Problem 1 (a)

Potential Engergy (J/mol)

F-F Potential
1500

1000

500

0
0

10

-500

-1000

P (kPa)
Figure 1.1: Plot of the fluid-fluid potential using the 12-6 potential function.

The magnitude of potential energy well depth roughly is 800 kJ/mol. The value of the potential is
physically realistic.

Problem 1(b)
The plots of solid-fluid potential energy (J/mol) are given for the pore width of H=7, 14, 28 and 56
respectively.

H=7

Potential Engergy (J/mol)

20000

10000

0
1

-10000

-20000
Z( )
Figure 1.2: Plot of the -solidfluid potential using the 12-4-3 potential function for H=7.

H=14

Potential Engergy (J/mol)

29000

19000

9000

-1000

10

12

14

-11000
Z( )
Figure 1.3: Plot of the -solid-fluid potential using the 12-4-3 potential function for H=14.

H=28

Potentail Engergy (J/mol)

29000

19000

9000

-1000

10

15

20

25

-11000
Z( )
Figure 1.4: Plot of the -solid-fluid potential using the 12-4-3 potential function for H=28.

30

Potentail Engergy (J/mol)

H=56
29000

19000

9000

-1000

10

20

30

40

50

-11000
Z( )
Figure 1.5: Plot of the -solid-fluid potential using the 12-4-3 potential function for H=56.

60

Problem 1C

10000
F-F
Potential Energy (J/mol)

S-F

5000

0
0

10

-5000

-10000
Surface to Surface Distance, r ()

Figure 1.6: Fluid-Fluid and Solid-Fluid potential in terms of energy in J/mol for a single graphite surface.
From the figure we observed that the fluid-solid interaction is higher than the fluid-fluid interaction which
is important for adsorption on the surface of the adsorbent.
The smallest pore width to accommodate a Nitrogen molecule is 8.15

Problem 2a

The Langmuir Model

40

0.001367463

P (torr)

P(kPa)

n(mol/kg)

283.28
581.54
875.27
1178.50
1475.71
1975.12
2473.21
2968.85
3466.81
3961.33
4455.47
4852.74

37.77
77.53
116.69
157.12
196.74
263.33
329.73
395.81
462.20
528.13
594.01

0.1922
0.3743
0.5474
0.7201
0.8660
1.0575
1.2264
1.3943
1.5532
1.6900
1.8081
1.9021

646.98

n(mol/kg)
pred

Objective
Function

0.1946
0.3806
0.5473
0.7045
0.8458
1.0586
1.2450
1.4092
1.5564
1.6876
1.8059

5.62343E-06
4.0027E-05
1.59247E-08
0.000241788
0.000409894
1.08627E-06
0.00034404
0.000222958
1.05022E-05
5.97277E-06
4.46269E-06

0.012336
0.016904
0.000231
0.021594
0.023377
0.000986
0.015124
0.010709
0.002087
0.001446
0.001168

1.8931

8.10934E-05

0.004734
1.006328

ARE (%)

ARE

2.5
Experimental
Predicted

n (mol/kg)

2.0
1.5
1.0
0.5
0.0
25

175

325
P (kPa)

475

625

(a)

10.0

n (mol/kg)

Experimental
Predicted

1.0

0.1
1

10

P (kPa)

100

1000

(b)
Figure 2.1: Fit of the experimental data with Langmuir isotherm model (a) in normal scale (b) in
logarithmic scale.

Langmuir Uniform Distribution Model (LUD)

40

0.001109049

P (torr)

P(kPa)

n(mol/kg)

283.28
581.54
875.27
1178.50
1475.71
1975.12
2473.21
2968.85
3466.81
3961.33
4455.47
4852.74

37.77
77.53
116.69
157.12
196.74
263.33
329.73
395.81
462.20
528.13
594.01

0.1922
0.3743
0.5474
0.7201
0.8660
1.0575
1.2264
1.3943
1.5532
1.6900
1.8081
1.9021

646.98

n(mol/kg)
pred

ARE

1.9835E-01
3.8544E-01
5.5167E-01
7.0756E-01
8.4721E-01
1.0575E+00
1.2421E+00
1.4058E+00
1.5535E+00
1.6864E+00
1.8074E+00

3.73541E-05
0.000124855
1.7824E-05
0.000157151
0.000354716
5.81222E-09
0.000247243
0.000132546
1.48479E-07
1.33075E-05
4.72378E-07

0.031794
0.029855
0.007712
0.017409
0.021747
7.21E-05
0.012821
0.008257
0.000248
0.002159
0.00038

1.8972E+00

2.34254E-05

0.002545
1.22726

ARE

2.5

Experimental
Predicted

n (mol/kg)

2.0
1.5
1.0
0.5
0.0
25

175

325

475

625

P (kPa)
(a)

10.0
Experimental

n (mol/kg)

Predicted

1.0

0.1
1

10

100

1000

P (kPa)
(b)
Figure 2.2: Fit of the experimental data with Langmuir Uniform Distribution (LUD) isotherm model (a)
in normal scale (b) in logarithmic scale.

Toth Isotherm Model

40

0.001868824

P (torr)

P(kPa)

n(mol/kg)

283.28
581.54
875.27
1178.50
1475.71
1975.12
2473.21
2968.85
3466.81
3961.33
4455.47
4852.74

37.77
77.53
116.69
157.12
196.74
263.33
329.73
395.81
462.20
528.13
594.01

0.1922
0.3743
0.5474
0.7201
0.8660
1.0575
1.2264
1.3943
1.5532
1.6900
1.8081
1.9021

646.98

n(mol/kg)
pred

Objective
Function

0.1913
0.3771
0.5451
0.7040
0.8469
1.0618
1.2490
1.4128
1.5583
1.6868
1.8016

8.20213E-07
8.31355E-06
5.58135E-06
0.00025804
0.000364646
1.83253E-05
0.00051129
0.000342429
2.61778E-05
1.07475E-05
4.22065E-05

0.004711
0.007704
0.004315
0.022308
0.022049
0.004048
0.018437
0.013272
0.003294
0.00194
0.003593

1.8853

0.000280246

0.008801
1.040666

ARE

ARE

2.5
Experimental
Predicted
2.0

n (mol/kg)

1.5
1.0
0.5
0.0
25

175

325
P (kPa)

475

625

(a)

10.0

n (mol/kg)

Experimental
Predicted

1.0

0.1
1

10

100

1000

P (kPa)
(b)
Figure 2.3: Fit of the experimental data with Langmuir Uniform Distribution (LUD) isotherm model (a)
in normal scale (b) in logarithmic scale.

Problem 2b
Langmuir Liberalized version-1

40

0.001372807

P (torr)

P(kPa)

n(mol/kg)

283.28
581.54
875.27
1178.50
1475.71
1975.12
2473.21
2968.85
3466.81
3961.33
4455.47
4852.74

37.77
77.53
116.69
157.12
196.74
263.33

0.1922
0.3743
0.5474
0.7201
0.8660
1.0575
1.2264
1.3943
1.5532
1.6900
1.8081
1.9021

329.73
395.81
462.20
528.13
594.01
646.98

n(mol/kg)
pred
0.1943
0.3800
0.5466
0.7038
0.8451
1.0580

4.14233E-06
3.32793E-05
6.40286E-07
0.000264431
0.00043816
2.50199E-07

1.2446

0.000332612

1.4092
1.5567

0.000222198
1.25E-05

1.6882

3.28345E-06

1.8069

1.28767E-06

1.8943

6.00237E-05
ARE (%)

Linear-1
RE
0.010587
0.015414
0.001462
0.022582
0.02417
0.000473

p/n
196.4693
207.1587
213.1594
218.1934
227.1769
249.0013

0.014871
0.010691
0.002276

268.86
283.8816
297.5876

329.73
395.81
462.20

0.001072
0.000628

312.4984
328.5377

528.13
594.01

0.004073
0.984538

340.1438

646.98

37.77
77.53
116.69
157.12
196.74
263.33

Langmuir Linear-1

Experimental
y = 0.2415x + 185.29
R = 0.9965

P/n (mol/kg)

350

250

150
25

175

325

P (kPa)

475

625

Figure 2.4: Linear fit of Langmuir isotherm model

Model
ns
b

Langmuir_Non Langmuir
Linear
Linear-1
4.125010626
4.14078675
0.000174781
0.00130336

%Error
0.38
645.71

Problem 3
BET Surface Area of TiO2

Volume Adsorbed, cm3(STP)/gm

0.03

y = 0.0961x + 9E-05
R = 0.9998

0.025

0.02

0.015

0.01
0.1

0.15

0.2

Relative Pressure, P/P0

Figure 3.1: The BET plot of TiO2

0.25

0.3

The BET surface area of TiO2 is 45.28 m2/gm

Volume Adsorbed, cm3(STP)/gm

0.0005

y = 0.002x + 1E-05
R = 1
0.0004

0.0003

0.0002
0.1

0.15

0.2

Relative Pressure, P/P0

Figure 3.1: The BET plot of Activated Carbon

The BET surface area of Activated carbon is 2167 m2/gm
Based on the specific surface area of these two material TiO2 is not porous.

0.25