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2 1 Mathematical Model

1) The document discusses mathematical modeling of chemical processes. It describes the basic concepts of modeling including theoretical, empirical, and semi-empirical models. 2) Mathematical models are based on principles like conservation of mass, energy, and momentum. They can be dynamic models describing time-dependent behavior or steady-state models. 3) Examples of modeling different chemical process units like holding tanks, stirred tanks, and gravity tanks are presented. Governing equations are developed using conservation principles and assumptions.

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Shilpya Kurniasih
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101 views31 pages

2 1 Mathematical Model

1) The document discusses mathematical modeling of chemical processes. It describes the basic concepts of modeling including theoretical, empirical, and semi-empirical models. 2) Mathematical models are based on principles like conservation of mass, energy, and momentum. They can be dynamic models describing time-dependent behavior or steady-state models. 3) Examples of modeling different chemical process units like holding tanks, stirred tanks, and gravity tanks are presented. Governing equations are developed using conservation principles and assumptions.

Uploaded by

Shilpya Kurniasih
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
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Download as PDF, TXT or read online on Scribd
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MATHEMATICAL

MODELING OF
CHEMICAL
PROCESSES
Mathematical modeling of
Chemical Processes
Basic concept and definition
■ Mathematical modelling → mathematical representation of
the essential aspects of an existing process (or a process to
be constructed) in a usable form.
■ Process modelling is both an art and a science. Creativity is
required to make safe assumptions that result in an
appropriate model. Note that the mathematical model
should be made as simple as possible, but no simpler.
■ The model equations are at the best an approximation to the
real process.
Mathematical modeling of
Chemical Processes
■ Classification of mathematical models:
– Theoretical models (mechanistic models)
– Experimental models (empirical models)
– Semi-empirical models (combined approach)

■ Theoretical model → Based on physical/chemical/biological


relationship and conservation laws:
– Material/ Energy balances
– Heat, mass and momentum transfer
– Thermodynamics, chemical kinetics
– Physical property relationships
Mathematical modeling of
Chemical Processes
■ Conservation laws
– Conservation of mass

– Conservation of Component i
Mathematical modeling of
Chemical Processes
– Conservation of Energy
The general law of energy conservation is also called the
First Law of Thermodynamics. It can be expressed as:

The total energy of thermodynamics system is the sum of its


internal energy, kinetic energy and potential energy.
Mathematical modeling of
Chemical Processes
■ Empirical Model :
– Based on curve fitting and analysis of experimental data.
– Requires well-designed experiments.
– Easy to develop and usually quite simple.
– The behaviour is usually correct only around the
experimental conditions considered (dangerous to
extrapolate)
– Parameters of the model may not have physical meaning..
– Used for control design and simplified prediction model.
Dynamics vs Steady-state
models
■ Dynamic (unsteady-state) model: 𝑑𝐶𝐴
– Describes time behaviour of a process. 𝑉 = 𝐹(𝐶𝐴0 − 𝐶𝐴 )
𝑑𝑡
– Dynamic models of chemical processes consist of
ODE and/or PDE, plus related algebraic equation
(AE).
■ Steady state model:
– No further changes in all variables with time.
– Can be obtained by setting the time derivative term
zero.
– Steady state model of chemical processes consist
of
■ AE if all variable do not change in space
■ DE and AE if some variables change in space.
Dynamics vs Steady-state
models

■ Step change in input to observe


– Starting at steady-state, we made a step change
– The system oscillates and finds a new steady-state
– Dynamics describe the transient behavior
Process Control Modeling

■ For process control applications:


– Modeling objectives is to describe process
dynamics based on the laws of conservation
of mass, energy and momentum
Example 1 :
Holding tank (Surge tank)

■ Modeling objective: Control of tank level


■ Fundamental quantity: Mass
■ Assumptions: Incompressible flow → Constant density
Example 1 :
Holding tank (Surge tank)
Example 2:
Heated stirred tank

■ Modeling objective: Control of tank temperature


■ Fundamental quantity: Mass and Energy
■ Assumptions:
– Incompressible flow
– Constant hold-up (residence time)
– Constant pressure
Example 2:
Heated stirred tank

Constant
volume
Example 2:
Heated stirred tank
Example 2:
Heated stirred tank
Example 2:
Heated stirred tank
Example 3:
Gravity tank

■ Modeling objective: Control height of liquid in the tank


■ Fundamental quantity: Mass and momentum
■ Assumptions:
– Outlet flow is driven by head of liquid in the tank
– Incompressible flow
– Plug flow in outlet pipe
– Turbulent flow
Example 3:
Gravity tank
Solution of ODEs

■ Mechanistic modeling results in (sets of) nonlinear ordinary


differential equations
■ Solution requires numerical integration
■ To get solution, we must first:
– specify all constants
– specify all initial conditions
– specify types of perturbations of the input variables
Study of control system
dynamics
■ Observe the time response of a process output in response to
input changes
■ Focus on specific inputs
– 1. Step input signals
– 2. Ramp input signals
– 3. Pulse and impulse signals
– 4. Sinusoidal signals
– 5. Random (noisy) signals
1. Step Input Signal:
■ a sustained instantaneous change
2. Ramp Input:
■ A sustained constant rate of change
■ e.g. Ramp input at time t=1
3. Pulse:
■ An instantaneous temporary change
e.g. Fast pulse (unit impulse) at t=1
3. Pulses:
■ e.g. Rectangular Pulse
4. Sinusoidal input:
■ e.g.
5. Random Input:
■ e.g. noise
MODELING EXAMPLE 3.1. MIXING TANK

Textbook Example 3.1: The mixing tank in the figure has


been operating for a long time with a feed concentration of
0.925 kg-mole/m3. The feed composition experiences a step
to 1.85 kg-mole/m3. All other variables are constant.
Determine the dynamic response of a mixing tank to a step
in the inlet concentration of component A.

F
CA0 F
CA CA
CA V ?

Time
MODELING EXAMPLE 3.1. MIXING TANK
■ Assumption:
– Well-mixed vessel
– Density same for A and solvent
– Constant volume
– Flow in = flow out

𝑑𝐶𝐴
• From Mass balance: 𝑉 = 𝐹𝐶𝐴0 − 𝐹𝐶𝐴
𝑑𝑡
• This equation is valid for all 𝑑𝐶𝐴
time; Rewrite for the initial 𝑉 = 𝐹𝐶𝐴0𝑠 − 𝐹𝐶𝐴𝑠
𝑑𝑡
steady state time : 𝑠
0
MODELING EXAMPLE 3.1. MIXING TANK

• Deviation variable: 𝑥 ′ 𝑡 = 𝑥 𝑡 − 𝑥𝑠 (𝑡)

• Subtract both equation by taking


𝑑𝐶′𝐴
the definition of deviation 𝑉 = 𝐹𝐶′𝐴0 − 𝐹𝐶′𝐴
variable : 𝑑𝑡
𝑉
• Rearrange the equation by taking 𝜏=
𝐹
𝑑𝐶′𝐴 𝑑𝐶′𝐴 1 1
𝜏 + 𝐶′𝐴 = 𝐶′𝐴0 + 𝐶′𝐴 = 𝐶′𝐴0
𝑑𝑡 𝑑𝑡 𝜏 𝜏

• We can solve the ODE analytically using integrating factor method:

−
𝑡 𝑉 2.1
𝐶′𝐴 = Δ𝐶𝐴0 1 − 𝑒 𝜏 𝜏= = = 24.7
𝐹 0.085
MODELING EXAMPLE 3.1. MIXING TANK

• We can make the graph to understand the response:


Output conc.
Input conc.
END

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