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May 23, 2018

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Process Modeling

1

Outline of this lecture

• Introduction and outline of the course

• Need for process modeling

• Statistical and mechanistic models

• Rate laws and adjustable parameters

• Selection of variables

• Model application areas

Learning outcomes for this lecture

• Understand what is mathematical modeling and

how it is related to physical problems

• Recognize the need for modeling, estimate

necessary model complexity

• Understand how models are built from balances

and constitutive equations

• Understand the basis of rate laws and adjustable

parameters in them

3

Teaching

• Lectures each Wednesday from 8.30-10

• Exercises Tuesday and Thursday 8.30-10 at the

computer class. Also exercises with pen and paper!

• There could be some small exercises during the

lectures (be prepared with pen, paper and a

calculator), and theory parts during the exercises.

One full lecture will be given on We 4.11. during

the exercise times.

4

Teaching

• Teachers from various research groups:

– Prof. Ville Alopaeus, chemical engineering

(responsible teacher)

– Kaj Jakobsson, chemical engineering

– Olli Sorvari, chemical engineering

– Reetta Karinen, Yaseen Khan, industrial chemistry

Additional assistants / visitors may participate

5

Workload estimate

work / h Grade weight / %

Pre-exam 15 15

Lectures 16

Home assignments 30 30

Computer exercises 40 15

Other independent study 30

Final exam 3 40

total 134 100

6

Lecture schedule

2.11.2016 1. Introduction and course outline. Need for process modeling. Statistical

and mechanistic models. Rate laws and adjustable parameters

9.11.2016 3. Tubular reactors, CSTR:s. Static and dynamic models. Numerical tools

for initial value ODE:s. Stiff systems

16.11.2016 4. Partial differential equations. Unsteady heat and mass transfer. Finite

differences

equations and their solvers

integration

7

Exercise schedule

1.11.2016 1. Preparation for the pre-exam. Building of mechanistic models from

balances and rate laws

3.11.2016 2. Pre-exam (45 min). Building of mechanistic models from balances and

rate laws

variables. Dimensionless numbers and non-dimensionalizing of models. Adjusting model

complexity to available time

files and solvers. Intro to 1st home assignment

and solution. Intro to 2nd home assignment

Exercise schedule

24.11.2016 7. Numerical solution of multicomponent mass transfer between phases

functions. Quadratures. Numerical solution of integrodifferential equations

9

Pre-exam

• 45 min, during the second exercise

written (not a copy) review allowed in the pre-exam

but pre-exam affects the final grade (and helps you

during the course)

10

Home assignments (tot. 30 h of work)

1. Reactor simulation, coding with Matlab m-files

2. Unsteady heat transfer example with finite

differences

• Must be accepted during the course!

• A reasonable version needs to be returned by the given

DL, otherwise rejected directly

• Another round possible to improve, but then grade max 3

• To be done in groups of 3 (max) 11

Computer exercises

• At the computer class

• Part of the grade is based on active participation.

List of participation is circulated during the

exercise, mark your presence (not others, that will

be checked). Be present and active the whole time.

• If you do non-related things (emails, web chatting

etc…) you are asked to leave, without points from

that exercise session

• Answers will be uploaded to MyCourses after the

exercises 12

Final exam

• Based on lectures, exercises, hand-outs and distributed

supporting material (in MyCourses)

• There will be theory and (small) calculation questions, but

without computers. Typically questions related to short

explanation of terminology, formulation of a model, and

explanation of brief computer program performance

• Pocket calculator (no programs) allowed, but no other

material

• Idea is not to memorize, but to understand and apply.

Basic equations distributed for the exam

• For the first final exam date, some additional extra

feedback questions with extra points may be available

13

Model generation

• Why a model is needed?

– To make quantitative predictions about system behaviour

– To back up financial or other decisions

– To optimize a new or existing process

– To operate efficiently and safely an existing process

– For illustration / teaching

14

The idea of a (mathematical) model

problem problem solution

1. Reality to mathematics

2. Mathematical solution

3. Interpreting the model outputs

4. Using the results in the real world

15

Model building steps

• Build a sketch and define quantities

• What do we have to know about the system inputs, states,

outputs and disturbances?

16

Model building steps

• Build a sketch and define quantities

xin xout

xout = f(xin)

17

Model building steps

2nd step: assume something related to spatial or

temporal variations.

xin xout

D

18

L

Model building steps

• 3rd step: Assume Vapor phase (V) Dry catalyst (D)

xD

phenomena and apply kVD

HD

VD

it in the big scale hVD cD

TD

model xV

HV

xVI xLI

VV hDW

TV

xL xW

small catalyst particle kV kL

HL

VL kLW

HW

VW

in a trickle bed reactor hV hL TL hLW

cW

TW

• Multiscale modeling

TI

Liquid phase (L) Wet catalyst (W)

19

Box colors

• ”Black box” models:

– Empirical

– Process fundamentals are not necessary

– Based on observed input and output variables

– Purely mathematical (as an opposite to a physical

model) form where some parameters (coefficients)

are identified based on observed variables. These

coefficients typically have no physical meaning

– Often polynomials, could be neural networks etc.

20

Box colors

”White box” models

– ”transparent”, the model is understandable to a

knowledgeable process engineer

– No process or other data required (theoretically)

– Usually complex models

– In principle excellent extrapolation (scale-up) properties

– Can predict new phenomena (in principle)

21

Box colors

”Gray box” models

are rare

– Mechanistic first principle building blocks bring

reliability in scale-up and extrapolation, and

functional dependencies to the expressions

– a priori knowledge about the model is used as well

to determine the structure and some of the

parameter values 22

Model building steps

• Select variables

– input

– output

– model state

– independent (dimensions etc.)

state variables are sometimes difficult, and care

should be taken with independent variables

23

Selection of variables

• For example, energy variables: Temperature or

enthalpy?

• Temperature is easier to comprehend and is anyway

needed

• Enthalpy is sometimes better:

– T can be evaluated if H is known, but not always vice

versa (Example?)

– If T=300K and you add a stream with T=400K, the result

is not a system at T=700K. If H=1 kJ and you add H=2

kJ, the system has H=3 kJ

What is the formal difference between these variables?

24

Selection of variables

Formally balances are based on extensive variables, so those

should be the primary variables

1. Amount of moles of a certain ion

2. Temperature

3. Pressure

4. Mechanical energy

5. Entropy

6. Volume

7. Number of particles with characteristic diameters

between L and L+dL 25

Selection of variables

dc dn

r or rV

dt dt

Ideally mixed

batch reactor

• What are these describing?

• Which one is based on conserved property

(extensive variables)

26

Selection of variables

concentration is not a conserved

property (extensive variable), but

amount of moles is.

dn dcV

rV n=cV rV

dt dt

dc

This reduces to r

dV dc dt

c V rV only if volume does not change

dt dt

(or the first term is negligible)

27

Balances and closures

Physically correct models (not black box) are based on

balances (material, energy, momentum etc...)

heat transfer, reaction etc...)

(closing the set of equations), or ”constitutive

equations”

28

Balances and closures

dn

Material balance rV

dt

Ideally mixed

batch reactor

mixing is assumed?

What to do if it is not a valid assumption?

29

Balances and closures

dn

Material balance rV

dt

• What ”closures” or constitutive equations would be

needed to ”close” or be able to solve this

• Which adjustable parameters there could be?

30

Balances and closures

dn

Material balance rV

dt

r k r exp c A c B

a model (closure) RT

Where to get all these

variable values?

parameters. What to do with them? 31

Independent variables

(dimensions)

Those dimensions that affect results must be

taken into the model

Nodal points where

the solution is calculated

1D # of variables N

2D # of variables N2

Model building steps continue

• List parameters that are important. Look for

nonlinearities (in the parameters or in the

model)

• Draw a sketch of expected behavior

• Write balances and constitutive relations. Check

sign conventions (direction of transfer that is

positive, whether component is produced or

consumed in a reaction etc.)

• Derive a set of equations that can be solved and

introduce initial and boundary conditions

33

• Solve the model

• Interpret results

Then…

• Improve the model if it is not good enough

• Carry out sensitivity analysis

• Carry out optimization

• Test the model at extreme conditions (near the

applicability limits of the variables)

34

Model application areas

technology mathematical models could be used?

35

Model application areas

• Process design

– Feasibility analysis of novel designs

– Technical, economic, environmental assesment

– Effects of process parameter changes on

performance

– Optimization using structural and parametric

changes

– Analysing process interactions

– Waste minimization in design

36

Model application areas

• Process control

– Examining regulatory control strategies

– Analysing dynamics for setpoint changes or

disturbances

– Optimal control strategies for batch operations

– Optimal control for multi-product operations

– Optimal startup and shutdown policies

37

Model application areas

• Trouble-shooting

– Identifying likely causes for quality problems

– Identifying likely causes for process deviations

• Process safety

– Detection of hazardous operating regimes

– Estimation of accidental release events

– Estimation of effects from release scenarios

38

Model application areas

• Operator training

– Startup and shutdown for normal operations

– Emergency response training

– Routine operations training

• Environmental impact

– Quantifying emission rates for a specific design

– Dispersion predictions for air and water releases

– Characterizing social and economic impact

– Estimating acute accident effects (fire, explosion) 39

Summary

• Reality → Mathematical model → Model solution →

Interpretation → Application to reality

• Different box colors exist

• Carefully think about:

– Variables (state) needed in the model

– Independent variables (dimensions) as the model easily

gets too complicated

– Balance equations that the model is based on

– Rate laws and other necessary relations to close the model

• Mathematical models are needed in many parts of

Chemical Engineering 40

George E.P. Box:

but some are useful”

41

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