Material Balance with Chemical

Reaction
By:
Mr. Kuldeep Bhatt
Chemical Engineering Department
Parul Institute of Technology
Parul University
 Why?
• The heart of many chemical plants is the reactor
in which products and by products are produced
• Material balances considering reactions are used
to design reactor, also this material balances can
also be used to identify the most efficient
operation of reactor
• Also this material balance provides data for yield,
conversion and selectivity of particular reaction
 Stoichiometry
• When a chemical reaction occurs in contrast with
physical changes of material such as evaporation or
dissolution, you want to be able to predict the mass or
moles required for the reaction, and the mass or moles
of each species remaining after the reaction has
occurred
• Reaction stoichiometry allows you to accomplish this
• Stoichiometry: Stoicheion means element & Metron
means measure
• Stoichiometry provides a quantitative means of
relation the amount of products produced by a
chemical reaction(s) to the amount of reactants or vice
versa
• Specifically, the chemical reaction equation
provides information of two types:
1. It tells you what substances are reacting and
what substances are produced
2. The coefficients of the balanced chemical
reaction equation tell you what the mole
rations are among the substances that react
or are produced
• We should take following steps when solving problems
involving stoichiometry:
1. Make sure the chemical equation is correctly
balanced. If not then make it correct
2. Use proper degree of completion for the reaction; if
you don’t know how much of the reaction has
occurred, you may assume a reactant reacts
completely
3. Use molecular weights to convert mass to moles for
the reactants and moles to mass for the products
4. Use the coefficients in the chemical equations to
obtain the relative molar amounts of products
produced and reactants consumed in the reaction
• The stoichiometry coefficients in the chemical
reaction equation tell you the relative amount of
moles of chemical species that react and are
produced by the reaction
• The unit of stoichiometric coefficient for species i
are the change in the moles of species i divided
by moles reacting according to specific chemical
equation
• In taking ratio of coefficients, the denominators
cancel, and you left with the ratio of the moles of
one species divided by another
 Extent of Reaction(ξ)
• Extent of reaction applies to each species in the
reaction
• The extent of reaction is based on a specified
stoichiometric equation and denotes how much
reaction occurs
• Its units are “moles reacting”
• The extent of reaction is calculated by dividing
the change in the numbers of moles of a species
that occurs in reaction, for either a reactant or a
product, by the associated stoichiometric
coefficient
• The extent of reaction for a reaction is defined as
follows for a single reaction involving component i:

• ni= moles of species i present in the system after the

reaction occurs
• nio = moles of species i present in the system when
reaction starts
• Vi = stoichiometric coefficient for species i in the
specified chemical equation
 Example 3
• Consider a chemical reaction equation for the
combustion of carbon monoxide:
2 CO + O2→ 2 CO2
• If 20 moles of CO are combined with 10 moles
of O2 to form 15 moles of CO2, calculate extent
of reaction from the amount of CO2 produced.

Ans.: 7.5 moles reacting

• Stoichiometric coefficients of the product
assigned positive values and the reactants are
assigned negative values
• (ni-nio) is equal to generation of component
when the value is positive and consumption of
component if the value is negative
 Example 4
• Necotinamid adenine dinucleotide (NADH) supplies
hydrogen in living cells for biosynthesis reaction such
as
CO2 + 4H → CH2O + H2O
If you saturate 1 L of deaerated water with CO2 gas at
20°C(the solubility is 1.81 g CO2/L) and add enough
NADH to provide 0.057 gm of H into a bioreactor used
to imitate the reactions in cells, and obtained 0.7g of
CH2O, what is the extent of reaction for this reaction?
Use extent of reaction to determine the number grams
of CO2 left in solution.
 Limiting and Excess Reactant
• In industrial reactors you will rarely find exact
stoichiometric amount of materials used
• To make desired reaction take place or to use up a
costly reactant, excess reactants are nearly always used
• The limiting reactant is defined as the species in a
chemical reaction that theoretically would be the first
to be completely consumed if the reaction were to
proceed to completion according to the chemical
equation– even if the reaction does not proceed to
completion
• All of the other reactants are called excess reactants
• The amount of product produced is controlled
by the amount of the limiting reactant
• Simple way to calculate which species is the
limiting reactant is, you can calculate the
maximum extent of reaction, a quantity that is
based on assuming the complete reaction of
each component, the component with the
smallest maximum extent of reaction is
limiting reactant
 Example 5
• Find the limiting and excess reactant in the
case below:
C7H16 + 11 O2 → 7 CO2 + 8 H2O
• If 1 g mol of C7H16 and 12 g mol of O2 are
mixed to react.
 Example 6
• As per data of example 4, calculate
1. What is the maximum number of grams of
CH2O that can be produced?
2. What is the limiting reactant?
3. What is excess reactant?
Conversion and Degree of Completion
• Conversion (or degree of completion) is the
fraction of the limiting reactant in the feed
that is converted into the product

• Numerator part of above equation calculated

using the amount of product formed
• Denominator one is the amount of reactant in
• The conversion can also be calculated using
the extent of reaction as follows:

• Numerator is formation of product

• Extent of reaction for reactant assuming
complete reaction of reactant i.e. maximum
extent of reaction
 Example 7
• In the combustion of heptane 14.4 kg of CO2
are formed in the reaction of 10 kg of
heptane. Calculate the percent of heptane
that is converted to CO2.
 Selectivity
• Selectivity is the ration of the moles of a
particular (usually desired) product produced
to the moles of another (usually undesired or
by-product) product produced in a single
reaction or group of reactions
 Example 8
• Methanol can be converted into ethylene or
propylene by reaction:
2 CH3OH → C2H4 + 2 H2O
3 CH3OH → C3H6 + 3 H2O
What is the selectivity of C2H4 relative to the
C3H6 at 80% conversion of the CH3OH? At 80%
conversion, moles of C2H4 and C3H6 is 19 mol
and 8 mol, respectively
 Yield
• Yield (Based on feed): The amount (mass or
moles) of desired product obtained divided by
the amount of key (frequently the limiting)
reactant fed
• Yield (based on reactant consumed): The
amount (mass or moles) of desired product
obtained divided by the amount of the key
(frequently the limiting) reactant consumed
• Yield (based on 100% conversion): The
amount (mass or moles) of a product obtained
divided by the theoretical (expected) amount
of the product that would be obtained based
on the limiting reactant in the chemical
reaction equation(s) if it were completely
consumed.
 Example 9
• The reaction for the production of alkyl chlorides
are:
Cl2 (g) + C3H6(g) → C3H5Cl (g) + HCl (g)
Cl2 (g) + C3H6(g) → C3H6Cl2 (g)
Molecular weight of propane, 3-chloropropane
and 1,2-dichloropropane is 42.08, 76.53, 112.99,
respectively. The species recovered after the
reaction is: Cl2 141 g mol; C3H6 651.0 g mol;
C3H5Cl 4.6 gmol; C3H6Cl2 24.5 gmol and HCl 4.6 g
mol.
 Assuming that the feed consisted only of Cl2 and C3H6,
calculate the following:
a. How much Cl2 and C3H6 were fed to the reactor in
gram moles?
b. What was the limiting reactant?
c. What was the excess reactant?
d. What was the fraction conversion of C3H6 to C3H5Cl?
e. What was the selectivity of C3H5Cl relative to C3H6Cl2?
f. What was the yield of C3H5Cl expressed in grams of
C3H5Cl to the grams of C3H6 fed to the reactor?
g. What was the extent of reaction of Reactions (1) and
(2)?
 Example 10 (Assignment)
• Two well-known gas phase reactions take place in the dehydration
of ethane:
C2H6 → C2H4 + H2
C2H6 + H2 → 2CH4
Given the product distribution measure in the gas phase reaction of
C2H6 as follows: C2H6 – 27%; C2H4 – 33%; H2 – 13%; CH4 – 27%;
calculate:
a. What species was the limiting reactant?
b. What species was the excess reactant?
c. What was the conversion of C2H6 to CH4?
d. What was the degree of completion of the reaction?
e. What was the selectivity of C2H4 relative to CH4?
f. What was the yield of C2H4 expressed in kilogram moles of C2H4
produced per kilogram mole of C2H6?
g. What was the extent of reaction of C2H6?
 Species Material Balance
• In terms of moles of species i :
• In terms of mathematical terms:

• Where, corresponds to the moles of i

generated or consumed
• If that term is negative, moles consumed
• If that term is positive, moles generated
• In terms of total molar flow in and total molar
flow out:

• Where, S is total number of species in the

system
• The material balance for total molar flow is:
• Extent of reaction in terms of the conversion
of limiting reactant:
 Example 11
• The chlorination of methane occurs by
following reaction
CH4 + Cl2 → CH3Cl + HCl
You are asked to determine the product
composition if the conversion of the limiting
reactant is 67%, and the feed composition in
mole % is given as: 40% CH4, 50% Cl2 and 10%
N2
 Example 12
• Mercaptans, hydrogen sulfide, and other
sulfur compounds are removed from natural
by various so-called "sweetening processes"
that make available other-wise useless "sour"
gas. As you know H2S is toxic in very small
quantities and isquite corrosive to process
equipment. A proposed process to remove
H2S by reaction with S02:
• In a of the process, a stream 20% H2S and 80%
CH4 was combined with a stream of pure S02.
The produced 5000 S(s), and in product gas
the ratio of S02 to H2S was equal to 3 and the
ratio of H20 to H2S was 10. You are asked to
determine the fractional conversion of the
limiting reactant, and feed rates of the and S02
solution
 Process involving Multiple Reactions
• For i component:

• Where, is the stoichiometric coefficient of

species i in reaction j
• is the extent of reaction for jth reaction
• R is the number of independent chemical
reaction equations
• Total moles, N

• Where S is the number of species in the

system
 Example 13
• Formaldehyde is produced industrially by the catalytic oxidation of
methanol according to the following reaction:
CH3OH + ½ O2 → CH2O + H2O (1)
Unfortunately, under the conditions used to produce formaldehyde
at a profitable rate, a significant portion of the formaldehyde reacts
with oxygen to produce CO and H2O that is,
CH2O + ½ O2 → CO + H2O (2)
Assume that methanol and twice the stoichiometric amount of air
needed for complete conversion of CH3OH to desired products
(CH2O and H2O) are fed to the reactor. Also assume that 90% of
conversion of the methanol results, and that a 75% yield of
formaldehyde occurs based on the theoretical production of CH2O
by reaction 1. Determine the composition of the product gas
leaving reactor.
 Example 14
• Monochloroacetic acid (MCA) is manufactured in
a semi batch reactor by the action of glacial acetic
acid with chlorine gas at 373 K in the presence of
PCl3 catalyst. MCA thus formed will further react
with chlorine to form dichloroacetic acid (DCA).
To prevent the formation of DCA, excess acetic
acid is used. A small scale unit which produces
5000 kg/d MCA, requires 4536 kg/d of chlorine
gas. Also, 263 kg/d of DCA is separated in the
crystallizer to get almost pure MCA product. Find
% conversion, % yield of MCA and selectivity.