Mini Project (Integrated Project Design)

BKF2453 Chemical Reaction Engineering I

1

Introduction

The mini project of reactor design in the first semester of 2015/2016 session
requires submission of a report by a group of 4 or 5 of the students from each
section. The respective lecturers would coordinate the project based on the
flowchart (Appendix A) and to evaluate the students achievement by using the
rubric (Appendix B).
The broad coverage of a chemical process synthesis, particularly at the reaction
level (in this case, up to level 3), necessitates integration of the knowledge from
other subjects such as thermodynamics of chemical engineering, chemistry,
material and energy balance and engineering mathematics. Besides engineering
and science, all decisions made are also to be optimized in the perspective of
economic potential for the process. The basic concept of applying economic
analysis would therefore be introduced in the subsequent descriptions as it is the
judgment tool for the students to obtain practical decisions.
The students must be able to identify all variables involved in the process and to
analyze accordingly their degree of freedom in order to know the key variable
(bases of calculation) for their material balance calculation. The material balance
and perhaps including energy balance are to be elaborated at each unit and
junction of the process stream, either for mixing or splitting to ensure the
feasibility of the process. The design of the reactor in the process is additionally
estimated. Runge Kutta 4th degree is advisable to be used as the numerical
method for calculations involving differential equations by using the Polymath
software.

Description of Reactor Design for a Process Plant

As the most important unit in a process plant, reactors must be properly

designed to obtain as high as possible the profit based on the desired product
sales per year (a rate that is normally obtained from a market survey which
would be given in this mini project) without neglecting their safety and
environmental effect. In chemical engineering, the calculation of the profit
cannot simply be made from the maximum conversion because of the
multiplicity of involving reactions, nonlinearity of reaction behavior due to
conditions and catalyst difference besides resulted reactor volume from
calculation which normally follows exponential increment alongside the
conversion.

In reality, undesired side reactions usually consume the valuable reaction

components. The expensive reactants would be probably wasted for unnecessary
products though their conversions are collectively high. In some cases it may
consume the main product too. Figure 6-2 and Figure E6-41 illustrate the effect of
the component concentrations at various space times of a pack bed reactor, an
example taken from Chapter 6 of the Foglers chemical engineering book. This
phenomenon would create optimum conversion at far lower than unity. In the
view of a chemical process, the feasibility of a process can be seen when the
capital investment and operational cost of units and cost of materials are
deducted from the revenue. Thus, the maximum profitability would be no longer
at high conversion but at a tradeoff point.

AB
AC
In the chemical reaction engineering subject, the students are taught to design
reactors for high productions. If some reactions may appear as a single reaction
with high yield and high conversion, this does not merely mean they can have
unrealistic size reactors as illustrated in Figure(a) and (b) for a maximum
throughput. The design must also consider the cost as almost all expenditures
increase proportionally with key design variables as exemplified in Figure(c).

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Conceptual Design of Reactor for a Chemical Process Mohd Sabri Mahmud

(a) 100 m3 CSTR

(c)

(b) Three 378 m3 CSTRs in series

Figure 1: Comparison between (a) typical industrial reactor and (b) gigantic
reactors illustrated from the reactor size probably designed for conversion, X
close to 1. (c) Cost and installation time of jacketed and stirred reactors (Peters &
Timmberhaus, 1991b)without considering the cost of agitation and other
accessories
Douglas (1988) and Biegler (1997) stated 5 hierarchical steps of making decision
for a process synthesis by integrating the material and energy balance with the
cost of operational utility and equipment. Decisions of a successful plant are
highly relying on the potential of economics at various levels of process decision
except level 1 of which the mode of operation will be decided based on the
capacity of the process and nature of the reaction involved. Not just conventional
calculation of unit operations, all the decisions including the ones which were
made based on intuition and experiences of plant managers before can actually
be made through these economic potential analyses. Details of heuristic designs
and guidelines can further be obtained from Seider et al. (2002) and other plant
synthesis textbooks.
As the heart of a process plant, reactive unit material balance and reactor design
is conducted from level 1 until level 3. Economic potential (EP) calculation starts
at level 2 where the material balance begins to be considered and the EP
calculation must be conducted until level 5. If the result of each economic
potential of a level (from 2 to 4) shows feasibility (EP>0), the plant synthesis can
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Conceptual Design of Reactor for a Chemical Process Mohd Sabri Mahmud

then proceed to the next level of decision and again the next EP would be
obtained. Otherwise, other possible alternatives must be considered to replace
the current set of process architecture and then the process synthesis is started
back from the beginning.
Level 1: Mode of Operation
The process would be run either in batch, continuous or semi-batch mode as a
whole or in modules, is subject to the production capacity, difficulty of the
reaction and variability of raw materials and products. The heuristics given by
Turton (2008) stated that the rate greater than 5,000 ton per annum is worth for
continuous mode. If reactions involve very careful monitoring and control, highly
sensitive biocatalyst and too many raw materials and seasonal-demanding
products, the mode of choice is normally the batch one.
It is optional to calculate the profit margin by using typical value of yield and
conversion or as an ideal system with 100% yield, 100% conversion and 100%
separation efficiency in order to ensure the least profitability of the synthesis
route. Simple material balances along with their costs or prices would be
computed in order to see whether the selected globally-available feedstocks can
give profit to the process or not.
Level 2: Input-Output Structure
At this stage, the input-output structure of a chemical process would be drawn as
a simple block flow diagram as in Figure 2. The input consists of the desired
feedstocks that must be managed. Raw materials are available in the global
market with specific grade and purity. Usually, the technical grade one contains
some other outlet components. If the feedstocks contain impurities which are
problematic to the process, they must then be separated in a pretreatment
process that would incur cost in the economic potential. Even, if they are inert
but their amounts are more than 40%, separation is also chosen as it is the rule
of thumb. Heuristics of impurity management includes that if the impurity is
(Douglas, 1988):1.
2.
3.
4.
5.
6.
7.
8.

inert and present in small amount, do not separate it

difficult to separate, do not separate it.
able to foul and poison catalyst, separate it
reactant to form difficult-to-separate material or hazardous product,
separate it.
required if it can stabilize problematic products
required if it can enable separation or minimizing side reactions
required if it can control exothermic reactions
required if it can control equilibrium

Apart from the impurities, the destinations of components which exist in the
reactor outlet must also be decided and can be two possibilities as shown in
Figure 2(a) and (b). The stream line will illustrate the individuality of the
components or combination.

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Conceptual Design of Reactor for a Chemical Process Mohd Sabri Mahmud

Figure 2: Block Flow Diagram at Level 2: Input-Output Structure

If a stream is for a component that means the purity of the component is 100%
and the decisions, recycle, recycle and purge, venting, dispose as waste, burned
or sale, are made at this level based on heuristics and market demand. The
destinations are decided as follows:Table 1: Destination Codes of Component of the Output (Douglas, 1988)
Destination
Component Classification
Code
Vent
Gaseous by-products and feed impurities
Recycle
and Gaseous reactants plus inert gases and/or gaseous byPurge
products
Recycle
Reactants
Reaction intermediates
Azeotropes with reactants (sometimes)
Reversible by-products (sometimes)
None
Reactants if complete conversion or stable reaction
intermediate
Excess-vent
Gaseous reactant not recovered or recycled
Excess-waste
Liquid reactant not recovered or recycled
Primary
Primary product
product
Valuable
by- Separate destination for different by-products
product
Fuel
By-products to fuel
Waste
By-products to waste treatment
After the structure of input-output is finalized, the variables appears from the
material balance of the structure must be computed under the basis of the
design variable (if any) as a result of preliminary discrimination using the degree
of freedom analysis. Usually, conversion is the design variable for the continuous
operation and number of reactor cycle (and schedule) for the batch operation.
Other variables are depending on the decisions made thereof.

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Conceptual Design of Reactor for a Chemical Process Mohd Sabri Mahmud

The economic potential of the process can be calculated as follows

EP2 (RM/year) = Revenue Cost of Feedstocks cost of feedstock
pretreatment (if any)
(1)
Where
Revenue = sales of product + energy tariff exported from waste/side
product incineration (if any)
Cost of Feedstocks = flow rates x cost of respective materials, where the
flow rates can be as the algebraic function of conversion and/or other
variables.
Level 3 Recycle Structure
At this level, the recycle streams would be decided and the reactor parts would
be detailed as shown in Figure 3. If there is a need to use a compressor for the
recycle stream, the cost of the unit installation and operation must be considered
because it is classified as an expensive mass transfer unit.

Figure 3: Example of Recycle Structure of Flowsheet (Compressor is normally for

high pressure gaseous reactor).
The specification method of system and condition of the reactors can be referred
to the Foglers textbook in Chapter 6 (Multiple Reaction) and other related
chapters (such as Chapter 7 for nonisothermal reactors). The decision would be
made for:1.
2.
3.
4.
5.
6.

The number of reactor systems required.

The type of the reactor (CSTR or plug flow or else)
Operating modes and conditions
Heat management
Number of recycle streams
Whether a gas recycle is required and thus the needs of using of a
compressor.

Again, here the students need to analyze the degree of freedom on the reactor
system block including the mixing junctions of the recycle stream. As a result,
feed ratio of the reactor is usually the basis of the calculation at this level.
The economic potential of the process can be calculated as follows:6
Conceptual Design of Reactor for a Chemical Process Mohd Sabri Mahmud

EP3 (RM/year) = EP2 Cost of reactor installation cost of catalyst (if any) cost
of compressor installation (if any) cost of compressor operation (if any)
(2)
Where
Cost of reactor, CR, comprises of expenditure required for purchasing and
installation depends on the type of the reactor. Mechanical features of the
reactor basically come in the form of tanks (for batch reactors or CSTRs),
large cylinders (for fluidized bed reactors or PFRs) or multiple tubes inside
a cylindrical container (for PFR when special needs exist for temperature
control). At the conceptual level, the costing of the reactor is handled in a
manner similar to that for regular mixing and pressure vessel. The cost of
the reactor based on the features are expressed as follows (Peters &
Timmberhaus, 1991b)

C R=index ratio of

year of reference
purchased cost ( 1+installation cost percentage )
year of design

where index ratio can be either Chemical Engineering Plant Cost Index
(CEPCI: year 1990 = 355.4 and year 2015 = 2000) or Marshall & Swift
Index (M&S) and the installation cost percentages are shown below
Table 2 Installation cost for equipment as a percentage of the purchased
equipment cost

Tank type, the purchased and installation cost (no need to refer Table
2) can be referred from Figure 1(c)
Cylindrical type, the purchased cost can be obtained from estimation
of tubes for heat exchangers (or insulated tubes) from chapter 15
(Peters & Timmberhaus, 1991b). For the sake of simplicity assuming all
tubular reactor costing has the same properties: the tube material is
stainless steel, the internal diameter following schedule 40 pipes,
for the pressure not more than 40 bar and projected to year 2015
considering inflation using M&S index of 2000. The cost correlation can
be seen in Figure 4. This correlation cannot be used for a real
conceptual design calculation.
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Conceptual Design of Reactor for a Chemical Process Mohd Sabri Mahmud

$2,500,000
$2,000,000
f(x) = 125933.03x
+ 651507.8
R = 1
$1,500,000
Purchasing, installation and Maintenance Cost,$1,000,000
$
$500,000
$0

10
0 20

Volume, m3

Figure 4: Simplified correlation between the cost of tubular reactor and its
volume for year 2015
When there is no cost for a piece of equipment due to the size, the
estimation can be done for scaling up using (Peters & Timmberhaus,
1991a)

Cost of equipment A=cost of equipment B

capacity equipment A
capacity equipment B

(3)

Where is typically based on heuristics of which the values are as follows

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Conceptual Design of Reactor for a Chemical Process Mohd Sabri Mahmud

Table 3 Typical exponents for equipment cost versus capacity (Peters &
Timmberhaus, 1991a)

Detail design of the reactor especially when particular conditions are

required for the reaction would be commenced after the level 5 decision.
Cost of catalyst can be obtained from the supplier. Usually they would advertise
their price via the internet. If the prices are quoted for the previous year,
the index used in the calculation of the equipment can also be applicable
here to find the current year price.
Cost of compressor, Cc, , can refer the following chart with the M&S index of 2000
(Peters & Timmberhaus, 1991b), or by using the equation
M & S
0.82

517.5bhp 2.11 Fc
280

Installed Cost =
where in this case Fc can be 1
(for simplicity). Brake horsepower is assumed 90% of efficiency.

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Conceptual Design of Reactor for a Chemical Process Mohd Sabri Mahmud

Cost of compressor operational cost, Cco = electric tariff (normally for industrial
grade, USD0.1/kW) x brake power of compressor efficiency of the
compressor (typically 80%).
The optimum conversion obtained would probably not be the same as the one in
EP2 because of different level of cost consideration.

Tasks
Each group has to refer to the process in Appendix C and to design accordingly
reactor in level 3. You must construct analyses from level 2 up to level 3 and
calculate economic potential in order to get optimum designs. Make sure that the
degree of freedom is done properly before any material balance is computed.
The report should contain as following chapters and subchapters:
1. Table of Content
2. Introduction: explaining task of each member in the group and
organization of chapters in the report
3. Level 2 Decision
i.
Material balance
Block Flow Diagram (with symbols of variables)
Mole Balance in Term of Extent of Reaction and Degree of Freedom
Reaction Selectivity, Yield and Stoichiometry (analysis to determine
optimum feed ratio and limiting reactant)
Degree of freedom analysis
ii.
Economic Potential
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Conceptual Design of Reactor for a Chemical Process Mohd Sabri Mahmud

4. Level 3 Decision
i.
Recycle stream analysis and decision
ii.
Block flow diagram (detailing recycle stream and reactor along with
symbols of variables)
iii.
Mole balance for level 3
Degree of Freedom
iv.
Degree of freedom analysis (where to start material balance
calculation)
v.
Reactor design and Costing
Thermal effect (plot XEB versus Treaction to identify whether adiabatic,
diabatic or non-isothermal diabatic condition for the reactor)
Levenspiel plot of reactor (under preferred thermal effect: adiabatic
or diabatic to determine type of reactor: stirred tank or tubular
reactor)
Heat Management (applicable for diabatic reactor only where your
have to design heat exchanger and calculate necessary heat for the
reactor. You need to calculate the cost of utility) and Reactor
Scheme (based on selectivity analysis)
Design of reactor (based on varied feed and fixed production rate)
Cost of the reactor and catalyst (if any)
vi.
Compressor design and costing (applicable to the reactor compressed
at greater than 3 bar)
Installation cost
Operating cost
vii.
Economic Potential
5. Conclusion

References
Biegler, L. T., Grossmann, I. E., & Westberg, A. W. (1997). Systematic Methods of
Chemical Process Design: Prentice-Hall.
Douglas, J. M. (1988). Conceptual Design of Chemical Processes. Sydney:
McGraw-Hill Book Company.
Lewin, D. R., Seider, W. D., & Seader, J. D. (2002). Integrated process design
instruction. Computers & Chemical Engineering, 26(2), 295-306. doi:
10.1016/s0098-1354(01)00747-5
Peters, M. S., & Timmberhaus, K. D. (1991a). Cost Estimation. In J. J. Carberry, J.
R. Fair, W. P. Schowalter, M. Tirrell & J. Wei (Eds.), Plant Design and
Economics for Chemical Engineers (4th ed.). New York: McGraw Hill.
Peters, M. S., & Timmberhaus, K. D. (1991b). Mass Transfer and Reactor
Equipment - Design and Costs. In J. J. Carberry, J. R. Fair, W. P. Schowalter,
M. Tirrell & J. Wei (Eds.), Plant Design and Economics for Chemical
Engineers (4th ed.). New York: McGraw Hill.
Turton, R., Bailie, R. C., Whiting, W. B., & Shaeiwitz, J. A. (2008). Analysis,
synthesis and design of chemical processes: Prentice Hall.

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Conceptual Design of Reactor for a Chemical Process Mohd Sabri Mahmud