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1.1 Background

Tubular reactors resemble batch reactors in provision, a tubular reactor is a vessel through which
flow is continuous, usually at steady state, and configured so that conversion of the chemicals
and other dependent variables are functions of position within the reactor rather than of time. In
the ideal tubular reactor, the fluids flow as if they were solid plugs or pistons, and reaction time
is the same for all flowing material at any given tube cross section. ding initially high driving
forces, which diminish as the reactions progress down the tubes. Flow in tubular reactors can be
laminar, as with viscous fluids in small-diameter tubes, and greatly deviate from ideal plug-flow
behavior, or turbulent, as with gases. Turbulent flow generally is preferred to laminar flow,
because mixing and heat transfer are improved. For slow reactions and especially in small
laboratory and pilot-plant reactors, establishing turbulent flow can result in inconveniently long
reactors or may require unacceptably high feed rates. . Tubular reactors are often used in the
industry at high temperatures. A selection of chemicals produced in tubular reactors can be
seen in Table 1.1 together with temperature range for the production and operation type. The
majority of the selected chemicals are exothermic but other endothermic reactions in tubular
reactors are present in the chemical industry, e.g. cracking in fired tubular reactors to produce
ethylene and propylene.
Product Feedstock Type of Operation Temperature
reaction type (°C)

Acrylic acid Exothermic Cooled 200-300


Carbon tetra Methane Exothermic Adiabatic or 500-700

chloride isothermal
Etheylene Ethylene Exothermic Cooled 350-450

Formal Methanol Exothermic Cooled 680-720

Maleic Benzene Exothermic Cooled 340-500
Methanol CO/(H2) Exothermic Cooled 200-300
Methyl ethyl 2-Butanol Exothermic Heated 400
Table 1.1 a selection of chemical products that are produced in tubular reactors in the chemical

Tubular reactors are used in the industry since they are relatively easy to maintain due to no
moving parts and usually have the highest conversion per reactor volume of other types of
reactor. Tubular reactors can be used either for homogenous or heterogeneous reaction
chemistry. Homogenous reactors have only one phase in the reaction environment and
heterogeneous have more than one. Typical temperature profiles in adiabatic tubular reactors
can be seen in Figure 1.1. The temperature changes quickly in the beginning of the reactor due
to high reaction rate. The reaction rate is generally affected by concentration of reactants and
temperature which means that the reaction rate is high in the beginning and then lowers
trough the reactor and the change in temperature follows accordingly.
Figure 1.1 Generic temperature profiles in an exothermic and endothermic tubular reactor.

To keep the reaction rate high and therefore increase the reaction conversion of with a given
reactor cooling of exothermic reactors and heating of endothermic reactors is employed, the
typical shapes of the temperature profiles looking as in Figure 1.2.
Figure 1.2 Generic temperature profiles in a cooled exothermic reactor and a heated
endothermic reactor.

As a consequence the heat transfer between the reactive stream and utility is strictly connected
with the reaction kinetics which therefore cannot be ignored when designing the utility system.
In particular this makes the study of the heat integration of tubular reactors an iterative process
where changes in the utility streams (either type or temperature level), affects the kinetics and
therefore the conversion. Nonetheless the energy consequences of a tubular reactor should not
be ignored. Pinch analysis is a methodology that allows estimating the energy targets of a given
thermal system, i.e. maximization of heat recovery. Pinch Analysis offers also a set of graphical
tools for interpreting the so-called process thermal cascade in order to investigate heat
integration opportunities between different process units or between multiple processes.
Guidelines for design and retrofitting of heat exchanger network are also provided.

Given the process thermal cascade and its graphical representation, the grand composite curve
(GCC), the integration of process units can be studied with respect to the process pinch point, the
point that separates the process behavior as a heat sink (above pinch) and as a heat source (below
pinch). Process internal heat recovery can be studied by representing different thermal cascade of
different process units and by studying the possible graphical integration of different unit
cascades in a subsequent step. This is done in practice by identifying in a foreground grand
composite curve a specific process unit and in a background grand composite curve the
remaining process unit thermal streams. The integration is achieved by selecting an appropriate
placement of the foreground cascade with respect to the background pinch point.
Any exothermic process unit should therefore be placed above the pinch and any endothermic
process unit should be placed below the pinch. This applies for reactors as well, whereby the
appropriate placement of exothermic reactors is above the process pinch and endothermic below
the process pinch.
Different solutions can be suggested in order to improve the integration of reactors. To match
the reactor profile with the profile of the remaining process, the process structure and the
design parameters can be changed. To achieve total energy integration through total system
synthesis includes two procedure steps are a new approach to energy integration and
improvement of the earlier standard simultaneous approach.
Figure 1.3 synthesis of the total system

The energy system and the impact of choices on the process structure are studied in the first step
and in the second step modifications are performed by parametric optimization. To achieve the
first step the second-law analysis is applied to the total energy balance. In so doing the minimum
possible utility requirement can be determined for a selected ΔTmin independently of the Heat
Exchanger Network (HEN) design. The reaction temperature is chosen based on thermodynamic
and kinetic aspects, the latter being also determined by the possible presence of a catalyst
because, it is not always suitable to place the reactor appropriately with respect to the process
pinch temperature. Pinch violations associated with reactors are justified by a thermodynamic
principle whereby exothermic reactions are favored by low temperature and endothermic ones by
high temperatures thus contradicting in principle the appropriate placement with respect to a
typical process thermal cascade. This often results in synthesis processes having large excess of
heat and dissociation/reforming processes having a heat demand at high temperatures.
Endothermic reactors can especially have a much higher temperature than the remaining
process pinch. To minimize the primary energy requirement the reactor itself needs therefore
to be appropriately designed to minimize its energy demand. One way of saving energy is to
optimize the design to improve the heat integration of the streams around the reactor,
considering possible preheating/cooling of the feed and product streams. Different design
options are used in the industrial practice, such as Intermediate feed injection, Reactor staging
and intermediate heat exchange, Reverse flow reactor, Countercurrent fixed-bed reactor, are some
of them.

1.2 Objective

1.2.1 General objective: to model effectively the tubular reactor.

1.2.2 Specific objective: The objective of this project is
 To investigate the crucial aspects of heat integration of tubular reactors. This type of
reactor should be treated by taking into account the intrinsic relation between
temperature, heat load and reaction conversion, since the heat transfer depends locally
on the temperature difference between the reactive medium and the utility medium,
and the temperature of the reactive medium is related to the reaction kinetics.
 To determines the temperatures of the heating or cooling media.
 To achieve the temperature on the reaction side
 To achieve best arrangement of tubes and of the utility medium passes in order to
minimize the total costs.
 To obtain optimal constrained tempera
 To estimate cost and profit of the plant design.
 To design and sizing the main equipment with their material construction
 To define the operating parameter such as temperature, pressure
 To show the feasibility of the project by performing preliminary process design and
estimating profit analysis.
 To adjust an integral control valve in order to assure a constant flow.

 In order to measure the trade-off between capital investment in reactor size and the primary
energy consequences.
 To supplying gases to a reaction through electronic mass flow controllers
 To understand the technology of design processes.
 To understand the pressure drop.
 In order to set up the gas feed and operated
 In order to inject liquids in to pressurized reactor.
1.3Statment problem
one of the most important problems in the chemical engineering field is the choice of a certain type of
reactor. There are many different types of reactors, and we have already listed some of them (IDEAL
TUBULAR REACTOR (PFR), CSTR, batch). It is important for chemical engineers to analyze the production
process and determine which type of reactor will maximize profit. It is also useful to determine whether
changing process variables will help in the production of a greater amount of product.

In any reactor, there is something that limits the rate of production. The occurrence that limits the
rate of production in the process is known as the limitation. There are three major kinds of
limitation in reactors: mass transfer limitation, thermodynamic limitation, and kinetic limitation.

 In general a specific question is formulated for the ideal tubular reactor design plant:
 Is it possible to design the reactor process in a different way that the energy
requirement is reduced?
 When is an ideal tubular reactor most advantageous?

 The general questions behind this project are:

 Is it possible to apply pinch analysis tools to the choice of the appropriate
temperatures of the utility stream for heating or cooling a tubular reactor?
 Is it possible to define an energy target for utility consumption of a tubular
reactor system independently of the specific design?
 To what extent can pinch analysis targets be used to subsequently identify a
suitable reactor design?
 Which are the fixed and operating cost components leading to the final design?
Literature review

2 .1 Tubular reactor constructions

Tubular reactors are always used in a continuous flow mode with reagents flowing in and
products being removed. Single-phase flow in a tubular reactor can be upward or
downward. Two-phase flow can be co-current up-flow, counter-current (liquid down, gas
up) or, most commonly, co-current down-flow. Tubular reactors can have a single wall
and be heated with an external furnace or they can be jacketed for heating or cooling with
a circulating heat transfer fluid. External furnaces can be rigid, split-tube heaters or be
flexible mantle heaters. It is often desirable to size a tubular reactor to be large enough to
fit 8 to 10 catalyst particles across the diameter and be at least 40-50 particle diameters
long. The length to diameter ratio can be varied to study the effect of catalyst loading by
equipping the reactor with “spools” to change this ratio. Tubular reactor systems are
highly customizable and can be made to various lengths and diameters and engineered for
various pressures and temperatures. We provide a split-tube furnace for heating these
vessels. Insulation is provided at each end so that the end caps are not heated to the same
temperature as the core of the reactor. The heater length is normally divided into one,
two, or three separate heating zones, although it can be split into as many zones as
required. Two case studies were investigated to examine the crucial design aspects of
tubular reactors with respect to their size, complexity and overall heat integration with
the utility system. In the first case an endothermic reaction process was studied while in
the second case an exothermic reaction process was studied.
For the both case studies data about temperature and heat loads of various heat sinks and
sources were studied by means of pinch analysis tools in order to estimate the overall
impact on hot utility consumption or excess heat export of different reactor designs. A
tubular reactor is a vessel through which flow is continuous, usually at steady state, and
configured so that conversion of the chemicals and other dependent variables are
functions of position within the reactor rather than of time. In the ideal tubular reactor,
the fluids flow as if they were solid plugs or pistons, and reaction time is the same for all
flowing material at any given tube cross section. Tubular reactors resemble batch reactors
in providing initially high driving forces, which diminish as the reactions progress down
the tubes.

Figure 1.4
When ordering mass flow controllers, you will need to specify:
 Type of gas to be metered (e.g. N2, H2, CH4)
 Maximum operating pressure of the gas (100 or 300 bar)
 Maximum flow rate range in standard cc’s per minute (sccm)
 Pressure for calibration of the instrument
We can furnish either a fixed internal thermocouple in each zone or a single movable
thermocouple that can be used to measure the temperature at points along the catalyst
bed. External thermocouples are typically provided for control of each zone of the
Gas Feed Systems
 Various gas feeds can be set up and operated from a Gas Distribution Rack.
 In order to deliver a constant flow of gas to a reactor
 It is necessary to provide gas at a constant pressure to an electronic Mass Flow
Controller. This instrument will compare the actual flow rate delivered to the set
point chosen by the user, and automatically adjust an integral control valve to
assure a constant flow. Care must be taken to size these controllers for the
specific gas, the flow rate, and the pressure of operation. A mass flow controller
needs a power supply and read-out device, as well as a means of introducing the
desired set point.
 Mass flow controllers are available for use to 1500 psi and to 4500 psi.
Considerable savings can be obtained if the mass flow controller is to be used
only to 1500 psi.
 The schematic at right depicts the installation of a mass flow controller for the
introduction of gas to a continuous-flow reaction system. Such installations are
enhanced with the addition of a by-pass valve for rapid filling.
 A purge line can also be added. It is typically used for feeding nitrogen or helium
to remove air before reaction or to remove reactive gases before opening the
reactor at the end of a run. The purge line includes a shut-off valve, metering
valve, and a reverse-flow check valve.
 Shut-off valves can be automated when using a 4871 Control system.
Liquid Metering Pumps
 High pressure piston pumps are most often used to inject liquids into a
pressurized reactor operating in a continuous-flow mode. For low flow rates,
HPLC pumps, many of which are rated for 5000 psig, are excellent choices.
Typical flow rates for pumps of this type range up to 10 or 40 mL per minute.
Pumps are available to accommodate manual control from their digital faceplate
or computer-control from a 4871 Process Controller.
 Chemical feed pumps are our recommendation for continuous feeding of liquids
when the desired flow rate is greater than 2 liters per hour. Parr can assist with
the feed pump selection.
 We will need to know the type of liquid; the minimum, typical, and maximum
desired feed rate; the maximum operating pressure; and any special operating
considerations such as corrosion possibilities.
Back Pressure Regulators

 In addition to supplying gases to a reaction through electronic mass flow

controllers, the reactor is kept at a constant pressure by installing a Back
Pressure Regulator (BPR) downstream of the reactor. This style of regulator
will release products only when the reactor pressure exceeds a preset value.
 When a BPR is used in conjunction with mass flow controllers, the user is
assured that a constant flow of gas is passing through a reactor, which is being
held at a constant pressure. This provides for the highest degree of control and
reproducibility in a continuous-flow reactor system.
Cooling Condensers
 It is often desired to cool the products of the reaction prior to handling them.
Cooling condensers are available for this purpose. An adaptation of our standard
condensers provides an excellent design.
Gas/Liquid Separators
 Tubular reactors operating in continuous-flow mode with both gas and liquid
products will also require a Gas/Liquid Separator for smooth operation.
 The separator is placed downstream of the reactor, often separated from the reactor
by a cooling condenser. In the separator vessel, liquids are condensed and collected
in the bottom of the vessel. Gases and non-condensed vapors are allowed to leave
the top of the vessel and pass to the back pressure regulator.
 It is important to operate the BPR with a single fluid phase to prevent oscillation of
the reactor pressure.
 The gas/liquid separator can be sized large enough to act as a liquid product
receiver that can be manually drained periodically. Many of the non-stirred
pressure vessels made by Parr are ideally suited for use as gas/liquid separators.
Vessels of 300, 600, 1000, or 2000 mL are commonly chosen.
2.2 Tubular reactor classifications: Tubular flow reactors for studying combustion chemistry
are extensively used due to their operational flexibility. In these reactors, conditions of
temperature, pressure, and gas fluid residence time can be carefully controlled. The different real
reactors (turbulent and laminar regimes, with and without temperature profiles) can attain almost
ideal behavior (plug flow), diminishing the mathematical difficulties in the simulation of such
environments. Flow in tubular reactors can be laminar, as with viscous fluids in small-
diameter tubes, and greatly deviate from ideal plug-flow behavior, or turbulent, as with
gases. Turbulent flow generally is preferred to laminar flow, because mixing and heat transfer
are improved. For slow reactions and especially in small laboratory and pilot-plant reactors,
establishing turbulent flow can result in inconveniently long reactors or may require
unacceptably high feed rates.
Tubular reactors are commonly used for large-scale continuous processes where fluids flow.
Through the reactor at high velocities products are formed during the flow, and they are
incapable to diffuse back due to the high velocity and negligible backward mixing. Thus, the
existence of side reactions is only minor and high conversion of product can be achieved when
optimizing the reactor parameters carefully.
In a tubular reactor, fluids (gases and/or liquids) flow through it at high velocities. As the
reactants flow, for example along a heated pipe, they are converted to products. At these high
velocities, the products are unable to diffuse back and there is little or no back mixing. The
conditions are referred to as ideal tubular reactor (plug flow reactor). This reduces the occurrence
of side reactions and increases the yield of the desired product.
With a constant flow rate, the conditions at any one point remain constant with time and changes
in time of the reaction are measured in terms of the position along the length of the tube. The
reaction rate is faster at the pipe inlet because the concentration of reactants is at its highest and
the reaction rate reduces as the reactants flow through the pipe due to the decrease in
concentration of the reactant. They are basically characterized by the non-homogeneity of the
reacting medium with in a confined volume (the reactor), and their dynamics are described by
partial differential equations. With that respect, they belong to the class of dynamical systems
known as infinite dimensional systems. There are basically two classes of tubular reactors, one
for which the hydrodynamics are purely convective (they are known as "plug- flow" reactors),
the other described convective-diffusive hydrodynamic. Plug flow reactors are known in
chemical reactor design as the best basic reactor configuration in the sense that it allows to
maximize the conversion. Convective-diffusive reactors represent an intermediate class of
reactors between the plug flow reactor (when the diffusion coefficient(s) is (are) to zero) and the
continuous stirred tank reactor (CSTR) (when the diffusion coefficient(s) tend(s) to infinity).
Plug flow reactors play an important role in many production facilities involving chemical
transformation of substances. Plug flow reactors usually operate in adiabatic or non-isothermal
conditions. The plug flow reactor (PFR) process is used to estimate the key unit operation
variables to reach a specified output. In a PFR, the fluid passes through in a coherent manner, so
that the residence time, τ, is the same for all fluid elements. Consequently, from the standpoint of
the kinetic parameters of a chemical reaction under isothermal conditions, plug-flow reactors are
more efficient than stirred tank reactors, especially when both volumes are equal-the advantages
of PFR reactor is Plug flow reactors have a high volumetric unit conversion and run for long
periods of time without maintenance. The mathematical model works well for many fluids:
liquids, gases, and slurries.

2.2.1 Ideal tubular flow reactor: characteristics of ideal tubular flow perfect mixing in the
radial dimension (uniform cross section concentration) no mixing in the axial direction, or no
axial dispersion (segregated flow). The ideal tubular flow reactor is one in which fluid flows in
a tubular constriction (unidirectional) at constant velocity with no axial mixing. This ensures that
each material or element have the same residence time in the reactor. In a tubular reactor, the
feed enters at one end of a cylindrical tube and the product stream leaves at the other end. The
long tube and the lack of provision for stirring prevent complete mixing of the fluid in the tube.
Hence the properties of the flowing stream will vary from one point to another, namely in both
radial and axial directions. In the ideal tubular reactor, this is called the “plug flow” reactor;
specific assumptions are made about the extent of mixing:
1. No mixing in the axial direction, i.e., the direction of flow
2. Complete mixing in the radial direction
3 A uniform velocity profiles across the radius.
The absence of longitudinal mixing is the special characteristics of this type of reactor. It is an
assumption at the opposite extreme from the complete mixing assumption of the ideal stirred
tank reactor. The validity of the assumptions will depend on the geometry of the reactor and the
flow conditions. Deviations, which are frequent but not always important, are of two kinds:
1. Mixing in longitudinal direction due to vortices and turbulence
2. Incomplete mixing in radial direction in laminar flow concentration
ideal tubular flow reactors are frequently used in the chemical industry due to the non-mixing
property of the reactors. It may seem counter intuitive that a non-mixed reactor would be more
advantageous than a mixed reactor such as a CSTR, but this is frequently the case. We will
examine this phenomenon later. Tubular flow reactors are frequently used in biological reactions
when the substrate flows into the reactor and is converted to product with the use of an enzyme.
Since ideal tubular flow reactors have an inlet and outlet stream, they are useful for continuous
production. The streams are opposite of a batch reactor, which is a reactor that has a constant
volume and has no incoming or outgoing streams. Some of the times when ideal tubular flow
reactors are most useful are for continuous production, large-scale reactions, or fast reactions. In
a tubular flow reactor, nutrients (and sometimes organisms) are introduced to the reactor continuously
and move through the reactor as a “tubular or plug”. The system may be either contained (as in a water
main, oil pipeline, or blood vessel) or open (as in a shower curtain, stream. Because In an ideal tubular
flow reactor, it is assumed that there is no mixing of the medium along the long axis (X-axis) of
the reactor although there may be lateral mixing in the medium at any point along the long axis
(i.e. the Y-axis). Due to the metabolic activity of the organisms in the bio film, constituents of
the reactor will change as medium flows along the long axis due to consumption of nutrients and
elimination of waste products. The nutritional conditions at any given point along this long axis
should, however, remain constant in a stable reactor. On the other hand, as an organism moves
through the tubular reactor it encounters constantly changing concentrations of nutrients, oxygen
and waste products

Schematic diagram of a plug flow reactor

The Bio film exercise collection contains several reactors that are of the Tubular Flow variety.
One very useful and instructive plug flow reactor is the Flow Cell. Flow cells have been used to
investigate the growth of bio films in real time on the stage of a microscope. The flow cell has
provision for introducing additional organisms, biocides, nutrients or dyes while the cell is in
operation attached to a peristaltic pump. One very instructive use of the flow cell is to pump
water from an established aquarium continuously through the cell while observing the walls of
the cell microscopically. One can observe in real time attachment, micro-colony formation and
the effects of fluid flow. The observation of the viscoelastic properties of mature biofilms as
long streamers wave back and forth in the current is unforgettable.
2.2.2 Non ideal tubular reactor
Most of the chemical reactors in the industries have non-ideal regime. The non-ideal tubular
flow reactor (TFR) is one whose attributes deviate from that of the ideal tubular flow reactors.
Therefore, an in-depth knowledge of the residence time distribution (RTD) of materials in the
reactors is necessary for its analysis. The residence time distribution indicates how much time
each fraction of a charged material spends in the vessel. The residence time distribution of
reactants or tracers in a flow vessel is a key datum for determining reactor performance.
Reactor performance in general depends on: The kinetics of reaction, the flow pattern as
represented by the RTD, and Mixing characteristics within the vessel.
The extent of the local or micro mixing: A flow arrangement whereby adjacent elements of
fluid partially mix (micro mixing). For example, there may be some mixing or diffusion in the
direction of flow in a tubular reactor. There are three concepts used to describe non-ideal
tubular reactors:
1, the distribution of residence times in the system,
2, the quality of mixing, and
2, the model used to describe the system.
Non-ideal tubular reactor results in irregularities relating to the mixing of fluid elements of
differing ages at the microscopic level.
 The RTD is not enough to determine both the extent of segregated flow in the reactor
and the extent of micro mixing.
 It provides a measure of macroscopic mixing and thus it is unable to account for how
fluid elements at the microscopic level interact with each other.
 Such interactions can be very important, especially in a reactor, if reaction requires
two different chemical species to come together.
3.1 Design considerations

Two case studies were investigated to examine the crucial design aspects of tubular reactors with
respect to their size, complexity and overall heat integration with the utility system. In the first
case an endothermic reaction process was studied while in the second case an exothermic
reaction process was studied. For the both case studies data about temperature and heat loads of
various heat sinks and sources were studied by means of pinch analysis tools in order to estimate
the overall impact on hot utility consumption or excess heat export of different reactor designs.
For this purpose, the focus of the investigations was restricted to the reactor and remaining parts
of a process such as product upgrading through separation were neglected. The general system
investigated, as shown in Figure 3.1, primarily consisted of the reactor, the feed and the product

Figure 3.1 a simplified model of the reactor system

In general to design the ideal tubular reactor (PFR) we have been considering that the If high
heat transfer rates are required small diameter tubes are used to increase the surface area to
volume ratio. Several tubes may be arranged in parallel, connected to a manifold or fitted into a
tube sheet in a similar arrangement to as hell and tube heat exchangers. For high temperature
reactions the tubes may be arranged in a furnace. In general in order design PFR the following
are considered.

a) Temperature and pressure of the reaction.

b) Need for removal or addition of the reactants and products.

c) Required pattern of the product delivery.

d) Catalyst use consideration such as requirement for solid catalyst particle and contact with
fluid reactants and products and relative cost of the reactor.
3.2 Process design procedure: First the type of reactor has to be defined. It can be ideal tubular or
non ideal. It can be a stirred tank or a tubular reactor. It can be un-packed, a packed bed or a fluidized
bed. It can be adiabatic, isothermal, heated or cooled. This work focuses on tubular reactors with a
specific attention on packed bed reactors the type of reactor. Isothermal tubular reactors are possible,
but were discarded for this project. The final choice was between ideal adiabatic or non ideal heated or
cooled. For both case studies both types of reactors were used. After deciding on what type of reactor
the number of reactor stages should be investigated. While the aim of staging can be of reducing the
total volume in tank reactors systems, using several ideal tubular reactors is primarily related to increase
the degrees of freedom of last step of the layout design which is the stream connections between stages
and of possible different heat exchange that can occur in between. Generally several reactors are used
for adiabatic reactors to be able to heat or cool the reactor stream between reactors. The different
connections choices between two stages are series and parallel feed. For each reactor unit there is also
the possibility of recycling the product into the main feed to increase the passages of reactants. The
different connections can be combined in different ways to create different designs and the number of
reactors greatly affects how complex a design could be. In this project some simple configurations are
investigated in order to discuss the main consequences of different layouts while simplifying process
modeling and simulation. After deciding on the different layouts operating and geometric parameters
should be chosen. The geometric design involves decisions upon the reactor length, diameter and
number of tubes. The operating parameters are the reactor temperature and pressure. If the design is
completely defined a given conversion and pressure drop is obtained .This means that a specific
conversion and pressure drop can be achieved for a set of temperatures and pressures by adjusting the
reactor geometry. In general a Standard design steps for the reactor are given below:

a) Collect together all the kinetic and thermodynamic data on the desired reaction and the
side reactions (if present). The kinetic data required for reactor design will normally be
obtained from laboratory or pilot plant studies. Values will be needed for the rate of
reaction over a range of operating conditions: pressure, temperature, and flow-rate and
catalyst concentration.
b) Collect the physical property data required for the design.
c) Identify the predominant rate-controlling mechanism: kinetic, mass or heat transfer.
d) Choose a suitable reactor type, based on experience with similar reactions, or from the
laboratory and pilot plant work.
e) Make an initial selection of the reactor conditions to give the desired conversion and
f) Size the reactor and estimate its performance. Exact analytical solutions of the design
relationships are rarely possible; semi empirical methods based on the analysis of
idealized reactors will normally have to be used.
g) Select suitable materials of construction.
h) Make a preliminary mechanical design for the reactor: the vessel design, heat-transfer
surfaces, internals and general arrangement.
i) Cost the proposed design, capital and operating, and repeat steps 4 to 8, as necessary, to
optimize the design.

The design of the reactor must satisfy the following requirements:

 Chemical factors: The design must provide sufficient residence time for the
desired reaction to proceed to the required degree of conversion.
 Mass transfer factors: For example with heterogeneous reactions the reaction rate
may be controlled by the rates of diffusion of the reacting species; rather than the
chemical kinetics.
 Heat transfer factors: Removal or addition of the heat of the reaction.
 Safety factors: The confinement of hazardous reactants and products, and the
control of the reaction and the process conditions

3.3 Design of PFR (ideal tubular reactor) hydraulic

Hydraulic design is to provide adequate heat transfer for the control components that will satisfy
standard operational and safety criteria: damage is not expected during normal operation or during
anticipated operational occurrences (AOO) and the reactor can be brought to a safe state and kept
subcritical with acceptable heat transfer.

as the product yield (conversion) depends on the reactants residence time, given the molar flow
rate of reactants, the conversion is therefore dependent on the size of reactor. According to a
sequential solution of a simulation, the size of the reactor shall be specified to estimate the
conversion. The parameters needed are in this case the length, diameter, number of the tubes and
thickness of the tube walls so that the total reactor volume is also determined. It is apparent that
the set of model equations can be in principle rearranged so that any model variable can be
calculated as a function of the others. The simulation is solved with a sequential approach and
where the reaction conversion is estimated based on reactor geometric parameters (unless a
design specification is used which requires a nested sequence of iterations). Aspen HYSYS uses
a simultaneous approach whereby the set of model equations can be closed in several ways. This
makes possible for instance to calculate the reactor length to achieve a desired conversion. In this
work, the simulations were primarily conducted in this way (when possible), and the conversion
was treated as a sensitivity parameter in order to compare different design alternatives. While the
reactor length is substantially decided upon the desired conversion, the values of the remaining
geometrical parameters where set based on engineering heuristics. The tube diameter, for heated
or cooled reactors was assumed from the catalyst particle diameter, according to equation (3.1),
to minimize wall effects on the flow. A high ⁄ ratio minimize the wall effect on the flow but also
lower the heat transfer efficiency. A scaling factor of 10 was used here.d𝑡=10dp…….. (3.1).
The number of tubes was calculated from the total cross sectional area and the tubular cross
sectional area.

The total cross sectional area was calculated with equations (3.3) and (3.4):


where F is the mass flow rate in the reactor, μ is the dynamic viscosity of the fluid, is the
porosity of the bed and G is a suitable mass flux for a plug flow reactor with Reynolds number
Rep set to 1000.
The amount of catalyst used in the reactor is specified with the porosity of the bed or void
fraction which is the volume of space around the catalyst particles in the reaction divided by
the volume of catalyst particles in the reaction. If the void fraction is set to one no catalyst is
present in the reactor.
3.3.2 Reaction

The heterogeneous catalytic reaction model was used since the simulated reactors are of the
tubular type packed with solid catalyst and therefore heterogeneous reactors. For a given
reaction, the reaction stoichiometry and the rate laws have to be specified. The rate laws for the
reactions are specified in HYSYS on the form.

kf and kr is the reaction rate constants of the forward and reverse kinetic rate expressions K is
the absorption rate constant F and R is the number of species present in the forward and
reverse kinetic rate expressions. M is the number of absorbed reactants and products plus
absorbed inert species p i, j is the partial pressure for species i, j or g with exponents α, β or γ.
rate constants and adsorption rate constants are expressed in Arrhenius form, equation (3.6),
where A is the pre-exponent factor and Ea is the activation energy.

The reaction rate constant is the specific rate of reaction and quantifies the speed of reaction.
Similarly the adsorption rate constant quantifies the speed of adsorption on the catalyst surface.
In HYSYS, if several reaction rate constants are present for the forward and backward reaction
they have to be grouped together to form a single term. The stoichiometry and rate law for each
reaction that takes place in the reactor are added to the reaction set. The catalyst data is also
required, where particle diameter, particle sphericity, solid density and solid heat capacity needs
to be specified. Particle sphericity is how close to a sphere the particle is and affects the pressure
3.3.3 Heat transfer
The heat transfer is in HYSYS either specified as a direct Q value, which is the total amount of
heat transferred to or from the reactor, or calculated based on the physical properties of the
reactive medium and utility stream and of the tube heat transfer characteristics. To evaluate the
impact of different temperatures and flow rates of the utility stream on the reactor performance,
the second approach was used. The parameters needed are in this case the wall heat transfer
coefficient, the mole flow, the heat capacity and the inlet temperature of the utility stream.
If the wall heat transfer coefficient is not available from literature or other sources it can be
estimated from the overall heat transfer coefficient by equation (3.7) if the overall heat transfer
coefficient is assumed. If the fluids on both the tube side and shell side are similar, e.g. both are
gases; htube and hshell can be approximated to be the same and therefore the wall heat transfer
coefficient is twice the overall heat transfer coefficient.

………………………………………………… ………….3.7

3.3.4 Pressure drop

The pressure drop inside the reactor is calculated in HYSYS with the Ergun equation.

Where∇𝑝 𝑖𝑠 is the pressure drop, L is the length of the reactor, where μ is the is the dynamic
viscosity of the fluid, is the superficial fluid velocity, is the catalyst porosity, Dp is the catalyst
partible diameter and ρ is the fluid density.
3.4 Design of calculation parts