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You are on page 1of 35

in Scilab

Prashant Dave

Indian Institute of Technology Bombay

(IIT Bombay)

Introduction

occur are

Modeling and Simulation

Parameter Estimation

Determination of State variable (Steady State and

non Steady State)

Variation of Parameters

2 / 35

Ref.:Patwardhan,S., Lecture notes

A three component mixture is fed to the Flash Drum It is

operated at constant pressure and temperature

Vyi

Fzi

Flash Drum

Lxi

3 / 35

Contd.

We have following Equations

1. Equilibrium Relations

yi = ki xi (i = 1, 2, 3)

2. Overall Mass Balance

F=L+V

3. Component Balance

Fzi = Lxi + Vyi = Lxi + Vki xi

4.

X

xi = 1

4 / 35

Contd.

Set of Non-linear Algebraic Equations

We have 5 equations and 5 unknown

Can be written as

f1 (x1 , x2 , x3 , L, V) = 0

f2 (x1 , x2 , x3 , L, V) = 0

f3 (x1 , x2 , x3 , L, V) = 0

f4 (x1 , x2 , x3 , L, V) = 0

f5 (x1 , x2 , x3 , L, V) = 0

or

F(x) = 0

5 / 35

Ref.: Luyben,1990

Consider 3 CSTRs connected in series

CA0

CA2

CA1

Tank 1

Tank 2

CA3

Tank 3

By Mass Balance

dCA1 /dt = 1/ (CA0 CA1 ) kCA1

dCA2 /dt = 1/ (CA1 CA2 ) kCA2

dCA3 /dt = 1/ (CA2 CA3 ) kCA3

Here

= /V

6 / 35

Contd.

To be solved simultaneously

Scilab can be used

7 / 35

Ref:Fogler,2004, Example4.1

Parameter Estimation Problem

Experiment was conducted in batch reactor

Equation for the reaction is

A+BC

8 / 35

Assumptions

1. Isothermal Conditions

2. Zero order reaction

3. Well mixed

4. All reactants enters at the same time

Approximation

1. Reactant B is in excess so its concentration does

not change

9 / 35

Mathematical Formulation

The reaction rate

rA = f(T, CA )

reaction rate is given by

rA = dCA /dt = kA CA

ZCA

Zt

dCA /CA = kA

CA0

dt

0

we get

log(CA /CA0 ) = kA t

and Substituting

CA = CA0 Cc

log((CA0 Cc )/(CA0 )) = kA t

10 / 35

Data Analysis

Data has been given

1. t

2. CA0

3. Cc

11 / 35

Slope

kA = 0.314min1

Data is Exact

Effect of noise on experimental data

12 / 35

Effect of Noise

Add noise to the data (using random numbers)

Calculate slope using First and Last data point

13 / 35

Effect of Noise

Add noise to the data (using random numbers)

Calculate slope using First and Last data point

command in Scilab)

14 / 35

Effect of Noise

Add noise to the data (using random numbers)

Calculate slope using First and Last data point

command in Scilab)

Calculate slope using Points calculated by L.S. Fit

15 / 35

Add noise to the data (using random numbers)

Calculate slope using First and Last data point

command in Scilab)

Calculate slope using Points calculated by L.S. Fit

Which slope is closer to the slope of original data ?

16 / 35

Series

Ref:Fogler,2004, Example2.6

Variation of Parameter

Two PFRs are connected in series

XA = 0

FA0

XA = 0.4

V1

FA0

XA = 0.8

V2

FA0

17 / 35

Mathematical Formulation

Mass balance over elemental volume dV of the reactor

rA dV = FA0 dXA

Rearranging and integrating

ZV

ZXA2

dV/FA0 =

dXA /rA

0

XA1

ZXA1

V = FA0

dXA /rA

XA2

ZXA1

V1 = FA0

dXA /rA

0

18 / 35

Contd..

and

ZXA2

V2 = FA0

dXA /rA

XA1

Total Volume

V = V1 + V2

19 / 35

Role of Scilab

Need to integrate the above Equations

Create a function file to integrate above equations

Use help inttrap command in Scilab for

integration

20 / 35

Role of Scilab

Need to integrate the above Equations

Create a function file to integrate above equations

Use help inttrap command in Scilab for

integration

The results are

V1 = 72.26dm3

V2 = 154.67dm3

and

V = 226.93dm3

21 / 35

Data given

Entering air pressure, temperature and velocity

Pipe diameter and length Assumptions

Flow is isothermal

Pressure at the discharge end is to be found

22 / 35

Mathematical formulation

By mechanical energy balance

dp/ = d(u2 /2gc ) + (u2 /2gc )fdL/rH

dp = 2 d(u2 /2gc ) + 2 (u2 /2gc )fdL/rH

Also

u = G

udu = (G2 3 )d

and

= Mp/RT

23 / 35

Contd.

On Substitution, we get

(M/RT)pdp G2 /(gc )d/ + G2 fdL/(2gc rH )

Integrating between stations a and b

(M/2RT)(p2a p2b ) G2 /(gc ) ln a /b = G2 fL/(2gc rH )

Using

pa /pb

in place of

a /b

and rearranging

q

pb = p2a (2RT/M)G2 fL/(2gc rH ) + G2 /(gc ) ln pa /pb

24 / 35

Role of Scilab

Non-linear Algebraic Equation

Create a function file to solve the above equation

Use help fsolve to solve these equations

25 / 35

Role of Scilab

Non-linear Algebraic Equation

Create a function file to solve the above equation

Use help fsolve to solve these equations

Result is

pa = 1.22bar

26 / 35

(CSTR) in Series (Open Loop)

Ref:Luyben,1990, Example5.2

3 CSTRs are connected in series

CA0

CA2

CA1

Tank 1

Tank 2

CA3

Tank 3

Find out concentration profile in Tank 3

27 / 35

Mathematical Formulation

Determination of State variable

Making a Mass Balance over each tank, we get

dCA2 /dt = 1/ (CA1 CA2 ) kCA2

dCA3 /dt = 1/ (CA2 CA3 ) kCA3

Here

= /V

28 / 35

Role of Scilab

Use ode to solve set of differential equations

Create a function file to solve the set of differential

equations

29 / 35

Reactors (CSTR) in Series (Closed Loop)

Ref:Luyben,1990, Example5.2

PI controller is added

CAD

CA0

Tank 1

CA1

CA2

Tank 2

CA3

Tank 3

CAM

1

FeedBack

controller

E = Error

+

Cset

A3

Find out concentration profile in Tank 3

30 / 35

mathematical Formulation

From the previous problem, we have

dCA2 /dt = 1/ (CA1 CA2 ) kCA2

dCA3 /dt = 1/ (CA2 CA3 ) kCA3

We have two more equations in this system

E = Cset

A3 CA3

Z

CAM = 0.8 + Kc (E + 1/I

E(t) dt)

31 / 35

Role of Scilab

Use ode to solve set of differential equations

Create a function file to solve the set of differential

equations

32 / 35

Concluding Remarks

Does not have the data base (properties of gases,

etc.)

Work required in this direction

Still a powerful tool for numerical and

mathematical calculation

33 / 35

References

1. Patwardhan, S.,C., Lecture Notes for

Computational Methods in Chemical Engineering

2. McCabe, L.,W., Smith, J.,C., Harriott, P., Unit

Operations of Chemical Engineering, Fifth Edition,

1993

3. Fogler, H.,S., Elements of Chemical Reaction

Engineering, Third Edition, 2004,

4. Luyben, W., L., Process Modeling, Simulation, and

Control for Chemical Engineers, Second Edition,

1990

34 / 35

Thank You.

35 / 35

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