Fundamental of modeling

Course Instructor
Dr. Md Tanvir Sowgath
Email:mstanvir@che.buet.ac.bd

Dr. Md Tanvir Sowgath email: mstanvir@che.buet.ac.bd

 Good model ling Practice
 A modern chemical plant
consists of interconnected  When a complex system
units such as heat exchangers, can be simplified (reduced)
reactors, distillation columns, to a tractable level that
mixers etc. with high degree makes clear the essential
of integration to achieve structure of system and
energy efficiency. Design and how the internal
operation of such complex constituents interact with
plants is a challenging each other.
problem.  However, the accuracy of
 One of the today’s modeling model prediction depends
concept the model should be on the quality of the
reusable through different model.
software packages

Dr. Md Tanvir Sowgath email: mstanvir@che.buet.ac.bd

Chemical Process
 Steady state Process model is used in continuous process
 Dynamic Process model used in continues process
 Start up & shutdown
 change of state
 Major disturbance
 Fault diagnosis (Equipment or instrument failure)
 Dynamic Process model is used in semi batch and Batch
process (where product purity is more needed and product
definition change with time and customer demand)
 Example: Batch distillation and Batch Reactor

Dr. Md Tanvir Sowgath email: mstanvir@che.buet.ac.bd

Types of Process Model
Depending on the information (underlying chemistry, physics,
physical properties) and the level of information, model can be
of different types

 Empirical Models (example Regression

Model/Statistical Model) also known as grey box
 Black Box Model (Data Driven Model)
 First Principle Models (also known as
Mathematical Model and Whitebox)
 Reduced model (Linearization) Transfer Function
(Control study) also known as grey box
Dr. Md Tanvir Sowgath email:
mstanvir@che.buet.ac.bd
Empirical models
 Lack of information and  Linear Regression: The
model complexity and not Least Squares Approach
economical viable
empirical models are
discussed
 Since this models are
developed from data it is
good with interpolation
not extrapolate

Dr. Md Tanvir Sowgath email: mstanvir@che.buet.ac.bd

Reduced model (Linearization) Transfer
Function (Control study)
 Underlying physics  Important analytical method for
partially known solving linear ordinary
differential equations.
 More reliable than  Laplace transform is used here
black box one
 More computationally
expensive than black
box one
 Can capture process
dynamics to some where F(s) is the symbol for the
extent and Laplace transform, L is the Laplace
transform operator, and f(t) is some
 therefore may be function of time, t.
suitable for control
studies

Dr. Md Tanvir Sowgath email: mstanvir@che.buet.ac.bd

Black Box Model
 • Only interested in input
•It is also data output mapping
driven  • Underlying physics not known
•Example  • Not suitable for capturing
process dynamics
• Neural Network  • Computationally less
• System expensive
Identification tool  • Unreliable when conditions
change, may need tuning
box
 • Suitable for steady state
• Fuzzy logic processes but not for unsteady
 process

Dr. Md Tanvir Sowgath email: mstanvir@che.buet.ac.bd

Neural Network based model
First Principle Model (Mathematical
Model)
 Expensive and time  It consist of mass transfer ,
consuming but heat transfer and other
 Predict more accurately than chemical engineering
other method principles (Based on basic
conservation law)
 Underlying physics known
 Model equations are equality
 Reliable prediction of process
and inequality constraints and
dynamics
consist of Linear, Nonlinear
 It can predict over wide and Differential and partial
range. It can extrapolate and equation
interpolate the process
behavior more accurately
than other

Dr. MdTanvir Sowgath email: mstanvir@che.buet.ac.bd

Multi Stage Flash Desalination Process
CW
RecoveryStages Reject Stages
WR
Seawater
F Ws

Steam
DN

Distillate
(Freshwater)
WSteam
BN BD
B0
Blowdown

Stage: 1 NR NR+1 NR+NJ

RecycleBrine(R)
 Modeling Continuous and Batch
Processes
 Batch and semi batch  Continuous processes
processes, are inherently operate mostly at steady
dynamic and remain state and become dynamic
dynamic until the end of only when there are
the operation. external disturbances.
 Process Model results Process Model results in
in a set of Differential nonlinear algebraic
and nonlinear equations
algebraic equations.
First Principle Model (Steady state)
 Mass balances (flow rates, salt
compositions)
 Energy Balances (Temperature,
Enthalpies, Heat
exchange areas, …)
 Pressure Drops
 Physical Property Estimators
Resulting in 18*NS+16 nonlinear
algebraic equations with 25*NS
+27 variables. Specifications =
7*NS+11

Dr. Md Tanvir Sowgath email: mstanvir@che.buet.ac.bd

 Steady state and Dynamic model of
Continuous process
Stage Model (Brine section and Distillate section)
Mass Balance in flash chamber Mass Balance in flash chamber
d B
M j  B j 1  B j  V j
dt B j 1  B j  V j
d B j 1  CB j 1  B j  CB j
dt
 M Bj  X Bj   B j 1  CB j 1  B j  CB j
Mass balance for the distillate tray Mass balance for the distillate tray
d D D j  D j 1  V j
M j  D j 1  D j  V j
dt
Enthalpy Balance on Flash brine Enthalpy Balance on Flash brine
d
  
M  h Bj  B j 1  h Bj1  h Bj  V j  hVj  h Bj
B
j
dt
   
0  B j 1  h Bj1  h Bj  V j  hVj  h Bj 
Enthalpy Balance on Distillate tray Enthalpy Balance on Distillate tray
dh D
j
0  D j 1  h Dj 1  D j  h Dj  B j  h jB
M D
j   D j 1  h D
j 1  Dj  h  Bj  h
D
j
B
j
dt
 Effect of Seawater Temperature on Water Supply – Fixed Design
& Operation

Temp, C Fresh % drop

Water,
Demand/Supply
kg/hr
23 (winter) 1.09E6 -------
35 9.31E5 14.6
45 (summer) 7.88E5 27.7 Winter summer
 First Principle Model (Optimisation)
 Mathematical Models
Recovery Stage
CW
s Reject Stages
WR
Seawater
F Ws

Steam
DN

Distillate
WSteam (Fresh water)

BN BD
B0
Blowdown

Stage: 1 NR +1 NR +NJ
Recycle Brine (R)

NR

Dr. Md Tanvir Sowgath email: mstanvir@che.buet.ac.bd

Hybrid model
 The combination of other
Modeling techniques
 Hybrid model provides an
opportunity to reduce the
nonlinearity of a system.

Dr. Md Tanvir Sowgath email: mstanvir@che.buet.ac.bd

Which Modeling approach we choose
 Modeling inherently  The numerical solvers may
involves a compromise involve SQP based methods
between model accuracy or
and complexity on one  any other non-gradient
hand, and based optimiser such as
 the cost and effort required GA, SA algorithm and in
to develop the model, on simulation the solver may
the other hand. involve Newton-Raphson
 make simplifying method, etc.
assumptions that result in
an appropriate model.

Dr. Md Tanvir Sowgath email: mstanvir@che.buet.ac.bd

PROCESS MODEL FORMULATION
According to modeling  relation (Physical Property,
objectives, model detail and stoichiometric,) and
the end use of the model, the Physical constraints (such
model should formulate as geometry of equipment,
 choose appropriate stream compositions,
assumption azeotropes, phase or
 Write appropriate
reaction equilibrium)
conservation law using relation)
Nonlinear, DAE or PDE  Perform the degrees of
 Introduce different
freedom and Initial
parameter condition

Dr. Md Tanvir Sowgath email: mstanvir@che.buet.ac.bd

Review of Degrees of freedom (DOF)
 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 process
variables, NV . Note that time t and spatial distribution axis 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, DOF/Nd = NV -
NE .
 4. Identify the NE output variables that will be obtained by solving the
process model.
 5. Identify the DOF input variables that must be specified as either
disturbance variables or manipulated variables, in order to utilize the DOF
degrees of freedom.

Dr. Md Tanvir Sowgath email: mstanvir@che.buet.ac.bd

Review of Degrees of freedom
 Consider the general material balance problem where there
are Ns streams each containing Nc independent components.
Then the number of variables, Nv, is given by
1
2 s
S-1

 If Ne independent balance equations can be written, then the

number of variables, Nd, that must be specified for a unique
solution, is given by

Dr. Md Tanvir Sowgath email: mstanvir@che.buet.ac.bd

Consider a separation unit, such as a distillation
column, that divides a process
stream into two product streams. Let the feed rate
be 10,000 kg/h; composition
benzene 60%, toluene 30%, xylenes 10%.
 DOF analysis and balance
the problem
60% B
 If we specify toluene and and30%
toluene
xylenes in overhaed 5 kg/h
and 3 kg/h and Benzene in 10,000
Bottom product 5 kg/h.

Dr. Md Tanvir Sowgath email: mstanvir@che.buet.ac.bd

Dr. Md Tanvir Sowgath email: mstanvir@che.buet.ac.bd
Dr. Md Tanvir Sowgath email: mstanvir@che.buet.ac.bd
Dr. Md Tanvir Sowgath email:
mstanvir@che.buet.ac.bd
Analyze the degrees of freedom

Dr. Md Tanvir Sowgath email: mstanvir@che.buet.ac.bd

 No of Unknown = 7

Dr. Md Tanvir Sowgath email: mstanvir@che.buet.ac.bd

Determine the DOF and solve the problem

Dr. Md Tanvir Sowgath email: mstanvir@che.buet.ac.bd

 3 independent balances (one for each species)

Dr. Md Tanvir Sowgath email: mstanvir@che.buet.ac.bd

Dr. MdTanvir Sowgath email:
mstanvir@che.buet.ac.bd
Dr. Md Tanvir Sowgath email: mstanvir@che.buet.ac.bd
Dr. Md Tanvir Sowgath email: mstanvir@che.buet.ac.bd