson, chemical engineering
– Olli Sorvari, chemical engineering
– Reetta Karinen, Yaseen Khan, industrial chemistry
Additional assistants / visitors may participate

5
 Workload estimate
work / h Grade weight / %

Pre-exam 15 15
Lectures 16
Home assignments 30 30
Computer exercises 40 15
Other independent study 30
Final exam 3 40
total 134 100

6
 Lecture schedule
2.11.2016 1. Introduction and course outline. Need for process modeling. Statistical and
mechanistic models. Rate laws and adjustable parameters

9.11.2016 3. Tubular reactors, CSTR:s. Static and dynamic models. Numerical tools for
initial value ODE:s. Stiff systems

16.11.2016 4. Partial differential equations. Unsteady heat and mass transfer. Finite
differences

23.11.2016 5. Mass transfer, film models. Multicomponent mass transfer. Matrix equations
and their solvers

30.11.2016 6. Population balances. Distributed and random variables. Numerical

integration

7.12.2016 7. Dynamic simulators. Model based process control

7
 Exercise schedule
1.11.2016 1. Preparation for the pre-exam. Building of mechanistic models from
balances and rate laws

3.11.2016 2. Pre-exam (45 min). Building of mechanistic models from balances and rate
laws

8.11.2016 LECTURE: 2. Model generation from physical laws. Selection of variables.

Dimensionless numbers and non-dimensionalizing of models. Adjusting model complexity
to available time

10.11.2016 3. Solution of reactor examples with Matlab. Introduction to Matlab m-files

and solvers. Intro to 1st home assignment

15.11.2016 4. Differentiation, linearization

17.11.2016 5. Finite differences and boundary conditions; derivation, implementation and

solution. Intro to 2nd home assignment

22.11.2016 6. Matrices with Matlab and Excel 8

 Exercise schedule
24.11.2016 7. Numerical solution of multicomponent mass transfer between phases

29.11.2016 8. Fundamentals of dynamic models

1.12.2016 9. Calculation of statistical parameters. Numerical integration of known

functions. Quadratures. Numerical solution of integrodifferential equations

5.12.2016 10. Process stability. Second order dynamics.

8.12.2016 Dynamic simulator demo

9
 Pre-exam
• 45 min, during the second exercise

• One A4 sheet (both sides) of personally hand-

written (not a copy) review allowed in the pre-
exam

• Passing is not compulsory for the rest of the course,

but pre-exam affects the final grade (and helps you
during the course)
10
 Home assignments (tot. 30 h of work)
1. Reactor simulation, coding with Matlab m-files
2. Unsteady heat transfer example with finite
differences

• Will be evaluated from 1-5

• Must be accepted during the course!
• A reasonable version needs to be returned by the given
DL, otherwise rejected directly
• Another round possible to improve, but then grade max 3
• To be done in groups of 3 (max)
11
 Computer exercises
• At the computer class
• Part of the grade is based on active participation.
List of participation is circulated during the
exercise, mark your presence (not others, that will
be checked). Be present and active the whole time.
• If you do non-related things (emails, web chatting
etc…) you are asked to leave, without points from
that exercise session
• Answers will be uploaded to MyCourses after the
exercises 12
 Final exam
• Based on lectures, exercises, hand-outs and distributed
supporting material (in MyCourses)
• There will be theory and (small) calculation questions, but
without computers. Typically questions related to short
explanation of terminology, formulation of a model, and
explanation of brief computer program performance
• Pocket calculator (no programs) allowed, but no other
material
• Idea is not to memorize, but to understand and apply.
Basic equations distributed for the exam
• For the first final exam date, some additional extra
feedback questions with extra points may be available
13
 Model generation
• Why a model is needed?
– To make quantitative predictions about system behaviour
– To back up financial or other decisions
– To optimize a new or existing process
– To operate efficiently and safely an existing process
– For illustration / teaching

14
 The idea of a (mathematical) model

Real world 1 Mathematical 2 Mathematical 3 Interpretation

problem problem solution

1. Reality to mathematics
2. Mathematical solution
3. Interpreting the model outputs
4. Using the results in the real world
15
 Model building steps
• Build a sketch and define quantities

1st step: a Black box

• What does a black box model mean?

• What do we have to know about the system inputs, states,
outputs and disturbances?
16
 Model building steps
• Build a sketch and define quantities

1st step: a Black box

xin xout

xout = f(xin)
17
 Model building steps
2nd step: assume something related to spatial or
temporal variations.

E.g. Plug flow dx/dh = f(x)

xin xout

D
18
L
 Model building steps
Vapor phase (V) Dry catalyst (D)
• 3rd step: Assume
detailed small scale xD
phenomena and apply kVD
HD
VD
it in the big scale hVD cD
TD
model xV
HV
xVI xLI

VV hDW
TV

• E.g. Phases around a

xL xW
small catalyst particle kV kL
HL
kLW HW
VL
in a trickle bed reactor hV hL
TL
hLW VW
cW
TW

• Multiscale modeling
TI
Liquid phase (L) Wet catalyst (W)
19
 Box colors
• ”Black box” models:
– Empirical
– Process fundamentals are not necessary
– Based on observed input and output variables
– Purely mathematical (as an opposite to a physical
model) form where some parameters (coefficients)
are identified based on observed variables. These
coefficients typically have no physical meaning
– Often polynomials, could be neural networks etc.
20
 Box colors
”White box” models

– Based on first principles: Conservation laws etc.

– ”transparent”, the model is understandable to a
knowledgeable process engineer
– No process or other data required (theoretically)
– Usually complex models
– In principle excellent extrapolation (scale-up) properties
– Can predict new phenomena (in principle)
21
 Box colors
”Gray box” models

– In practice, purely ”white” or ”black” box models

are rare
– Mechanistic first principle building blocks bring
reliability in scale-up and extrapolation, and
functional dependencies to the expressions
– a priori knowledge about the model is used as well
to determine the structure and some of the
parameter values
22
 Model building steps
• Select variables
– input
– output
– model state
– independent (dimensions etc.)

• Input and output are usually quite clear. Model

state variables are sometimes difficult, and care
should be taken with independent variables
23
 Selection of variables
• For example, energy variables: Temperature or
enthalpy?
• Temperature is easier to comprehend and is anyway
needed
• Enthalpy is sometimes better:
– T can be evaluated if H is known, but not always vice
versa (Example?)
– If T=300K and you add a stream with T=400K, the result
is not a system at T=700K. If H=1 kJ and you add H=2
kJ, the system has H=3 kJ
What is the formal difference between these variables?
24
 Selection of variables
Formally balances are based on extensive variables, so those
should be the primary variables

For which of the following a balance can be written?

1. Amount of moles of a certain ion
2. Temperature
3. Pressure
4. Mechanical energy
5. Entropy
6. Volume
7. Number of particles with characteristic diameters
between L and L+dL 25
 Selection of variables

dc dn
r or rV
dt dt
Ideally mixed
batch reactor
• What are these describing?
• Which one is based on conserved property
(extensive variables)

26
 Selection of variables
concentration is not a conserved
property (extensive variable), but
amount of moles is.

dn d cV 
rV n=cV rV
dt dt
dc
This reduces to r
dV dc dt
c  V rV only if volume does not change
dt dt
(or the first term is negligible)
27
 Balances and closures
Physically correct models (not black box) are based on
balances (material, energy, momentum etc...)

In these balances, there are unknown rates (mass &

heat transfer, reaction etc...)

These rates are typically modeled with ”closures”

(closing the set of equations), or ”constitutive
equations”
28
 Balances and closures

dn
Material balance rV
dt

Ideally mixed
batch reactor

How do we know by looking at these equations that ideal

mixing is assumed?
What to do if it is not a valid assumption?
29
 Balances and closures

dn
Material balance rV
dt

• Why this is not ”closed”?

• What ”closures” or constitutive equations would be
needed to ”close” or be able to solve this
• Which adjustable parameters there could be?

30
 Balances and closures

dn
Material balance rV
dt

Reaction rate needs  E 

r k r exp  cAcB
a model (closure)  RT 
Where to get all these
variable values?

These typically contain unknown (adjustable)

parameters. What to do with them? 31
 Independent variables
(dimensions)
Those dimensions that affect results must be
taken into the model
Nodal points where
the solution is calculated
1D # of variables  N

2D # of variables  N2

etc…. Symmetries help a lot! 32

 Model building steps continue
• List parameters that are important. Look for
nonlinearities (in the parameters or in the
model)
• Draw a sketch of expected behavior
• Write balances and constitutive relations. Check
sign conventions (direction of transfer that is
positive, whether component is produced or
consumed in a reaction etc.)
• Derive a set of equations that can be solved and
introduce initial and boundary conditions
33
• Solve the model
• Interpret results

Then…
• Improve the model if it is not good enough
• Carry out sensitivity analysis
• Carry out optimization
• Test the model at extreme conditions (near the
applicability limits of the variables)
34
 Model application areas

In which fields of chemical engineering or

process technology mathematical models could be
used?

Discuss with a friend next to you

35
 Model application areas
• Process design
– Feasibility analysis of novel designs
– Technical, economic, environmental assesment
– Effects of process parameter changes on
performance
– Optimization using structural and parametric
changes
– Analysing process interactions
– Waste minimization in design
36
 Model application areas
• Process control
– Examining regulatory control strategies
– Analysing dynamics for setpoint changes or
disturbances
– Optimal control strategies for batch operations
– Optimal control for multi-product operations
– Optimal startup and shutdown policies

37
 Model application areas
• Trouble-shooting
– Identifying likely causes for quality problems
– Identifying likely causes for process deviations

• Process safety
– Detection of hazardous operating regimes
– Estimation of accidental release events
– Estimation of effects from release scenarios

38
 Model application areas
• Operator training
– Startup and shutdown for normal operations
– Emergency response training
– Routine operations training

• Environmental impact
– Quantifying emission rates for a specific design
– Dispersion predictions for air and water releases
– Characterizing social and economic impact
– Estimating acute accident effects (fire, explosion) 39
 Summary
• Reality → Mathematical model → Model solution →
Interpretation → Application to reality
• Different box colors exist
• Carefully think about:
– Variables (state) needed in the model
– Independent variables (dimensions) as the model easily
gets too complicated
– Balance equations that the model is based on
– Rate laws and other necessary relations to close the model
• Mathematical models are needed in many parts of
Chemical Engineering 40
George E.P. Box:

”Essentially, all models are wrong,

but some are useful”

41