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Design & Simulation (Assign 4)

This document contains a student's assignment on calculating activity coefficients of a mixture using UNIQUAC. It provides the solution for a mixture of 40 mol% ethanol and 60 mol% ethane at 2 barg and 62°C. The student calculates the combinatorial and residual activity coefficients using the UNIQUAC model, which involves determining group contributions, local compositions, and interaction parameters. The activity coefficients are found to be 0.183072 for CH3, 0.105072 for CH2, and 0.140192 for OH in the mixture.

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Saad Ahmed
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239 views11 pages

Design & Simulation (Assign 4)

This document contains a student's assignment on calculating activity coefficients of a mixture using UNIQUAC. It provides the solution for a mixture of 40 mol% ethanol and 60 mol% ethane at 2 barg and 62°C. The student calculates the combinatorial and residual activity coefficients using the UNIQUAC model, which involves determining group contributions, local compositions, and interaction parameters. The activity coefficients are found to be 0.183072 for CH3, 0.105072 for CH2, and 0.140192 for OH in the mixture.

Uploaded by

Saad Ahmed
Copyright
© Attribution Non-Commercial (BY-NC)
We take content rights seriously. If you suspect this is your content, claim it here.
Available Formats
Download as DOCX, PDF, TXT or read online on Scribd
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University Of Karachi

DESIGN AND SIMULATION


(Assignment 4)

Syed Saad Ahmed


Roll no: 37
Seat no.: B-0933040
Enrolment no.: Sci/cht/ku29754/2009
B.E 4th Year
Chemical Engineering

Submitted To:
Sir Zeeshan Zaki
Sir Owais Iqbal

DESIGN AND SIMULATION

Assignment #4
UNIQUAC Portion
Q: Calculate the activity coefficients of a mixture of 40 mol% Ethanol 60 mol% Ethane at 2 barg
and 62C.

Solution:
Activity Coefficient

Combinatorial Activity Coefficient


Estimation for a known component

ETHANE
= 2 x CH3 Groups
So its calculated values are
ri value from table = 2 x 0.9011 = 1.8022
qi value from table = 2 x 0.848 = 1.696

ETHANOL
= 1 x CH3 + 1 x CH2 +1 x OH Groups

So its calculated values are


ri value from table = 1 x 0.9011 + 1 x 0.6744 + 1 x 1.0 = 2.5755
qi value from table = 1 x 0.848 + 1 x 0.540 + 1 x 1.2 = 2.588

Prepared By: SYED SAAD AHMED (B.E Final Year)

DESIGN AND SIMULATION

ETHANE
(

ETHANOL
(

Components

qi

ri

xi

xi q i

xi ri
li

Ethane

1.6958

1.8020

0.6

1.0175

1.0812

0.5120

0.4956

-0.271

Ethanol

2.588

2.5755

0.4

1.0352

1.0302

0.4879

0.5043

-1.638

2.0527

2.1114

Sum

Combination activity coefficient (ln

ETHANE
(

Prepared By: SYED SAAD AHMED (B.E Final Year)

DESIGN AND SIMULATION

ETHANOL
(

Component
s
Ethane
Ethanol

1.695
8
2.588

1.8020
2.5755

-0.271

0.6

0.5120

0.4956

-1.638

0.4

0.4879

0.5043

Sum

Residual activity coefficient (ln

xj lj

ln C

0.1626
0.6552
0.8178

0.007787
0.014034

Structure and group details

Compound

Ethane
Ethanol

Mol.
Frac.

Group

0.6
0.4

CH3
CH3
CH2
OH

Mai
n
No.
1
1
1
5

Sec
No.

1
1
2
14

Quantit
y ni

Total

2
1
1
1

2
3

Group Values
R

0.9011
0.9011
0.6744
1.000

0.848
0.848
0.540
1.200

Group Fractions
Pure Component

Copmound
Ethane
Ethanol

XCH3
2/2=1
= 1/3

XCH2
0/2=0
= 1/3

Mixture
XOH
0/2=0
= 1/3

Mixture XCH3
= [(0.6 x 2) + (0.4 x 1)]/ [(0.6 x2) + (0.4 x 3)]
= 0.6667
Mixture XCH2
= [(0.6 x 0) + (0.4 x 1)]/ [(0.6 x2) + (0.4 x 3)]
= 0.16667
Prepared By: SYED SAAD AHMED (B.E Final Year)

XCH3

XCH2

XOH

0.6667

0.16667

0.16667

DESIGN AND SIMULATION

Mixture XOH
= [(0.6 x 0) + (0.4 x 1)]/ [(0.6 x2) + (0.4 x 3)]
= 0.16667

Group Interaction Parameters

The group interaction parameter a


amn
M
1
1
5

n
CH3
CH2
OH

1
CH2
0
0
156.4

5
OH
986.5
986.5
0

Now using a temperature of 311.15K we get

mn

CH3
CH2
OH

1
CH3
0
0
156.4

CH3
1
1
0.605

CH2
1
1
0.605

OH
0.042
0.042
1

Segment Fractions
Pure Component

Copmound (i)

qm

Xm

Ethane (1)

CH3

0.848

Sum
Ethanol (2)

qm x Xm

(i)

0.848

0.848

CH3

0.848

0.333

0.2824

0.3277

CH2

0.540

0.333

0.1798

0.2086

OH

1.200

0.333

0.3996

0.4637

0.8618

Sum

Prepared By: SYED SAAD AHMED (B.E Final Year)

DESIGN AND SIMULATION

Mixture
Solution of
Groups

qm

Xm

qm x Xm

CH3

0.848

0.6667

0.56536

0.66096

CH2

0.540

0.16667

0.0900

0.10522

OH

1.200

0.16667

0.2000

0.23382

0.85536

Sum
m

{Ethane)
m

(Ethanol)
m

CH3

0.3277

0.66096

CH2

0.2086

0.10522

OH

0.4637

0.23382

ETHANE
m

ln

ETHANE
CH 3

{Ethane)
m

CH3

CH2

OH

1 ln 1 1 0 1 0 0.605

0.848

1 1

0 1
0 0.042
1 1 0 1 0 0.605 1 1 0 1 0 0.605 1 0.042 0 0.042 0 1

0.848 1 ln 1 1

0
There is no CH2 and OH in pure ethane so we can ignore it.

Prepared By: SYED SAAD AHMED (B.E Final Year)

DESIGN AND SIMULATION

ETHANOL
m

ETHANOL
ln CH
3

(Ethanol)
m

CH3

0.3277

CH2

0.2086

OH

0.4637

1 ln 0.3277 1 0.2086 1 0.4637 0.605

0.3277 1
0.2086 1

0.848 0.3277 1 0.2086 1 0.4637 0.605 0.3277 1 0.2086 1 0.4637 0.605

0.46370.042


0.3277 0.042 0.2086 0.042 0.4637 1

= 0.848 x (1-ln (0.8168) -0.6967) = 0.4288

ETHANOL
ln CH
2

1 ln 0.3277 1 0.2086 1 0.4637 0.605

0.3277 1

0.2086 1


0.540 0.3277 1 0.2086 1 0.4637 0.605 0.3277 1 0.2086 1 0.4637 0.605

0.46370.042


0.3277 0.042 0.2086 0.042 0.4637 1

= 0.540 x (1-ln (0.8168) - 0.6967) = 0.273

ETHANOL
ln OH

1 ln 0.3277 1 0.2086 1 0.4637 0.605

0.3277 1
0.2086 1

1.2 0.3277 1 0.2086 1 0.4637 0.605 0.3277 1 0.2086 1 0.4637 0.605

0.46370.042

0.3277 0.042 0.2086 0.042 0.4637 1

= 1.2 x (1-ln (0.8168) - 0.6967) = 0.5056

Prepared By: SYED SAAD AHMED (B.E Final Year)

DESIGN AND SIMULATION

MIXTURE
m

MIXTURE
ln CH
3

CH3

0.66096

CH2

0.10522

OH

0.23382

1 ln 0.66096 1 0.10522 1 0.23382 0.605

0.66096 1


0.66096 1 0.10522 1 0.23382 0.605

0.848

0.10522 1
0.66096 1 0.10522 1 0.23382 0.605

0.23382 0.042

0.66096 0.042 0.10522 0.042 0.23382 1

=0.848*(1-ln(0.9076)-0.881064)
=0.183072

MIXTURE
ln CH
2

1 ln 0.66096 1 0.10522 1 0.23382 0.605

0.66096 1


0.66096 1 0.10522 1 0.23382 0.605

0.540

0.10522 1
0.66096 1 0.10522 1 0.23382 0.605

0
.
23382

0
.
042

0.66096 0.042 0.10522 0.042 0.23382 1

=0.540*(1-ln(0.9076)-0.881064)
=0.11657

MIXTURE
ln OH

1 ln 0.66096 1 0.10522 1 0.23382 0.605

0.66096 1


0.66096 1 0.10522 1 0.23382 0.605

1.2

0.10522 1
0.66096 1 0.10522 1 0.23382 0.605

0.23382 0.042

0.66096 0.042 0.10522 0.042 0.23382 1

Prepared By: SYED SAAD AHMED (B.E Final Year)

DESIGN AND SIMULATION

=1.2*(1-ln (0.9076)-0.881064)
=0.25906

Group

Mixture

Ethane (1)

ni

k(1)

ni( k-
(1)
k )

ni

k(1)

ni( k- k(1))

CH3

1.2009

0.4018

1.5354

-0.3345

CH2

1.1236

1.3139

-0.1903

OH

1.2957

1.6579

-0.3622

Sum

Ethanol (2)

0.4018

-0.887

Adding the combinatorial and the residual values:


Compound

ln

ln

ln

Ethane

0.4018

-0.007787

0.394013

1.4829

Ethanol

-0.887

-0.014034

-0.901034

0.40614

Prepared By: SYED SAAD AHMED (B.E Final Year)

10

DESIGN AND SIMULATION

Flash Calculations
Operating Data
Compounds= Ethane, Ethanol

62C
2 barg

Temperature
Pressure

335K
3.01325 bara

Step I: ( To find the vapour pressure)


Using Antoine Equation:

Antoine
Ethane
Ethanol

A
3.954
5.336

B
663.720
1648.220

C
256.681
230.918

These values are taken from Properties of Gases and Liquids Appendix A, Sec. D Page A.49

For Ethane

For Ethanol

Prepared By: SYED SAAD AHMED (B.E Final Year)

11

DESIGN AND SIMULATION

Step II(To find the volume)


Since, as we know that,

yi i Pi SAT
Ki
xi
i P

For Ethane:

)(
( )(

)
)

For Ethanol:
(

)(
( )(

Compound
Ethane
Ethanol

)
)

i
1.4829
0.40614

Pisat
3.954
0.509

Ki
1.946
0.0686

Step III (For the value of Volume):

yi
Since

zi K i
1 V K i 1

Therefore:

zi Ki
1
i 1

1 V K
i

)(
(

)
)

)(
(

)
)

VLE Composition of the Mixture


Compound
Ethane
Ethanol

Yi
0.965
0.034

Prepared By: SYED SAAD AHMED (B.E Final Year)

Xi
0.496
0.504

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