Calculation for Conversion as a Function of Temperature (K).

Given information:

Ethylene Glycol Concentration at 55C with Ca0 = 1 mol/L.

For idle CSTR,

V=V0 = 1 m3
Ca0 = 16 kmol/L
Fa0 = 1600 kmol/L
HRX = -37.669 kJ/mol
Activation Energy, E = 79.046 kJ/mol

Question Requirement:
1. To plot the conversion as a function of temperature (K).
2. Chosen T0 = 25C / 298 K.
3. Range of T = 25C to 200C / 298 K to 473 K.
1. Mole Balance:

𝐹𝐴0 − 𝐹𝐴 + 𝑟𝐴 𝑉 = 0

2. Rate Law:

−𝑟𝐴 = 𝑘𝐴 𝐶𝐴

3. Assumptions:
a. Well-mixed.
b. All reactants enter at the same time.
c. No side reactions.
d. Negligible filling time.
e. Isothermal operation.

4. Approximations:
a. Water in excess so that its concentration is essentially constant, CB= CB0.
b. Liquid phase, no volume change, V= V0.

5. Stoichiometric Table:

Species Symbol Initial Change Remaining Concentration

CH2CH2O A FA0 - FA0X FA= FA0 (1-X) CA= CA0 (1-X)

H2O B FB0 - FA0X FB= FA0 (B-X) CB= CA0 (B-X)

(CH3OH)2 C FC0 + FA0X FC= FA0 (C+X) CC= CA0 (C+X)

6. Design Equation:

𝐹𝐴0 𝑋 𝑣0 𝑋
𝑉= =
−𝑟𝐴 𝑘(1 − 𝑋)
 7. Combining mole balance with rate law:

𝑑𝐶𝐴
− = 𝑘𝐶𝐴
𝑑𝑡

8. Integrating,

𝐶𝐴 𝑡 𝑡
𝑑𝐶𝐴
−∫ = ∫ 𝑘𝑑𝑡 = 𝑘 ∫ 𝑑𝑡
𝐶𝐴0 𝐶𝐴 0 0

𝐶𝐴0
𝑙𝑛 = 𝑘𝑡
𝐶𝐴

𝐶𝐴 = 𝐶𝐴0 𝑒 −𝑘𝑡

9. As the question provides Cc,

𝐹𝐶 𝐹𝐶
𝐶𝐶 = = = 𝐶𝐴0 − 𝐶𝐴 = 𝐶𝐴0 (1 − 𝑒 −𝑘𝑡 )
𝑉 𝑉0

10. Rearranging,

𝐶𝐴0 − 𝐶𝐴
𝑙𝑛 = −𝑘𝑡
𝐶𝐴0

11. Constructing data for table and graph with CA0 = 16000 mol/L.

𝑪𝑨𝟎 − 𝑪𝑨
𝒍𝒏 Plot of Data
Time (min) 𝑪𝑨𝟎 0
0 0 0 5 10 15
-0.0005
0.5 -0.000157012
ln((CA0-CC)/CA0)

-0.001
1 -0.000314049
1.5 -0.000471111 -0.0015

2 -0.000629198 -0.002
3 -0.000943445 -0.0025
4 -0.001260794 -0.003 y = -0.0003x
6 -0.001881769 R² = 1
-0.0035
10 -0.00314494 t (min)

Slope of the graph = 𝑘

𝑘@55C = 0.0003 min-1
12. Sample Calculation for 𝑘@25C,

𝐸 1 1
𝑘 = 𝑘(𝑇1 )𝑒𝑥𝑝 [ ( − )]
𝑅 𝑇1 𝑇

𝐽
79046
𝑘 = 0.0003𝑒𝑥𝑝 [ 𝑚𝑜𝑙. 𝐾 ( 1 − 1 )]
8.314 328 𝑇

𝑘 = 1.621 × 10−5 𝑚𝑖𝑛−1

13. Calculation for XMB (rearranged from design equation),

𝜏𝑘
𝑋𝑀𝐵 =
1 + 𝜏𝑘
𝑉 1000 𝐿
As 𝜏 = 𝑣 = 1600/16
0

𝜏 = 10

Hence,

10𝑘
𝑋𝑀𝐵 =
1 + 10𝑘

T(K) k Xmb Conversion XMB as a Function of T(K)

1.200
298.000 0.000 0.000
315.500 0.000 0.001 1.000
Conversion, X

333.000 0.000 0.005 0.800

350.500 0.002 0.019 0.600

368.000 0.007 0.065 0.400
385.500 0.023 0.185 0.200
403.000 0.066 0.398 0.000
420.500 0.176 0.638 298.000 348.000 398.000 448.000 498.000
438.000 0.435 0.813 T (K)

455.500 1.002 0.909 Xmb

473.000 2.169 0.956
 14. Calculation for XEB,

From energy balance equation,

𝑄̇ − 𝑊̇𝑆 − 𝐹𝐴0 ΣΘ𝑖 𝐶𝑝𝑖 (𝑇 − 𝑇0 ) − [∆𝐻𝑅𝑋 (𝑇𝑅 ) + ∆𝐶𝑃 (𝑇 − 𝑇𝑅 )]𝐹𝐴0 𝑋 = 0

Adiabatic exothermic condition:

𝑄̇ = 0, 𝑊̇𝑆 = 0, ∆𝐶𝑃 = 0

Using equation,

ΣΘ𝑖 𝐶𝑝𝑖 (𝑇 − 𝑇0 )
𝑋𝐸𝐵 =
−∆𝐻𝑅𝑋

To find CpA average,

Sample of calculation

CpA = A + BT + CT2 + DT3

= 35.270 + (4.908 x 10-1)(298) + (-1.5473 x 10-3)(298)2 + (2.4070 x 10-6)(298)3

= 89.877

CpB = A + BT + CT2 + DT3

= 92.053 + (-3.9753 x 10-2)(298) + (-2.1103 x 10-4)(298)2 + (5.3469 x 10-6)(298)3

= 75.593

ΣΘ𝑖 𝐶𝑝𝑖 = ΘΣ𝐶𝑝𝐴 + ΘΣ𝐶𝑝𝐵 = (1)112.867 + (1)77.223

= 190.0909
 T(K) CpA CpB
298.000 89.877 75.593
315.500 92.668 75.274
333.000 95.906 75.135
350.500 99.669 75.195
368.000 104.035 75.469
385.500 109.081 75.976
403.000 114.884 76.732
420.500 121.522 77.755
438.000 129.071 79.062
455.500 137.611 80.670
473.000 147.217 82.596
Average 112.867 77.223
Total
average 190.0909

15. Calculating X in terms of T

Given −∆𝐻𝑅𝑋 = 37669 J/mol.

𝑇0 = 298 K

ΣΘ𝑖 𝐶𝑝𝑖 (𝑇 − 𝑇0 )
𝑋𝐸𝐵 =
−∆𝐻𝑅𝑋

190.0909 (𝑇 − 298)
𝑋𝐸𝐵 =
37669

T(K) XEB Conversions XEB and XMB as a Function of T(K)

298.000 0.000
1.200
315.500 0.088
1.000
333.000 0.177
Conversion, X

0.800
350.500 0.265
0.600
368.000 0.353
385.500 0.442 0.400

403.000 0.530 0.200

420.500 0.618 0.000

298.000 348.000 398.000 448.000 498.000
438.000 0.706
T (K)
455.500 0.795
X Xmb
473.000 0.883