Matbal Reactive Process

CHE 31.
INTRODUCTION TO CHEMICAL ENGINEERING CALCULATIONS
Lecture 10
Solving Material Balances Problems
Involving Reactive Processes
Prof. Manolito E Bambase Jr. Department of Chemical Engineering. University of the Philippines Los Baos
LECTURE 10. Solving Material Balance Problems Involving Reactive Processes
Material Balances on Reactive Processes
Material balances on processes involving chemical reactions

may be solved by applying:
1. Molecular Species Balance a material balance

equation is applied to each chemical compound
appearing in the process.
2. Atomic Species Balance the balance is applied to each

element appearing in the process.
3. Extent of Reaction expressions for each reactive

species is written involving the extent of reaction.
SLIDE
2
Molecular and Elemental Balances
For steady-state reactive processes,
Input + Generation = Output + Consumption

The generation and consumption terms in the molecular
balance equation is usually obtained from chemical
stoichiometry.
But for an atomic balance, for all cases
Input = Output
SLIDE
3
Dehydrogenation of Ethane
Consider the dehydrogenation of ethane in a steady-state

continuous reactor,
SLIDE
4
Dehydrogenation of Ethane
Total Balance: Input = Output
Molecular Species Balance:
C2H6: Input Consumed = Output
C2H4: Generated = Output
H2: Generated = Output
Atomic (Elemental) Species Balance:
C-Balance: Input = Output
H-Balance: Input = Output
SLIDE
5
Degrees of Freedom of Analysis for Reactive Processes
Molecular Species Balance
+ No. identified/labeled unknowns
+ No. independent chemical reactions
No. of independent molecular species
No. other equations relating unknown variables

-------------------------------------------------------------------------
= No. degrees of freedom
SLIDE
6
Atomic Species Balance
No. independent atomic species
No. of independent nonreactive molecular species

-----------------------------------------------------------------------------
SLIDE
7
Extent of Reaction
+ No. independent chemical reactions
No. of independent reactive molecular species
No. of independent nonreactive molecular species

-----------------------------------------------------------------------------
SLIDE
8
Independent Chemical Reactions, Molecular and Atomic Species
Chemical reaction: A chemical reaction is independent if it

cannot be obtained algebraically from other chemical
reactions involved in the same process.
Molecular Species: If two molecular species are in the same

ratio to each other wherever they appear in a process, then
these molecular species are not independent.
Atomic Species: If two atomic species occur in the same

ration wherever they appear in a process, balances on those
species will not be independent equations.
SLIDE
9
Consider the following reactions:
A =======> 2B
B =======> C
A =======> 2C
Are these chemical reactions independent?
SLIDE
10
Consider a continuous process in which a stream of liquid

carbon tetrachloride (CCl4) is vaporized into a stream of air.
SLIDE
11
Molecular Species Analysis
Total: 3 (O2, N2, CCl4)
Independent: 2 (O2 or N2, CCl4)
Atomic Species Analysis
Total: 4 (O, N, C, Cl)
Independent 2 (O or N, Cl or C)
SLIDE
12
Example 10-1. Production of Chlorine (Deacon Process)
In the Deacon process for the manufacture of chlorine, HCl

and O2 react to form Cl2 and H2O.
Sufficient air (21 mole% O2, 79% N2) is fed to provide 35%
excess oxygen and the fractional conversion of HCl is 85%.
Determine the amount of air required per mole of HCl fed

into the process.Calculate the mole fractions of the product
stream components using:
a. molecular species balances

b. atomic species balances
c. extent of reaction
SLIDE
13
Identify the components of the product stream:
HCl since not all will be converted (based

on fractional conversion)
O2 since it is supplied in excess
N2 it goes with the O2 in air but not

consumed during the reaction
Cl2 produced during the process
H2O produced during the process
SLIDE
14
SLIDE
15
To get mole fractions of components in the product stream:
yi = ni/nt
For the identified components:
yHCl = n2/nt
yO2 = n3/nt
yN2 = n4/nt
yCl2 = n5/nt
yH2O = n6/nt
where nt = n2 + n3 + n4 + n5 + n6
SLIDE
16
DEGREES OF FREEDOM ANALYSIS: Molecular Balance
Unit: Reactor
unknowns (n1,n2,n3,n4,n5,n6) +6
independent chemical reaction +1
independent molecular species 5
other equations:
2
35% excess O2 & fractional HCl conversion
Degrees of freedom 0
SLIDE
17
Method I: Molecular Species Balance
35% excess O2:

0.5 molO 2
(O 2 )T 100mol HCl 25molO 2
2 mol HCl
(O 2 ) A 25mol O 2 1.35 33.75molO 2
1molair
n1 33.75mol O 2 160.7 molair
0.21mol O 2
160.7 mol air molair
Required air 1.607
100 mol HCl mol HCl
SLIDE
18
HCl Balance: Input Consumed Output = 0

(100 mol) 0.85(100 mol) n2 = 0
n2 = 15 mol HCl
O2 Balance: Input Consumed Output = 0

(33.75 mol) 85 mol HCl react (0.5/2) n3 = 0
n3 = 12.5 mol O2
N2 Balance: Output = Input

n4 = 160.7 mol air (0.79 mol N2/1 mol air)
n4 = 127 mol N2
SLIDE
19
Cl2 Balance: Generated Output = 0

85 mol HCl react (1/2) n5 = 0
n5 = 42.5 mol Cl2
H2O Balance: Generated Output = 0

85 mol HCl react (1/2) n6 = 0
n6 = 42.5 mol H2O
SLIDE
20
Calculation for mole fractions:
Component i ni (moles) y
HCl 15.0 (15.0/239.5) = 0.063

O2 12.5 (12.5/239.5) = 0.052
N2 127.0 (127.0/239.5) = 0.530
Cl2 42.5 (42.5/239.5) = 0.177
H2O 42.5 (42.5/239.5) = 0.177
Total 239.5 1.000
SLIDE
21
DEGREES OF FREEDOM ANALYSIS: Atomic Balance
Unit: Reactor
independent atomic specie(s) 3
independent nonreactive molecular specie(s) 1
other equations:
2
SLIDE
22
From % excess O2 ======> n1
From fractional conversion ======> n2
Atomic Species Balance:
H-Balance: 100(1) = n2 + 2n6
O-Balance: n1(0.21)(2) = 2n3 + n6
Cl-Balance: 100(1) = n2 + 2n5
N-Balance: n1(0.79)(2) = 2n4
SLIDE
23
DEGREES OF FREEDOM ANALYSIS: Extent of Reaction
Unit: Reactor
independent chemical reaction(s) +1
independent reactive molecular species 4
independent nonreactive molecular species 1
other equations:
2
SLIDE
24
From % excess O2 ======> n1
From fractional conversion ======> n2
Extent of Reaction:
HCl: n2 = 100 (2)
Cl2: n5 = 0 + (1)
H2O: n6 = 0 + (1)
N2: n4 = 0.79n1 (0)
O2: n3 = 0.21n1 (0.5)
SLIDE
25
Example 10-2. Production of Ethyl Bromide
The reaction between ethylene and hydrogen bromide to

form ethyl bromide is carried out in a continuous reactor.
C2H4 + HBr =====> C2H5Br
The product stream is analyzed and found to contain 51.7

mole% C2H5Br and 17.3% HBr. The feed to the reactor
contains only ethylene and hydrogen bromide.
Calculate the fractional conversion of the limiting reactant

and the percentage by which the other reactant is in excess.
If the molar flow rate of the feed stream is 165 mol/s, what
is the extent of reaction?
SLIDE
26
SLIDE
27
DEGREES OF FREEDOM OF ANALYSIS: Atomic Species
Unit: Reactor
unknowns (x and n2) +2

independent atomic specie(s) 2
independent nonreactive molecular specie(s) 0
other equations 0
SLIDE
28
Determine the limiting reactant:
C2 H 4
Stoichiometric Ratio : 1.0
HBr S
C2 H 4 x 165mol / s x
Actual Ratio :
HBr A (1 x)(165mol / s) 1 x
Solve x and n2 using any 2 of the 3 atomic species balances:
C-Balance
H-Balance
Br-Balance
SLIDE
29
C-Balance:
mol x molC2 H 4 2mol C

165 n 2 0.310 2 n 2 0.517 2
s mol 1mol C2 H 4
330x 1.654n 2
Br-Balance:
mol 1 x mol HBr 1mol Br

165 n 2 0.1731 n 2 0.517 1
s mol 1mol HBr
165(1 x) 0.69n 2
SLIDE
30
Solving simulateneously,
x = 0.545 mol C2H4/mol ; n2 = 108.77 mol/s
Solving for the actual ratio of C2H4 and HBr in the feed:
C2 H 4 0.545
1.0
HBr A 1 0.545
Therefore, HBr is limiting.
actual stoichiometric
% excess C 2 H 4 100
actual
SLIDE
31
Actual feed for C2H4:
(165 mol/s)(0.545) = 89.93 mol/s
Theoretical requirement for C2H4 based on stoichiometry:
mol 1 0.545 mol HBr 1mol C 2 H 4 mol

165 1mol HBr 75.08
s mol s
89.93 75.08
% excess C2 H 4 100 19.8%
75.08
SLIDE
32
Fractional conversion of HBr:
amount reacted input output

X HBr
amount fed input
165 1 0.545 108.77 0.173
X HBr 0.749
1651 0.545
The can be determined based on C2H4, HBr, C2H5Br:
C2H4: 0.310(108.77) = (165)(0.545)

HBr: 0.173(108.77) = (165)(1-0.545)
C2H5Br: 0.517(108.77) = 0
Solving for : = 56.2 mol/s
SLIDE
33

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CHE 31.

INTRODUCTION TO CHEMICAL ENGINEERING CALCULATIONS

Material Balances on Reactive Processes

Material balances on processes involving chemical reactions

1. Molecular Species Balance a material balance

2. Atomic Species Balance the balance is applied to each

3. Extent of Reaction expressions for each reactive

Molecular and Elemental Balances

For steady-state reactive processes,

Input + Generation = Output + Consumption

But for an atomic balance, for all cases

Consider the dehydrogenation of ethane in a steady-state

Total Balance: Input = Output

Molecular Species Balance:

C2H6: Input Consumed = Output

C2H4: Generated = Output

H2: Generated = Output

Atomic (Elemental) Species Balance:

C-Balance: Input = Output

H-Balance: Input = Output

Degrees of Freedom of Analysis for Reactive Processes

Molecular Species Balance

+ No. identified/labeled unknowns

+ No. independent chemical reactions

No. of independent molecular species

No. other equations relating unknown variables

= No. degrees of freedom

Degrees of Freedom of Analysis for Reactive Processes

Atomic Species Balance

+ No. identified/labeled unknowns

No. independent atomic species

No. of independent nonreactive molecular species

No. other equations relating unknown variables

= No. degrees of freedom

Degrees of Freedom of Analysis for Reactive Processes

+ No. identified/labeled unknowns

+ No. independent chemical reactions

No. of independent reactive molecular species

No. of independent nonreactive molecular species

No. other equations relating unknown variables

= No. degrees of freedom

Independent Chemical Reactions, Molecular and Atomic Species

Chemical reaction: A chemical reaction is independent if it

Molecular Species: If two molecular species are in the same

Atomic Species: If two atomic species occur in the same

Independent Chemical Reactions, Molecular and Atomic Species

Consider the following reactions:

Are these chemical reactions independent?

Independent Chemical Reactions, Molecular and Atomic Species

Consider a continuous process in which a stream of liquid

Independent Chemical Reactions, Molecular and Atomic Species

Molecular Species Analysis

Total: 3 (O2, N2, CCl4)

Independent: 2 (O2 or N2, CCl4)

Atomic Species Analysis

Total: 4 (O, N, C, Cl)

Example 10-1. Production of Chlorine (Deacon Process)

In the Deacon process for the manufacture of chlorine, HCl

Determine the amount of air required per mole of HCl fed