CHAPTER 3 : MATHEMATICAL MODELLING PRINCIPLES

When I complete this chapter, I want to be able to do the following.

Formulate dynamic models based on fundamental balances Solve simple first-order linear dynamic models Determine how key aspects of dynamics depend on process design and operation

CHAPTER 3 : MATHEMATICAL MODELLING PRINCIPLES

Outline of the lesson.

Reasons why we need dynamic models Six (6) - step modelling procedure Many examples - mixing tank - CSTR - draining tank General conclusions about models Workshop

WHY WE NEED DYNAMIC MODELS Do the Bus and bicycle have different dynamics? Which can make a U-turn in 1.5 meter? Which responds better when it hits s bump?
Dynamic performance depends more on the vehicle than the driver!

The process dynamics are more important than the computer control!

WHY WE NEED DYNAMIC MODELS Feed material is delivered periodically, but the process requires a continuous feed flow. How large should should the tank volume be?
Periodic Delivery flow Continuous Feed to process

Time

We must provide process flexibility for good dynamic performance!

WHY WE NEED DYNAMIC MODELS The cooling water pumps have failed. How long do we have until the exothermic reactor runs away?
F
Temperature

Dangerous

T A

time

Process dynamics are important for safety!

WHY WE DEVELOP MATHEMATICAL MODELS? Input change, e.g., step in coolant flow rate Affect on output variable

Process

T A

Math models help us answer these questions!

How does the process influence the response?

How far? How fast Shape

SIX-STEP MODELLING PROCEDURE

1. Define Goals 2. Prepare information 3. Formulate the model 4. Determine the solution 5. Analyze Results 6. Validate the model We apply this procedure to many physical systems overall material balance component material balance energy balances

T A

SIX-STEP MODELLING PROCEDURE

1. Define Goals 2. Prepare information 3. Formulate the model 4. Determine the solution 5. Analyze Results 6. Validate the model What decision? What variable?
T A

Location

Examples of variable selection liquid level pressure total mass in liquid total moles in vapor energy balance component mass

temperature concentration

SIX-STEP MODELLING PROCEDURE

1. Define Goals 2. Prepare information 3. Formulate the model 4. Determine the solution 5. Analyze Results 6. Validate the model
T A

Sketch process Collect data State assumptions Define system

Key property of a system?

Variable(s) are the same for any location within the system!

SIX-STEP MODELLING PROCEDURE

1. Define Goals 2. Prepare information 3. Formulate the model 4. Determine the solution 5. Analyze Results 6. Validate the model CONSERVATION BALANCES Overall Material

{Accumulation of mass} = {mass in} {mass out}

Component Material
&Accumulation of # &component # &component # % "=% "% " component mass mass in mass out $ ! $ ! $ ! &generation of # % " $component mass !

Energy

&Accumulation # " = {H + PE + KE in} {H + PE + KE out} % U PE KE + + ! $ + Q - Ws

SIX-STEP MODELLING PROCEDURE

1. Define Goals 2. Prepare information 3. Formulate the model 4. Determine the solution 5. Analyze Results 6. Validate the model What type of equations do we use first? Conservation balances for key variable How many equations do we need? Degrees of freedom = NV - NE = 0 What after conservation balances? Constitutive equations, e.g., Q = h A (T) rA = k 0 e -E/RT Not fundamental, based on empirical data

SIX-STEP MODELLING PROCEDURE

1. Define Goals 2. Prepare information 3. Formulate the model 4. Determine the solution 5. Analyze Results 6. Validate the model Our dynamic models will involve differential (and algebraic) equations because of the accumulation terms.

dC A V = F (C A0 C A ) VkC A dt
With initial conditions CA = 3.2 kg-mole/m3 at t = 0 And some change to an input variable, the forcing function, e.g., CA0 = f(t) = 2.1 t (ramp function)

SIX-STEP MODELLING PROCEDURE

1. Define Goals 2. Prepare information 3. Formulate the model 4. Determine the solution 5. Analyze Results 6. Validate the model We will solve simple models analytically to provide excellent relationship between process and dynamic response, e.g.,

C A (t ) = C A (t ) t = 0 + ( C A 0 )K (1 e t / ) for t ! 0
Many results will have the same form! We want to know how the process influences K and , e.g.,

F K= F + kV

V = F + Vk

SIX-STEP MODELLING PROCEDURE

1. Define Goals 2. Prepare information 3. Formulate the model 4. Determine the solution 5. Analyze Results 6. Validate the model We will solve complex models numerically, e.g.,

dC A 2 V = F (C A0 C A ) VkC A dt
Using a difference approximation for the derivative, we can derive the Euler method.

C An = C An1

2 ) , F (C A0 C A ) VkC A + ( t )* ' V ( n 1 +

Other methods include Runge-Kutta and Adams.

SIX-STEP MODELLING PROCEDURE

1. Define Goals 2. Prepare information 3. Formulate the model 4. Determine the solution 5. Analyze Results 6. Validate the model Compare with empirical data Check results for correctness - sign and shape as expected - obeys assumptions - negligible numerical errors Plot results Evaluate sensitivity & accuracy

SIX-STEP MODELLING PROCEDURE

1. Define Goals 2. Prepare information 3. Formulate the model 4. Determine the solution 5. Analyze Results 6. Validate the model Please remember that modelling is not a spectator sport! You have to practice (a lot)! Lets practice modelling until we are ready for the Modelling Olympics!

MODELLING EXAMPLE 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.

F CA0 CA V

(Well solve this in class.)

Lets understand this response, because we will see it over and over!
Output is smooth, monotonic curve
1.8 tank concentration 1.6 1.4 1.2 1 0.8 0

Maximum slope at t=0

63% of steady-state CA

At steady state CA = K CA0

20 40 60 time 80 100 120

Output changes immediately

2

inlet concentration

1.5

CA0 Step in inlet variable

1

0.5 0 20 40 60 time 80 100 120

MODELLING EXAMPLE 2. CSTR

The isothermal, CSTR 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 kgmole/m3. All other variables are constant. Determine the dynamic response of CA. Same parameters as textbook Example 3.2 F CA0

A B rA = kC A

CA

(Well solve this in class.)

MODELLING EXAMPLE 2. CSTR

Annotate with key features similar to Example 1
reactor conc. of A (mol/m3) 1

0.8

Which is faster, mixer or CSTR? Always?

0.6

0.4

50 time (min)

100

150

2 inlet conc. of A (mol/m3)

1.5

0.5

50 time (min)

100

150

MODELLING EXAMPLE 2. TWO CSTRs

Two isothermal CSTRs are initially at steady state and experience a step change to the feed composition to the first tank. Formulate the model for CA2. Be especially careful when defining the system!

F CA0

CA1

V1 CA2 V2

A B rA = kC A

(Well solve this in class.)

MODELLING EXAMPLE 3. TWO CSTRs

Annotate with key features similar to Example 1
1.2 tank 1 concentration 1 0.8 0.6 0.4 0 10 20 30 time 2 40 50 60 tank 2 concentration 1.2 1 0.8 0.6 0.4 0 10 20 30 40 50 60

inlet concentration

1.5

0.5 0 10 20 30 time 40 50 60

SIX-STEP MODELLING PROCEDURE

1. Define Goals 2. Prepare information 3. Formulate the model 4. Determine the solution 5. Analyze Results 6. Validate the model We can solve only a few models analytically - those that are linear (except for a few exceptions). We could solve numerically. We want to gain the INSIGHT from learning how K (s-s gain) and s (time constants) depend on the process design and operation. Therefore, we linearize the models, even though we will not achieve an exact solution!

LINEARIZATION
Expand in Taylor Series and retain only constant and linear terms. We have an approximation. This is the only variable

dF F ( x ) = F ( xs ) + dx

1 d 2F ( x xs ) + 2 ! 2 dx xs

( x xs ) + R
2 xs

Remember that these terms are constant because they are evaluated at xs We define the deviation variable: x = (x - xs)

LINEARIZATION
y =1.5 x2 + 3 about x = 1 We must evaluate the approximation. It depends on non-linearity distance of x from xs
exact

approximate

Because process control maintains variables near desired values, the linearized analysis is often (but, not always) valid.

MODELLING EXAMPLE 4. N-L CSTR

Textbook Example 3.5: The isothermal, CSTR in the figure has been operating for a long time with a constant feed concentration. The feed composition experiences a step. All other variables are constant. Determine the dynamic response of CA. Non-linear! F CA0

A B rA =
2 kC A

CA

(Well solve this in class.)

MODELLING EXAMPLE 4. N-L CSTR

We solve the linearized model analytically and the non-linear numerically.

Deviation variables do not change the answer, just translate the values

In this case, the linearized approximation is close to the exactnon-linear solution.

MODELLING EXAMPLE 4. DRAINING TANK

The tank with a drain has a continuous flow in and out. It has achieved initial steady state when a step decrease occurs to the flow in. Determine the level as a function of time.

Solve the non-linear and linearized models.

MODELLING EXAMPLE 4. DRAINING TANK

Small flow change: linearized approximation is good

Large flow change: linearized is poor - it is physically impossible! (Why?)

DYNAMIC MODELLING
We learned first-order systems have the same output shape.

dY + Y = K[f ( t ))] with f(t) the input or forcing dt

Output is smooth, monotonic curve
1.8 tank concentration 1.6 1.4 1.2 1 0.8 0

Sample response to a step input

Maximum slope at t=0

63% of steady-state

At steady state

= K

20 40 60 time 80 100 120

Output changes immediately

2

inlet concentration

1.5

= Step in inlet variable

1

0.5 0 20 40 60 80 100 120

DYNAMIC MODELLING
The emphasis on analytical relationships is directed to understanding the key parameters. In the examples, you learned what affected the gain and time constant. K: Steady-state Gain sign magnitude (dont forget the units) how depends on design (e.g., V) and operation (e.g., F)

:Time Constant
sign (positive is stable) magnitude (dont forget the units) how depends on design (e.g., V) and operation (e.g., F)

DYNAMIC MODELLING: WORKSHOP 1

For each of the three processes we modelled, determine how the gain and time constant depend on V, F, T and CA0.

Mixing tank linear CSTR CSTR with second order reaction F CA0

CA

DYNAMIC MODELLING: WORKSHOP 2

Describe three different level sensors for measuring liquid height in the draining tank. For each, determine whether the measurement can be converted to an electronic signal and transmitted to a computer for display and control.
Im getting tired of monitoring the level. I wish this could be automated.

DYNAMIC MODELLING: WORKSHOP 3

Model the dynamic response of component A (CA) for a step change in the inlet flow rate with inlet concentration constant. Consider two systems separately. Mixing tank CSTR with first order reaction

F CA0

CA

DYNAMIC MODELLING: WORKSHOP 4

The parameters we use in mathematical models are never known exactly. For several models solved in the textbook, evaluate the effect of the solution of errors in parameters. 20% in reaction rate constant k 20% in heat transfer coefficient 5% in flow rate and tank volume

How would you consider errors in several parameters in the same problem? Check your responses by simulating using the MATLAB mfiles in the Software Laboratory.

DYNAMIC MODELLING: WORKSHOP 5

Determine the equations that are solved for the Euler numerical solution for the dynamic response of draining tank problem. Also, give an estimate of a good initial value for the integration time step, t, and explain your recommendation.

CHAPTER 3 : MATH. MODELLING

How are we doing?

Formulate dynamic models based on fundamental balances Solve simple first-order linear dynamic models Determine how key aspects of dynamics depend on process design and operation
Lots of improvement, but we need some more study! Read the textbook Review the notes, especially learning goals and workshop Try out the self-study suggestions Naturally, well have an assignment!

CHAPTER 3: LEARNING RESOURCES

SITE PC-EDUCATION WEB - Instrumentation Notes - Interactive Learning Module (Chapter 3) - Tutorials (Chapter 3) - M-files in the Software Laboratory (Chapter 3) Read the sections on dynamic modelling in previous textbooks - Felder and Rousseau, Fogler, Incropera & Dewitt Other textbooks with solved problems - See the course outline and books on reserve in Thode

CHAPTER 3: SUGGESTIONS FOR SELF-STUDY

1. Discuss why we require that the degrees of freedom for a model must be zero. Are there exceptions? 2. Give examples of constitutive equations from prior chemical engineering courses. For each, describe how we determine the value for the parameter. How accurate is the value? 3. Prepare one question of each type and share with your study group: T/F, multiple choice, and modelling. 4. Using the MATLAB m-files in the Software Laboratory, determine the effect of input step magnitude on linearized model accuracy for the CSTR with second-order reaction.

CHAPTER 3: SUGGESTIONS FOR SELF-STUDY

5. For what combination of physical parameters will a first order dynamic model predict the following? an oscillatory response to a step input an output that increases without limit an output that changes very slowly 6. Prepare a fresh cup of hot coffee or tea. Measure the temperature and record the temperature and time until the temperature approaches ambient. Plot the data. Discuss the shape of the temperature plot. Can you describe it by a response by a key parameter? Derive a mathematical model and compare with your experimental results