Process Dynamics & Control

Ch.E- 410

Muhammad Rashed Javed

 Chemical Process Modeling
2
 We consider the derivation of unsteady state models of chemical
processes from physical and chemical principles. Unsteady-state
models are also referred to as dynamic models.
 The models can be used to:
1. Improve understanding of the process. Dynamic models and
computer simulation allow transient process behavior to be
investigated without having to disturb the process.
2. Train plant operating personnel. Process simulators play a critical
role in training plant operators to run complex units and to deal with
emergency situations.
3. Develop a control strategy for a new process. A dynamic model of
the process allows alternative control strategies to be evaluated.
For example, a dynamic model can help identify the process
variables that should be controlled and those that should be
manipulated.
4. Optimize process operating conditions. It can be advantageous to
recalculate the optimum operating conditions periodically in order
to maximize profit or minimize cost. A steady-state process model
and economic information can be used to determine the most
profitable operating conditions
Process Dynamics & Control
 Classification of Models
3
 Models can be classified based on how they are obtained:
a) Theoretical models are developed using the principles of
chemistry, physics, and biology.
b) Empirical models are obtained by fitting experimental data.
c) Semi-empirical models are a combination of the models in
categories (a) and (b); the numerical values of one or more of
the parameters in a theoretical model are calculated from
experimental data.

Process Dynamics & Control

 Theoretical Models
4
Advantages Disadvantages
 Provide physical  They tend to be expensive
insight into process and time consuming to
behavior develop.
 Applicable over  Theoretical models of
wide ranges of complex processes typically
conditions. include some model
parameters that are not
readily available, such as
reaction rate coefficients,
physical properties, or heat
transfer coefficients.

Process Dynamics & Control

 Empirical Models
5
Advantages Disadvantages
 Empirical models are  Empirical models typically do
easier to develop than not extrapolate well. More
theoretical models specifically, empirical models
should be used with caution
for operating conditions that
were not included in the
experimental data used to fit
the model. The range of the
data is typically quite small
compared to the full range of
process operating conditions.

Process Dynamics & Control

 Semi-empirical Models
6
 Semi-empirical models have three inherent advantages:
1. They incorporate theoretical knowledge.
2. They can be extrapolated over a wider range of operating
conditions than empirical models, and
3. They require less development effort than theoretical models.
 Consequently, semi-empirical models are widely used in
industry

Process Dynamics & Control

 General Modeling Principles
7
 It is important to remember that a process model is nothing
more than a mathematical abstraction of a real process.
 The model should incorporate all of the important dynamic
behavior while being no more complex than is necessary.
Thus, less important phenomena are omitted in order to keep
the number of model equations, variables, and parameters at
reasonable levels.
 The failure to choose an appropriate set of simplifying
assumptions invariably leads to either
1. rigorous but excessively complicated models or
2. overly simplistic models.
 Both extremes should be avoided.
 Dynamic models of chemical processes consist of ordinary
differential equations (ODE) and/or partial differential
equations (PDE), plus related algebraic equations.

Process Dynamics & Control

 A Systematic Approach for
8 developing Dynamic Models
1. State the modeling objectives and the end use of the model.
Then determine the required levels of model detail and model
accuracy.
2. Draw a schematic diagram of the process and label all
process variables.
3. List all of the assumptions involved in developing the model.
Try to be parsimonious: 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.

Process Dynamics & Control

 A Systematic Approach for
9 developing Dynamic Models
5. Write appropriate conservation equations (mass, component,
energy, and so forth).
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 ensure
that the model equations can be solved.
8. Simplify the model. It is often possible to arrange the equations
so that the output variables appear on the left side and the
input variables 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.

Process Dynamics & Control

 Conservation Laws
10  Conservation of Mass:

 Conservation of Component i

 Conservation of Energy:

Process Dynamics & Control

 Conservation Laws
11
 The total energy of a thermodynamic system, Utot, is:

 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
compared to the rates of heat transfer and convection.
 For these reasonable assumptions, the energy balance in Eq.
2-8 can be written as:

 where Uint is the internal energy of the system, H is the

enthalpy per unit mass, w is the mass flow rate, and Q is the
rate of heat transfer to the system. The a operator denotes the
difference between outlet conditions and inlet conditions of
the flowing streams.
Process Dynamics & Control
 Example: A Blending Process
12
 As an illustrative example, we consider the isothermal stirred-
tank blending system in Fig. 2.1.
 It is a more general version of the blending system in Fig. 1.3
because the overflow line has been omitted and inlet stream
2 is not necessarily pure A (that is, x2 ≠ 1).
 Now the volume of liquid in the tank V can vary with time, and
the exit flow rate is not necessarily equal to the sum of the inlet
flow rates

Process Dynamics & Control

 Example: A Blending Process
13
 An unsteady-state mass balance for the blending system in
Fig. 2.1 has the form:

 The mass of liquid in the tank can be expressed as the product

of the liquid volume V and the density p.

Process Dynamics & Control

 Example: A Blending Process
14
 The unsteady-state material balance for component A can be
derived in an analogous manner.
 We assume that the blending tank is perfectly mixed. This
assumption has two important implications:
1. there are no concentration gradients in the tank contents and
2. the composition of the exit stream is equal to the tank
composition.
 The perfect mixing assumption is valid for low-viscosity liquids
that receive an adequate degree of agitation. In contrast, the
assumption is less likely to be valid for high-viscosity liquids such
as polymers or molten metals
 The unsteady-state component balance is:

 Equations 2-2 and 2-3 provide an unsteady-state model for the

blending system.
Process Dynamics & Control
 Example: A Blending Process
15
 An unsteady-state mass balance for the blending system in
Fig. 2.1 has the form:

 The unsteady-state component balance is:

 For this analysis, we introduce the additional assumption that

the density of the liquid, p, is a constant. This assumption is
reasonable because often the density has only a weak
dependence on composition. For constant density Eqs. 2-2
and 2-3 become:

Process Dynamics & Control

 Example: A Blending Process
16
 Equation 2-13 can be simplified by expanding the
accumulation term using the "chain rule" for differentiation of
a product:

 Substitution of (2-14) into (2-13) gives:

 Substitution of the mass balance in (2-12) for ρdV/dt in (2-15)

gives:

 After canceling common terms and rearranging (2-12) and (2-

16)

Process Dynamics & Control

 Example 2.1
17
 A stirred-tank blending process with a constant liquid holdup
of 2 m3 is used to blend two streams whose densities are both
approximately 900 kg/m3. The density does not change during
mixing.
a) Assume that the process has been operating for a long period
of time with flow rates of w1 = 500 kg/min and w2 = 200 kg/min,
and feed compositions (mass fractions) of x1 = 0.4 and x2 =
0.75. What is the steady-state value of x?
b) Suppose that w1 changes suddenly from 500 to 400 kg/min
and remains at the new value. Determine an expression for
x(t) and plot it.
c) Repeat part (b) for the case where w2 (instead of w1) changes
suddenly from 200 to 100 kg/min and remains there.
d) Repeat part (c) for the case where x1 suddenly changes from
0.4 to 0.6.

Process Dynamics & Control

 Degrees of Freedom Analysis
18

 In order for the model to have a unique solution, the number

of unknown variables must equal the number of independent
model equations.
 An equivalent statement is that all of the available degrees of
freedom must be utilized. The number of degrees of freedom,
NF can be calculated from the expression:

 where NV is the total number of process variables and NE is the

number of independent equations.

Process Dynamics & Control

 Degrees of Freedom Analysis
19
 A degrees of freedom analysis allows modeling problems to
be classified according to the following categories:

1. NF = 0: The process model is exactly specified. If NF = 0, then

the number of equations is equal to the number of process
variables and the set of equations has a solution. (However,
the solution may not be unique for a set of nonlinear
equations.)
2. NF > 0: The process is underspecified. If NF > 0, then NV > NE, so
there are more process variables than equations.
Consequently, the NE equations have an infinite number of
solutions, because NF process variables can be specified
arbitrarily.
3. NF < 0: The process model is overspecified. For NF < 0, there
are fewer process variables than equations, and consequently
the set of equations has no solution.

Process Dynamics & Control

 Degrees of Freedom Analysis
20
 A degrees of freedom analysis allows modeling problems to
be classified according to the following categories:

1. NF = 0: The process model is exactly specified. If NF = 0, then

the number of equations is equal to the number of process
variables and the set of equations has a solution. (However,
the solution may not be unique for a set of nonlinear
equations.)
2. NF > 0: The process is underspecified. If NF > 0, then NV > NE, so
there are more process variables than equations.
Consequently, the NE equations have an infinite number of
solutions, because NF process variables can be specified
arbitrarily.
3. NF < 0: The process model is overspecified. For NF < 0, there
are fewer process variables than equations, and consequently
the set of equations has no solution.

Process Dynamics & Control

 Degrees of Freedom Analysis
21
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, and so on.
2. Determine the number of equations NE and the number of
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 output variables that will be obtained by solving
the process model.
5. Identify the input variables that must be specified as either
disturbance variables or manipulated variables, in order to
utilize the NF degrees of freedom.

Process Dynamics & Control

 Example 2.3
22
 Analyze the degrees of freedom of the blending system
model in Eqs. 2-17 and 2-18. Is this set of equations linear, or
nonlinear, according to the usual working definition?

NF= NV- NE = 7 -2 = 5

Process Dynamics & Control

 Exercise 2.1
23
 A perfectly stirred, constant-volume tank has two input streams,
both consisting of the same liquid. The temperature and flow rate
of each of the streams can vary with time.

a) Derive a dynamic model that will describe transient operation.

Make a degrees of freedom analysis assuming that both streams 1
and 2 come from upstream units (i.e., their flow rates and
temperatures are known functions of time).
b) Simplify your model, if possible, to one or more differential
equations by eliminating any algebraic equations. Also, simplify
any derivatives of products of variables.

Process Dynamics & Control

 Exercise 2.4
24  Consider a liquid flow system consisting of a sealed tank with non-
condensible gas above the liquid as shown in Fig. E2.4. Derive an
unsteady-state model relating the liquid level h to the input flow
rate q;. Is operation of this system independent of the ambient
pressure Pa? What about for a system open to the atmosphere?
 You may make the following assumptions:
 The gas obeys the ideal gas law. A constant amount of mg/M
moles of gas are present in the tank.
 The operation is isothermal.
 A square root relation holds for flow through the valve.

Process Dynamics & Control

 Exercise 2.13
25  The liquid storage tank shown in Fig. E2.13 has two inlet streams
with mass flow rates w1 and w2 and an exit stream with flow rate
w3. The cylindrical tank is 2.5 m tall and 2 m in diameter. The liquid
has a density of 800 kg/m3. Normal operating procedure is to fill
the tank until the liquid level reaches a nominal value of 1.75 m
using constant flow rates: w1 = 120 kg/min, w2 = 100 kg/min, and
w3 = 200 kg/min. At that point, inlet flow rate w1 is adjusted so that
the level remains constant. However, on this particular day,
corrosion of the tank has opened up a hole in the wall at a height
of 1 m, producing a leak whose volumetric flow rate q4 (m3/min)
can be approximated by
 where h is height in meters.
a) If the tank was initially empty, how long did it take for the liquid
level to reach the corrosion point?
b) If mass flow rates w1, w2, and w3 are kept constant indefinitely, will
the tank eventually overflow? Justify your answer.

Process Dynamics & Control