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CLL261-Theoretical Models of Chemical Process: Hariprasad Kodamana Iit Delhi

The document discusses theoretical models of chemical processes. It explains that process modeling requires balancing accuracy and complexity with development costs and efforts. Dynamic process models consist of ordinary and partial differential equations plus algebraic equations. Mathematical models can improve process understanding, optimization, design, control strategies and personnel training. Modeling approaches include first principles, black box, and grey box methods. First principles models are based on fundamental analysis but can be complex, while black box models rely on data but cannot extrapolate. The document provides an example of developing a first principles model of a stirred tank heating process. Human: Thank you for the summary. It accurately captures the key points about modeling approaches and provides an example to illustrate first principles modeling. Well done!

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GARGI SHARMA
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34 views

CLL261-Theoretical Models of Chemical Process: Hariprasad Kodamana Iit Delhi

The document discusses theoretical models of chemical processes. It explains that process modeling requires balancing accuracy and complexity with development costs and efforts. Dynamic process models consist of ordinary and partial differential equations plus algebraic equations. Mathematical models can improve process understanding, optimization, design, control strategies and personnel training. Modeling approaches include first principles, black box, and grey box methods. First principles models are based on fundamental analysis but can be complex, while black box models rely on data but cannot extrapolate. The document provides an example of developing a first principles model of a stirred tank heating process. Human: Thank you for the summary. It accurately captures the key points about modeling approaches and provides an example to illustrate first principles modeling. Well done!

Uploaded by

GARGI SHARMA
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
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CLL261-Theoretical models of chemical process

Hariprasad Kodamana
IIT DELHI

HK (CHE IITD ) CLL261-PDC 07-OCT-2020 1 / 18


Regarding models

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
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.

HK (CHE IITD ) CLL261-PDC 07-OCT-2020 2 / 18


Advantages of mathematical models

Improve understanding of the process


Optimize process design/operating conditions
Design a control strategy for the process
Train operating personnel

HK (CHE IITD ) CLL261-PDC 07-OCT-2020 3 / 18


Modeling approaches

First principles (fundamental, global, physical/chemical )


Model structure by theoretical analysis
Material/energy balances
Heat, mass, and momentum transfer, 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)

HK (CHE IITD ) CLL261-PDC 07-OCT-2020 4 / 18


Modeling approaches

Black box (empirical)


Large number of unknown parameters
Can be obtained quickly (e.g., linear regression)
Model structure is subjective
Need to be careful while extrapolating
Grey box (Semi-empirical )
Compromise of first two approaches
Model structure may be simpler
Typically 2 to 10 physical parameters estimated
Good versatility, can be extrapolated
Can be run in real-time

HK (CHE IITD ) CLL261-PDC 07-OCT-2020 5 / 18


First principles modeling-a systematic approach
1 State the modeling objectives and the end use of the model to
determine the required levels of model detail and model accuracy
2 Draw a schematic diagram of the process and label 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 (Eg. mass, component ,
energy)
6 Introduce equilibrium relations and other algebraic equations (from
thermodynamics, transport phenomena, chemical kinetics etc.)
7 Perform a degrees of freedom analysis to ensure that the model
equations can be solved
8 Simplify the model
9 Classify inputs as disturbance variables or as manipulated variables
HK (CHE IITD ) CLL261-PDC 07-OCT-2020 6 / 18
Conservation laws

1 Conservation of mass
2 Conservation of a particular component i
3 Conservation of energy

HK (CHE IITD ) CLL261-PDC 07-OCT-2020 7 / 18


Stirred tank heating process

HK (CHE IITD ) CLL261-PDC 07-OCT-2020 8 / 18


Stirred tank heating process

Assumptions
Perfect mixing; thus, the exit temperature T is also the
temperature of the tank contents.
The liquid holdup V is constant because the inlet and outlet
flow rates are equal.
The density ρ and heat capacity C of the liquid are assumed to
be constant. Thus, their temperature dependence is neglected.
Heat losses are negligible.
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

HK (CHE IITD ) CLL261-PDC 07-OCT-2020 9 / 18


Stirred tank heating process
Enthalpy balance
dUint
= −∆(w Ĥ) + Q (1)
dt
Uint -internal energy of the system, Ĥ-enthalpy per unit mass,
w -mass flow rate, Q-rate of heat transfer to the system
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 T , ∴ Ĥ ≈ Û = CdT
Also, Uint = ρV Ûint , Ûint , internal energy per unit mass
dUint dT
= ρVC (2)
dt dt
Enthalpy Ĥ = C (T − Tref ),
So,−∆(w Ĥ) = −w (Ĥ − Ĥi ) = w ((Ti − Tref ) − (T − Tref )), Ĥi
enthalpy per unit mass for the inlet stream
HK (CHE IITD ) CLL261-PDC 07-OCT-2020 10 / 18
Stirred tank heating process
Hence, Eq. (1) can be written as,

dT
V ρC = wC (Ti − T ) + Q (3)
dt
Assuming that the tank is heated by steam, then Qs = ws ∆Hv
Then Eq. (3) becomes,

dT
V ρC = wC (Ti − T ) + ws ∆Hv (4)
dt
At steady state, let T = T , ws = w s , LHS of Eq. (4) will
become zero

0 = wC (Ti − T ) + w s ∆Hv (5)

HK (CHE IITD ) CLL261-PDC 07-OCT-2020 11 / 18


Stirred tank heating process
Subtracting (5) from (4)
dT
V ρC = wC (T − T ) + (w s − ws )∆Hv (6)
dt
dividing by wC
V ρ dT ∆Hv
= (T − T ) + (w s − ws ) (7)
w dt wC
To reduce complex notations, let y = (T − T ), u = (w s − ws )
Kp = ∆H
wC
v
, Vwρ = τ , then Eq. (6) becomes
dy
τ = −y + Kp u (8)
dt
Eq. (8) is an ODE, solution in variable separable form, so, for
u = 1 y (t) = Kp (1 − exp( τ1 ))
HK (CHE IITD ) CLL261-PDC 07-OCT-2020 12 / 18
Stirred tank heating process - response

HK (CHE IITD ) CLL261-PDC 07-OCT-2020 13 / 18


Degree of freedom analysis

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.
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.
Calculate the number of degrees of freedom, NF = NV − NE
Identify the NE output variables that will be obtained by solving
the process model.
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.

HK (CHE IITD ) CLL261-PDC 07-OCT-2020 14 / 18


Degree of freedom analysis

3 parameters- V , ρ, C
4 Variables - T , Ti , w , Q
1 Equation Dynamics - Eq. (3)
Thus the degrees of freedom are NF = 4 − 1 = 3

HK (CHE IITD ) CLL261-PDC 07-OCT-2020 15 / 18


Variable classification

HK (CHE IITD ) CLL261-PDC 07-OCT-2020 16 / 18


Variable classification

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

HK (CHE IITD ) CLL261-PDC 07-OCT-2020 17 / 18


Thank you!

HK (CHE IITD ) CLL261-PDC 07-OCT-2020 18 / 18

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