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Lecture 5

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20 views16 pages

Lecture 5

Uploaded by

kumamotid1
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
Available Formats
Download as PPTX, PDF, TXT or read online on Scribd
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Homework

• Problem for part I


– Page 36, Stephanopoulos

– Solve Problem 1.1 up to Problem 1.10

• Submit your solution a week from today

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1.1.3 Modeling principles
1. Rational for modeling
a. To improve understanding of the process-computer aided
simulation of dynamic models allow investigation without
disturbing the process
b. To train plant operating personnel to run complex units and
to deal with emergency situations
c. Develop a control strategy for a new process-allows
identification of controlled and manipulated variables
d. When experimental approach is expensive or when not
possible

2. Model classification
a. Theoretical models: obtained based on the principles of
physics, chemistry and biology
b. Empirical models: obtained by fitting experimental data
c. Semi-empirical models: the numerical values of one or
more of the parameters in the theoretical model are
obtained from experimental data.
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Theoretical models
• Are applicable over a wide range of conditions
• Tend to be expensive and time consuming to
develop especially for complex processes
• May contain parameters that are not availble (that
need experimentation)

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Empirical models
• Do not extrapolate well
• Are applicable in a narrow range of conditions
• Should be used with care for conditions not
included in the experimentation used for the
curve fitting

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Semi empirical models
• Incorporate theoretical knowledge
• Can be extrapolated over a wider range of
conditions than empirical models
• Require less development effort than
theoretical models

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Conservation Laws And
Constitutive equations
• The physical relations underlying mathematical models are of
two categories:

– basic laws that consist of the relevant conservation laws,


– Constitutive equations

• Together these two sets of physical laws and expressions


provide us with the tools for establishing a mathematical
model.

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Type of equations that result from
the application of these laws and
relations
Equations are generally limited to three types:

• Algebraic equations (AEs),

• Ordinary differential equations (ODEs), and

• Partial differential equations (PDEs)

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Type of information can be derived
from the solution of the model
equation
• The information derived from the solution of these equations
generally falls into the following three broad categories:

1. Distributions in time or distance of the state variables (i.e.,


temperature, concentration, etc.),

2. Size of equipment, and

3. Values of system parameters.

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Conservation Laws
• For systems that involve transport and chemical reactions, the required
conservation laws are:

1. Mass,
2. energy, and
3. momentum.

• Use of these laws is widespread and not confined to chemical engineering


systems.

• Fluid mechanics draws heavily on the law of conservation of mass (known


there as the continuity equation ) and the law of conservation of
momentum which in its most general form leads to the celebrated Navier-
Stokes equations.

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Constitutive Equations
• Once the basic balances have been established, it is necessary to express the
primary quantities they contain in terms of more convenient secondary state
variables and parameters. Thus, an energy term which originally appears as an
enthalpy H is usually converted to temperature T and specific heat Cp , reaction
rate r to concentration C and rate constant kr , and so on.

• This is done by using what we call auxiliary relations which are drawn from sub
disciplines such as Thermodynamics , kinetics, transport theory, and fluid
mechanics.

• Parameters which these relations contain are often determined experimentally.


Thus, for convective interphase mass transfer NA , such thermodynamics as
evaporation of water into flowing air, we use the auxiliary relation
NA = kGAΔpA
• Where ΔpA is the partial pressure driving force and kG a measured mass transfer
coefficient. When transport is diffusive, Fick’s law

NA = –DA(dCA/dz) is invoked.

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Constitutive Equations
• Similar considerations apply to the transport of heat. Individual
coefficients h are usually measured experimentally and can be super-
posed to obtain overall coefficients U, which have their counterpart in the
overall mass transfer coefficient K0 . When transport is by conduction,
Fourier’s law (q = –kA(dT/dz)) is needed.

• Chemical reaction rate constants such as kr (first and second order) or rMax
and Km (Michaelis-Menten kinetics) likewise are determined
experimentally (see Table 1.2). We note that some parameters can be
derived from appropriate theory and are themselves based on
conservation laws. For viscous flow around and in various geometries, for
example, drag coefficients CD , friction factors f and various transport
coefficients can be derived directly from appropriate balances.

• Among other parameters which have to be obtained by measurement, we


mention in particular those pertaining to physical equilibria such as
Henry’s constants, H and activity coefficients, γ

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