H83PDC Process
Dynamic & Control
Lecture 2
Mathematical Modelling of
Chemical Processes
Lecture Outline
Derivation of dynamic models of chemical
processes
H83PDC Process Dynamic & Control
Lecture 2 - 2
Mathematical Model
Mathematical equations that describe/
represent the unsteady-state behaviour of a
system
Theoretical
Model
Empirical
Model
Semi-empirical
Model
H83PDC Process Dynamic & Control
Lecture 2 - 3
Dynamic Process Models
Derive from physical & chemical principles
Mass & energy balances (conservation laws)
Heat, mass, momentum transfer
Thermodynamics, chemical kinetics
Physical property relationships
Consist of ordinary differential equations (ODE), partial
differential equations (PDE), algebraic relations
Can be solved numerically using computer simulation
H83PDC Process Dynamic & Control
Lecture 2 - 4
Improve
understanding
of the process
Optimize
process
operating
conditions
Process
Models
Train plant
operating
personal
Develop a
control
strategy for a
new process
H83PDC Process Dynamic & Control
Lecture 2 - 5
Conservation Laws
Theoretical models of chemical processes are based on
conservation laws
Conservation of Mass
rate of mass rate of mass rate of mass
(2-6)
in
out
accumulation
Conservation of Component i
rate of component i rate of component i
accumulation
in
rate of component i rate of component i
out
produced
H83PDC Process Dynamic & Control
(2-7)
Lecture 2 - 6
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
net rate of work
net rate of heat addition
+ to the system from + performed on the system
the surroundings by the surroundings
(2-8)
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
H83PDC Process Dynamic & Control
(2-9)
Lecture 2 - 7
Development of Dynamic Models
Example (1): A Blending Process
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
H83PDC Process Dynamic & Control
Lecture 2 - 8
d (V )
dt
= w1 + w2 w
(2-2)
where w1, w2, and w are mass flow rates.
The unsteady-state component balance is:
d (Vx )
= w1x1 + w2 x2 wx
(2-3)
dt
Steady-state material balance:
Overall balance
Component balance
H83PDC Process Dynamic & Control
Lecture 2 - 9
Simplify the dynamic model by assuming perfect mixing
and that the density of the liquid () is a constant.
For constant ,
dV
= w1 + w2 w
dt
d (Vx )
dt
= w1 x1 + w2 x2 wx
(2-12)
(2-13)
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
H83PDC Process Dynamic & Control
Lecture 2 - 10
Substitution of (2-14) into (2-13) gives:
dx
dV
V + x
= w1 x1 + w2 x2 wx
dt
dt
(2-15)
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) &
(2-16), a more convenient model form is obtained:
dV 1
= ( w1 + w2 w )
(2-17)
dt
w2
dx w1
(2-18)
=
( x1 x ) + ( x2 x )
dt V
V
H83PDC Process Dynamic & Control
Lecture 2 - 11
Example (2): Stirred-Tank Heating Process (Constant Holdup)
Stirred-tank heating process with constant holdup, V
Assumptions:
1. Perfect mixing The exit T is also the temperature of the tank contents.
2. Liquid holdup V is constant because the inlet & outlet flow rates are equal.
3. The density and heat capacity C of the liquid are assumed to be constant.
4.
Their temperature dependence is neglected.
Heat losses are negligible.
H83PDC Process Dynamic & Control
Lecture 2 - 12
Assuming:
Changes in potential energy and kinetic energy can be neglected
because they are small in comparison with changes in internal
energy.
The net rate of work can be neglected because it is small
compared to the rates of heat transfer and convection.
Energy balance:
)
dU int
= wH + Q
dt
U int = the internal energy of
the system
)
H = enthalpy per unit mass
w = mass flow rate
Q = rate of heat transfer to the system
(2-10)
= denotes the difference
between outlet and inlet
conditions of the flowing
streams; therefore
)
- wH = rate of enthalpy of the inlet
stream(s) - the enthalpy
of the outlet stream(s)
( )
H83PDC Process Dynamic & Control
Lecture 2 - 13
For a pure liquid at low or moderate pressures, the internal
energy is approximately equal to the enthalpy, Uint H
H depends only on temperature
We can assume that Uint = H and int = where the caret (^)
means per unit mass
A differential change in temperature, dT, produces a
corresponding change in the internal energy per unit mass,
dU int = dH = 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 = VU int
H83PDC Process Dynamic & Control
(2-30)
Lecture 2 - 14
Expression for the rate of internal energy accumulation can be
derived from Eqs. (2-29) and (2-30):
dU int
dT
= VC
dt
dt
(2-31)
The liquid in the tank is at a temperature T and has an enthalpy,
. Integrating Eq. 2-29 from a reference temperature Tref to T
gives,
H H ref = C T Tref
(2-32)
where ref is the value of at Tref.
Without loss of generality, we assume that ref = 0. Thus,
H = C T Tref
H83PDC Process Dynamic & Control
(2-33)
Lecture 2 - 15
For the inlet stream
H i = C Ti Tref
(2-34)
Substituting (2-33) and (2-34) into the convection term of (2-10)
gives:
wH = w C Ti Tref w C T Tref
( )
(2-35)
Finally, substitution of (2-31) and (2-35) into (2-10)
V C
dT
= wC (Ti T ) + Q
dt
H83PDC Process Dynamic & Control
(2-36)
Lecture 2 - 16
Learning Outcomes
Conservation
laws
ODE, PDE,
algebraic
relation
Types of
model
Ability to
model process
dynamics of
simple unit
operation
H83PDC Process Dynamic & Control
Lecture 2 - 17