EQ1021 Chemical Reaction Engineering

Lecture 1. Fundamentals of Chemical Reactor Design.

1.1 Notation.
1.2 Introduction to Reactor Design.
1.3 Industrial Reactors.
1.4 Ideal Reactors.
1.5 The Mathematical Model
1.6 The Molar Balance in Ideal Reactors
Lecture 1. Fundamentals of Chemical Reactor Design
1.1 Notation

Aj Especie química j, Chemical species j (j=1,2,..., S)

Ak Componente clave (al que se refieren los cálculos), Key component
cj Concentración molar de Aj, Molar concentration of Aj
Fj, Fk, Ft Caudal molar de Aj, Ak, caudal molar total, Molar flowrate of Aj, Ak, total molar flowrate
MP, MF Mezcla perfecta, Mixed Flow
nj razón molar de Aj (referida al componente clave inicial), Aj molar ratio
N Número de reactores en serie
Nj, Nk, Nt Número de moles de Aj, Ak, número total de moles, Number of moles of Aj, Ak
pj Presión parcial de Aj, Partial pressure of Aj
P Presión total del sistema, System total pressure
QV Caudal volumétrico, Volume flowrate
r Velocidad de reacción referida al esquema, Reaction rate referred to the reaction scheme
R Constante general de los gases, Gas constant
Rj Velocidad de reacción referida al componente Aj, Reaction rate for component Aj
RCTA, CSTR Reactor continuo tanque agitado, Continuous Stirred Tank Reactor
RDTA, BR Reactor discontinuo de tanque agitado, Batch Reactor
RFP, PFR Reactor de flujo en pistón, Plug Flow Reactor
RFPR, RR Reactor de flujo en pistón con recirculación, Recycle reactor
S Número total de especies químicas, Total number of chemical species in the system
Sjℓ selectividad diferencial, Instant/differential selectivity

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Lecture 1. Fundamentals of Chemical Reactor Design
1.1 Notation (cont.)

t Tiempo de reacción, Reaction time

T Temperatura del sistema, System temperature
t Tiempo espacial, Spatial time
V0 Volumen de reacción inicial, Initial reaction volume
V Volumen final de reacción, Final reaction volume
xj Fracción molar de Aj, molar fraction of Aj.
X Conversión fraccional del componente clave, Fractional conversion referred to Ak
z Compresibilidad, Gas compressibility factor

Greek letters
εk Coef. expansión volumétrica respecto al componente clave, Coefficient of volumetric expansion relative to Ak
j Selectividad para la obtención del componente Aj, Selectivity
 Tiempo medio de residencia en el reactor, Mean residence time in the reactor
ij Coeficiente estequiométrico de Aj en la reacción i, Stoichiometric coefficient of Aj in reaction i
 Conversión extensiva, Extent of reaction
Φj Rendimiento, Yield
Φ 'j rendimiento diferencial, Instant/differential piel

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Lecture 1. Fundamentals of Chemical Reactor Design
1.2 Introduction to Reactor Design

• Selection of reactor type and operating conditions:

“the objective is usually to obtain the desired product,

with minimum costs or maximum profit”

Depends on:
▪ Reaction characteristics: number of phases present, reaction mechanism, if the reaction is equilibrium limited,
thermal effects (endothermic or exothermic), etc.

▪ Technical and economic aspects: corrosivity of the reactant mixture, need to work at high pressures or under
vacuum, building materials available, energy costs, production (for large productions, continuous reactors are
used while batch and semibatch are preferred for small productions)

For maximum production:

▪ Choose the optimum operating conditions (temperature, concentrations, pressure, catalyst...)
▪ Select the appropriate contact between the different phases (mass and heat transfer may be favored or
hindered, as required)
▪ The reactor should achieve maximum yield in the desired product and disfavor the formation of by-products
(undesired species). A good design of the reactor can remarkably increase the selectivity in the desired product.

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Lecture 1. Fundamentals of Chemical Reactors Design
1.2 Introduction to Reactor Design
Influence of contact pattern

• The reaction of isobutane oxidation (527ºC) can reach selectivities ranging from 30% to 50%, depending on the feed
distribution mode:

I2 (catalyst)
i-C4H10 + O2 i-C4H8 Oxidation Products
(isobutane) (oxidant and (isobutene)
regenerant
of the catalyst)

O2
Isobutene 30%

Isobutane
Traditional feed
O2

Isobutene 50%
Isobutane
Distributed feed
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Lecture 1. Fundamentals of Chemical Reactors Design
1.3 Industrial reactors
Clasification of chemical reactors

There are many types of reactors. They behave differently, depending on their construction, flow pattern, state of
aggregation of reactants and products and operating conditions.

Different criteria:

▪ Mode of operation (e.g., batch, continuous, semibatch)

▪ Evolution in time: steady state and non-steady state
▪ Geometric configuration (e.g., tubular, agitated tank, radial flow)
▪ Flow pattern and contact model of the reactants (mixed flow, plug flow, other)
▪ The way their temperature (or heat transfer) is controlled. Three operational conditions are commonly
used:
• (i) isothermal operation—the same temperatures exist throughout the reactor,
• (ii) adiabatic operation—no heat is transferred into or out of the reactor
• (iii) nonisothermal operation—the operation is neither isothermal nor adiabatic.
▪ Number and nature of the phases in the reactor:
• homogeneous (1 phase),
• heterogeneous (2 phases = biphasic, 3 phases = triphasic or multiphasic)

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Lecture 1. Fundamentals of Chemical Reactors Design
1.3 Industrial Reactors
Reactors commonly used (https://encyclopedia.che.engin.umich.edu/reactors)

The following is a review of the most common reactors

(there are many, many more).

Batch reactor —Reactants are charged into a vessel

at the beginning of the operation, and products are
discharged at the end of the operation. The chemical
reactions take place over time. The vessel is usually
agitated to provide good contacting between the reactants Composition changes
and to create uniform conditions (concentrations with time
and temperature) throughout the vessel. heat
exchange

Semibatch reactor —A tank in which one reactant is charged FB0, QVB0

initially and another reactant is added continuously during
the operation.
This mode of operation is used when it is desirable to
maintain one reactant (the injected reactant) at low
concentration to improve the selectivity of the desirable c’A0 Composition and
product and to supply (or remove) heat. heat volume
exchange changes with time
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Lecture 1. Fundamentals of Chemical Reactors Design
1.3 Industrial Reactors
Reactors commonly used

Distillation reactor —A batch reactor where volatile products

are removed continuously from the reactor during the operation.

Continuous reactor (flow reactors)—A vessel into which reactants are fed continuously and products are
withdrawn continuously from it. The chemical reactions take place over space (the reactor volume), and the
residence time of the reacting fluid in the reactor provides the required
reaction time. Common configurations of continuous reactors:
▪ Tubular reactor

▪ Continuous stirred-tank reactor (CSTR)

▪ Cascade of CSTRs

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Lecture 1. Fundamentals of Chemical Reactors Design
1.3 Industrial Reactors
Reactors commonly used

Packed-bed reactor —A vessel filled with catalytic pellets and

the reacting fluid passing through the void space between
them. Relatively large pellets (e.g., larger than 1 cm) are
used to avoid excessive pressure drop and higher operating
cost. In general, heat transfer to/from large-scale packed-bed
reactors is a challenge.

Fluidized-bed reactor —A vessel filled with fine particles

(e.g., smaller than 500 mm) that are suspended by the
upward flowing fluid. The fluidized bed provides good
mixing of the particles and, consequently, a uniform
temperature.

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Lecture 1. Fundamentals of Chemical Reactors Design
1.3 Industrial Reactors
Reactors commonly used

Moving-bed reactor —A vessel where solid

particles (either reactant or catalyst) are continuously
fed and withdrawn. The gas flow is maintained to allow
the downward movement of the particles.

Slurry reactor —Slurry reactors are three-phase reactors,

meaning they can be used to react solids, liquids,
and gases simultaneously. They usually consist of
a catalyst (solid) suspended in a liquid, through which
a gas is bubbled. They can operate in either
semi-batch or continuous mode.

Trickle-bed reactor (reactor de aspersión)—A packed bed where a liquid reactant is fed from the top, wetting
catalytic pellets and a gas reactant, fed either from the top or the bottom, flows through the void
spaces between the pellets. The gaseous reactant must be absorbed and transported across the liquid
film to the catalytic sites at the surface of the pellets.

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Lecture 1. Fundamentals of Chemical Reactors Design
1.3 Industrial Reactors
Reactors commonly used

Bubbling column reactor —A vessel is filled with a liquid Spray Reactor —A liquid is sprayed in a vessel filled with gas
reactant and a gas reactant, fed from the bottom, reactant, fed from the bottom,.
moves upward in the form of bubbles. The liquid reactant is fed from the top and withdrawn
The liquid reactant is fed from the bottom. The reaction also takes place in the
from the top and withdrawn liquid phase,
from the bottom. The
gaseous reactant is
absorbed in the liquid
reactant, and the reaction
takes place in the liquid
phase.

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Lecture 1. Fundamentals of Chemical Reactors Design
1.3 Industrial Reactors
Reactors commonly used

• Membrane reactor —Catalytic membrane reactors can be used to increase the yield of reactions that are
highly reversible over the temperature range of interest. (thermodynamically limited reactions.) The term
membrane reactor describes a number of different types of reactor configurations that contain a membrane.
The membrane can either provide a barrier to certain components, while being permeable to others, prevent
certain components such as particulates from contacting the catalyst, or contain reactive sites and be a
catalyst in itself.
Like reactive distillation, the membrane reactor is another technique for driving reversible reactions to the
right in order to achieve very high conversions. One of the reaction products diffuse out of a semipermeable
membrane surrounding the reacting mixture. As a result, the reaction will continue to proceed to the right
toward completion.

Inert Membrane Reactor with the Catalyst on the Feed Side

Catalytic Reactor Membrane 12

Lecture 1. Fundamentals of Chemical Reactors Design
1.3 Industrial Reactors
Reactors commonly used

Microreactor —Microreactors are emerging as a new

technology in CRE.
• Microreactors are characterized by their high surface-
area-to-volume ratios in their microstructured regions
that contain tubes or channels.
• A typical channel might be 100 µm with a length of
20000µm (2cm).
• The resulting high surface-area-to-volume ratio (ca.
10000 m2/m3) reduces or even eliminates heat and
mass transfer resistances often found in larger reactors.
• Consequently:
▪ surface catalyzed reactions can be greatly
facilitated,
▪ hot spots in highly exothermic reactions can be
mimimized
▪ and in many cases highly exothermic reactions can
be carried out isothermally.

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Lecture 1. Fundamentals of Chemical Reactors Design
1.4 Ideal Reactors

• A reactor is considered an ideal reactor if:

1. The reactants are mixed at the entrance of the reactor, ie, the mixing time is zero and all the volume is
useful for the reaction.
2. There’s no formation of molecular aggregates
3. It follows an ideal flow model. Backmix flow (BMF) and plug flow (PF) are the two extremes representing
mixing (the two ideal flow patterns):

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Lecture 1. Fundamentals of Chemical Reactors Design
1.4 Ideal Reactors
Batch Reactor (BR) and Semibatch Reactor (SBR).

• A batch reactor, shown schematically in the figure, has the following

characteristics:
1. Each batch is a closed system.
2. The total mass of each batch is fixed.
3. The volume or density of each batch may vary (as reaction proceeds).
4. The energy of each batch may vary (as reaction proceeds); for example, a
Heat exchanger heat exchanger may be provided to control temperature.
(if necessary)
5. The reaction (residence) time t for all elements of fluid is the same.
6. The operation of the reactor is inherently unsteady-state; for example,
batch composition changes with respect to time.
7. Point (6) notwithstanding, it is assumed that, at any time, the batch is
uniform (e.g., in composition, temperature, etc.), because of efficient
stirring.

• A semibatch reactor is very similar, only that it’s not a closed system, so the
total mass of each batch is not fixed. The type of operation is also unsteady
state and the contents of the reactor are uniform.

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Lecture 1. Fundamentals of Chemical Reactors Design
1.4 Ideal Reactors
Continuous Stirred-Tank Reactor (CSTR).

• It is normally used for liquid-phase reactions but may also be used for the
laboratory investigation of gas-phase reactions, particularly when solid
catalysts are involved, in which case the operation is batchwise for the
catalyst. A CSTR has the following characteristics:
1. The fluid inside the vessel is perfectly mixed (backmix flow, BMF), and
hence its properties are uniform at any time, because of efficient
stirring.
2. The density of the flowing system is not necessarily constant; that is,
the density of the output stream may differ from that of the input
stream. So, the flow of both input and output streams, is constant but
not necessarily equal.
3. As a consequence of [1], the output stream has the same properties as
the fluid inside the vessel. There is a step-change across the inlet in any
property of the system that changes from inlet to outlet.
4. The system operates at steady-state.
5. A heat exchanger may be provided in each vessel to control
temperature.

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Lecture 1. Fundamentals of Chemical Reactors Design
1.4 Ideal Reactors
Plug Flow Reactor (PFR).

• For both liquid and gas-phase reactions, and for both laboratory-scale
investigations of kinetics and large-scale production. The reactor itself may
consist of an empty tube or vessel, or it may contain packing or a tied bed of
particles (e.g.,catalyst particles). A PFR differs from a BR (Batch Reactor) in
being a flow reactor, but is similar in the progressive change of properties,
with position replacing time.

The characteristics of a PFR are as follows:

1. The flow through the vessel, both input and output streams, is
continuous, but not necessarily at constant rate; the flow in the vessel
is PF.
2. The system mass inside the vessel is not necessarily fixed.
3. There is no axial mixing of fluid inside the vessel (i.e., in the direction
of flow).
4. There is complete radial mixing of fluid (i.e., in the plane
perpendicular to the direction of flow); thus, the properties of the
fluid, including its velocity, are uniform in this plane.
5. The density of the flowing system may vary in the direction of flow.
6. The system operates at steady-state.
7. There may be heat transfer through the walls of the vessel between
the system and the surroundings.

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Lecture 1. Fundamentals of Chemical Reactors Design
1.4 Ideal Reactors
Summary of characteristics

Type of Reactor Operation mode cj , T

cjf[x,y,z] (Uniform)
Batch cj=f[time]
BR
(or SBR) Unsteady-state
Tf[x,y,z] (Uniform)
Can vary in time
CSTR cjf[x,y,z] (Uniform)
Continuous cj=constant
Steady-state
Tf[x,y,z] (Uniform)
T=constant

PFR cj[length]=constant
Continuous cj=f[length]
Steady state
T[length]=constant
can vary with length

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Lecture 1. Fundamentals of Chemical Reactors Design
1.4 Ideal Reactors

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Lecture 1. Fundamentals of Chemical Reactors Design
1.5 The Mathematical Model

• The function of the reactor is to produce changes in the input stream to obtain the desired composition in the output
stream.
• The composition of the output stream can be predicted if a mathematical model that accurately describes the reactor
is available. This model is also essential to select, design, and operate the reactor.

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Lecture 1. Fundamentals of Chemical Reactors Design
1.5 The mathematical model

Equations:

Design Equations (Mole Balances). The mole balance expresses the variation of the number of moles inside
the reactor (Accumulation) as a function of what goes in (Input), what comes out (Output) and what is
generated by chemical reaction (Generation).
Accumulation = Input - Output + Generation

Momentum balance: Calculate the

Energy balance: considers the heat of pressure drop of the fluids as they flow
reaction and the heat exchanged with through the reactor. In gaseous
the surroundings to determine how systems, pressure is directly related to
the temperature changes. concentration.
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Lecture 1. Fundamentals of Chemical Reactors Design
1.5 The Mole Balance

The Mole Balance is applied to a chemical species.

Chemical species, Aj: A chemical entity different from others in:

•i) its molecular formula (in the case of metals, by their symbol)

•ii) its molecular structure

(in the case of isomers)

•iii) its physical state

(liquid H2O is a chemical species other than H2O vapour)

•iv) its allotropic form

(difference between diamond and graphite)

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Lecture 1. Fundamentals of Chemical Reactors Design
1.6 The Mole Balance

In a system with reaction, chemical species appear and dissappear,

according to different reaction schemes Generation

CO
CO + 2H2 
⎯→ CH3OH
CO2
H2
H2 O CO2 + H2 ⎯→ H2O + CO
CH3OH

Chemical species : CO, CO2, H2, H2O, CH3OH

If it is not a closed system, the species can also:

- Enter the system: In
- Exit the system: Out
- Accumulate inside the system: Accumulation

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Lecture 1. Fundamentals of Chemical Reactors Design
1.6 The Mole Balance
Mole Balance for species Aj

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Lecture 1. Fundamentals of Chemical Reactors Design
1.6 The Mole Balance

Let’s see an example, without chemical reaction.

Let's consider a tank that we are going to fill with a 5M NaOH solution. The outlet valve is closed, so there is no flow
from the tank. The tank is stirred, and its contents will be perfectly mixed at any time.

This would be the same behavior of a semi-continuous stirred tank reactor, but without the reaction. It would be a
mixer. Actually, the only difference between a mixer and a stirred tank reactor is that a chemical reaction takes place in
the reactor.
It is evident that caustic soda will accumulate and fill the tank.
NaOH 5M V = 50 L
1 L/min
The accumulation of NaOH at each moment will be:

In 𝒅𝑵𝑵𝒂𝑶𝑯
= 𝑭𝑵𝒂𝑶𝑯,𝟎 − 𝑭𝑵𝒂𝑶𝑯 + 𝑮𝑵𝒂𝑶𝑯
𝒅𝒕
There’s no reaction, so
There’s no
no generation of NaOH
output stream

where 𝒎𝒐𝒍 𝑵𝒂𝑶𝑯 𝑳 𝒎𝒐𝒍 𝑵𝒂𝑶𝑯

𝑭𝑵𝒂𝑶𝑯,𝟎 = 5 · 1 𝒎𝒊𝒏 = 5
𝑳 𝒎𝒊𝒏
Does the concentration of
NaOH inside the tank change?
So, the molar balance (in mol NaOH/min) is:
Does the number of moles
𝒅𝑵𝑵𝒂𝑶𝑯
inside the tank change? =𝟓 𝑵𝑵𝒂𝑶𝑯 = 𝑵𝑵𝒂𝑶𝑯,𝟎 + 𝟓𝒕 𝑵𝑵𝒂𝑶𝑯 = 𝟓𝒕
𝒅𝒕 If the tank was initially
empty

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Lecture 1. Fundamentals of Chemical Reactors Design
1.6 The Mole Balance

Let's consider now that our tank initially contains 20 liters of 5M NaOH solution and we are going to fill it with a flow of
2 L/min of pure water.
We have now 2 species (H2O and NaOH) and we can pose 2 balances: one
How long will it take to fill the tank? for NaOH and one for water.
NaOH doesn’t enter o
Will the number of moles of NaOH in exit the tank, and
the tank change? 𝒅𝑵𝑵𝒂𝑶𝑯
= 𝑭𝑵𝒂𝑶𝑯,𝟎 − 𝑭𝑵𝒂𝑶𝑯 + 𝑮𝑵𝒂𝑶𝑯 doesn’t react, so
𝒅𝒕
Accumulation = 0
And NaOH concentration in the tank?
𝒅𝑵𝒘𝒂𝒕𝒆𝒓
= 𝑭𝒘𝒂𝒕𝒆𝒓,𝟎 − 𝑭𝒘𝒂𝒕𝒆𝒓 + 𝑮𝒘𝒂𝒕𝒆𝒓
𝒅𝒕
V = 50 L
There’s no There’s no reaction, so
Pure water output stream no generation of water

(Pure water has a concentration of 55.56 mol/L, though the number of moles of water is not
2 L/min
relevant for us, in this case).

The number of moles of NaOH inside the tank is constant:

V0 = 20 L 𝒅𝑵𝑵𝒂𝑶𝑯
=𝟎 𝑵𝑵𝒂𝑶𝑯 = 𝑵𝑵𝒂𝑶𝑯,𝟎 = 𝟏𝟎𝟎 𝒎𝒐𝒍
NaOH 5M 𝒅𝒕

But total volume changes. If the mixture is ideal and the volumes additive,
the total volume of the reactor will vary as: V = V0 + 2t = 20 + 2t (V in liters, t in min)

𝑵𝑵𝒂𝑶𝑯 𝟏𝟎𝟎
And the concentration of NaOH inside the tank (mol/L) varies as: 𝒄𝑵𝒂𝑶𝑯 = =
𝑽 𝟐𝟎+𝟐𝒕

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Lecture 1. Fundamentals of Chemical Reactors Design
1.6 The Mole Balance

Let's consider now that our tank is filled with 5M NaOH solution and is to be emptied, with an outlet flow of 2 L/min.

What is the number of moles of

NaOH initially in the tank? Caustic soda also accumulates in the tank, only the accumulation is
negative..
How long will it take to empty It will be now:
the tank?
𝒅𝑵𝑵𝒂𝑶𝑯
= 𝑭𝑵𝒂𝑶𝑯,𝟎 − 𝑭𝑵𝒂𝑶𝑯 + 𝑮𝑵𝒂𝑶𝑯
𝒅𝒕
There’s no reaction, so
V = 50 L There’s no
no generation of NaOH
input stream

𝒎𝒐𝒍 𝑵𝒂𝑶𝑯 𝑳 𝒎𝒐𝒍 𝑵𝒂𝑶𝑯

where 𝑭𝑵𝒂𝑶𝑯 = - 5 · 2 𝒎𝒊𝒏 = -10
NaOH 5M 𝑳 𝒎𝒊𝒏
2 L/min
So, the molar balance (in mol NaOH/min) is (with t in min):
Out
𝒅𝑵𝑵𝒂𝑶𝑯
= −𝟏𝟎 𝑵𝑵𝒂𝑶𝑯 = 𝑵𝑵𝒂𝑶𝑯,𝟎 − 𝟏𝟎𝒕 = 𝟐𝟓𝟎 − 𝟏𝟎𝒕
𝒅𝒕

The volume will be: V = V0 - 2t = 50 - 2t

And concentrantion will be constant: cNaOH =NNaOH/V= 5 mol/L

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Lecture 1. Fundamentals of Chemical Reactors Design
1.6 The Mole Balance

Let's consider now a reaction.

Let’s suppose that we want to remove a pollutant (A1) from water, which decomposes by the action of ultraviolet light.
The decomposition will be carried out in a stirred tank with a volume of 10 m3, with sufficient light intensity so that the
rate of the reaction depends only on the concentration of the pollutant, with a first order kinetics, and also the light
intensity will be homogeneous in all the tank.
We are treating 100 m3/h of water containing the pollutant in a concentration of 0,1 mol/m3, and in the present
conditions, 90% of the pollutant is removed.

How much is the molar flow of A1 into the reactor, F10 , and the molar 𝑭𝟏𝟎 = 𝒄𝟏𝟎 · 𝑸𝒗𝟎 = 𝟏𝟎 𝒎𝒐𝒍/𝒉
flow out of the reactor, F1? 𝑭𝟏 = 𝟏 − 𝟎, 𝟗 ∗ 𝑭𝟏𝟎 = 𝟏 𝒎𝒐𝒍/𝒉

And the volume flow out of the reactor, Qv (density is constant)? 𝑸𝑽 = 𝑸𝒗𝟎 = 𝟏𝟎𝟎 𝒎𝟑/𝒉

How much is the Generation of A1 inside the reactor, G1?

And the Reaction Rate, R1?

c10 = 0,1mol/m3
Qv0 = 100 m3/h V = 10m3 To find G1, let`s pose the Molar Balance:
𝒅𝑵𝟏
= 𝑭𝟏𝟎 − 𝑭𝟏 +𝑮𝟏
𝒅𝒕
In Out
𝒅𝑵𝟏
But the reactor works in steady state, so no accumulation, 𝒅𝒕
=𝟎

𝑮𝟏= 𝑭𝟏 − 𝑭𝟏𝟎 = -9 mol/h

𝑹𝟏= 𝑮𝟏/𝑽 = - 0.9 mol/(h·m3)

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Lecture 1. Fundamentals of Chemical Reactors Design
1.6 The Mole Balance
Rate of Generation of species Aj

The rate of Generation (kmol/s) depends on Reaction Rate

• Reaction rate (homogeneous systems):

“moles of species Aj which are formed per unit time and per unit volume”.

 mol A j  mol A j formed R j  0 product (forms in reaction)

R j   = 
time  Volume R j  0
3
 m ·s  reac tan t (disappears in reaction)

• If all the system variables (e.g. temperature, catalytic activity and concentration of the chemical species) are uniform
throughout the system volume, the rate of generation of species Aj, Gj is just the product of the reaction volume V,
and the rate of formation of species Aj, Rj:

 mol A j   mol Aj 
G j   = R j  3
· V (m 3 )
 s   m ·s 

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Lecture 1. Fundamentals of Chemical Reactors Design
1.6 The Mole Balance
Rate of Generation of species Aj

Now, let’s suppose that the rate of formation of species Aj, varies with position in the system volume. That is, it has a value
Rj1 at location 1, which is surrounded by a small volume, V1, within which the rate is uniform: similarly, the reaction rate
has a value Rj2 at location 2 and an associated volume, V2 and so on:

The rate of generation, Gj1, in terms of Rj, and subvolume V1 is G j 1 = R j 1 · V1

Similar expressions can be written for Gji and the other system subvolumes Vi. The total rate of generation within the
system volume is the sum of all the rates of generation in each of the subvolumes.

M M
If M tends to 
G j =  G ji =  R ji · Vi G j =  R j · dV
V
i =1 i =1

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Lecture 1. Fundamentals of Chemical Reactors Design
1.6 The Mole Balance
Mole Balance for species Aj

• If we now replace Gj in the mole balance:

𝒅𝑵𝒋
𝑭𝒋𝟎 − 𝑭𝒋 + 𝑮𝒋 =
𝒅𝒕

If properties are uniform

𝒅𝑵𝒋 in the whole volume 𝒅𝑵𝒋
𝑭𝒋𝟎 − 𝑭𝒋 + න 𝑹𝒋 𝒅𝑽 = 𝑭𝒋𝟎 − 𝑭𝒋 + 𝑹𝒋 𝑽 =
𝒅𝒕 𝒅𝒕
𝑽

• From this general mole balance equation, we can develop the design equations for the various types of
industrial reactors: batch, semibatch, and continuous-flow.

31
Lecture 1. Fundamentals of Chemical Reactors Design
1.6 The Mole Balance
Ideal Reactors. Design equation.
Gj = Rj · V
Mole balance to component Aj: Varies with time,
because composition
and temperature vary
dN j dN j
Fj 0 − Fj + G j = = Rj V
Heat exchanger (if
dt dt
necessary)

No inlet No outlet

0 if the reactor
works in steady-
dN j state
Fj 0 − Fj + R j  V =
dt

Accumulation = In – Out + Generation

FA dFA+FA 0 = FA − (FA + dFA ) + R A dV

dV
dFA
We choose a dV, where all properties = RA
(and thus Rj) are homogeneous: dV

32
Lecture 1. Fundamentals of Chemical Reactors Design
Ideal Reactors
Summary of characteristics

Type of Reactor Operation mode cj , T Mole Balance Integral mole

balance
cjf[x,y,z] (Uniform)
Batch cj=f[time]


BR dN j Nj dN j
Unsteady-state = Rj V t=
Tf[x,y,z] (Uniform) dt Nj0 Rj V
Can vary in time
CSTR cjf[x,y,z] (Uniform)
Continuous cj=constant
Fj 0 − Fj
Steady-state
Tf[x,y,z] (Uniform)
V =
− Rj
⎯
T=constant

PFR cj[length]=constant
cj=f[length]

Continuous dF j Fj dF j
Steady state = Rj V =
T[length]=constant dV Fj 0 Rj
can vary with length

33
Lecture 1. Fundamentals of Chemical Reactors Design

Chemical Reaction
Stoichiometry Kinetics
Lecture 2. Lecture 3.

Mole Balances to the

Ideal Reactors
Lectures 4,5,6.

Design equation
Lectures 4,5,6
Optimal operation
Solver conditions
Lecture 7.
Design formulation
(solution)
34