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Reactor Technology Fundamentals (ENCH3RT)

One of the major aspects of reactor design typically is the calculation of the reactor volume required to

achieve a particular conversion. The choice of conversion is not arbitrary; as conversion rises, the

concentration of reactants decrease; this usually results in the reaction rate also decreasing. For a

reduced reaction rate, a greater increase in volume is required to achieve a greater increase in conversion

when compared with the case of a higher reaction rate.

On the other hand, if a reduced conversion is accepted, we will obtain a higher concentration of reactants

in the reactor exit streams, and hence the cost of separation for our product streams increase. In this

section, we focus on the relationship between rate and conversion and hence attempt to obtain criteria

that can be used to strike the right balance between conversion and reactor volume.

In section 1, it was shown that the general reactor mass balances could be expressed for the main

reactor types as follows.

dX A rA XA rA dX A rA

dt c A,0 c A,in d c A,in

These forms unfortunately do not expose the relationship between conversion and reactor volume. In

the case of the batch reactor, let’s express the initial concentration in terms of the initial number of

moles of reactant and the reactor volume (note the emphasis that rate is a function of conversion:

dX A rA ( X ).V

Batch reactor:

dt N A,0

N A,0 XA dX A N A,0 XA dX A

t

V

0 rA ( X A )

or V

t

0 rA ( X A )

That is, if we plot -1/rA(XA) as a function of XA, the area under the curve when multiplied by NA,0/t,

where t is the desired time to achieve XA, will yield the reactor volume required. Alternatively, if a

given reactor volume is available, we can use the same relationship to obtain the time it will take to

achieve XA. (This is the batch time; note that cycle time, which includes charging and discharging the

reactor, cleaning etc. typically takes more time than the time for actual conversion to product.)

For the continuous stirred and plug flow reactors, we may expand the definition of space time as

= V/Q

1|Page

XA X

Therefore for continuous stirred: V c A,in .Q. FA,in . A

rA rA

dX A rA

Whereas for the plug flow reactor:

dV Q.c A,in

XA dX A XA dX A

hence V Q.cA,in . 0 rA ( X A )

FA,in .

0 rA ( X A )

N A,0 dX A XA XA dX A

V FA,in .

XA

V

t 0 rA ( X A )

V FA,in .

rA 0 rA ( X A )

(Note the similarity of the equations in the batch and plug flow cases. What is the physical reason for

this?)

It appears that, in all cases, the required reactor volume is a function both of XA and -rA, where the

relationship between V and –rA is an inverse one. Due to this observation, Levenspiel proposed a

graphical means of reactor design by plotting -1/rA as a function of XA. We acknowledge that the

dependence of -rA on XA arises from the kinetics and this relationship always exists in nature regardless

of our attempts to design any reactor. However, we can interpret this relationship in the light of the

available design equations to see how best the known relationships in nature can be used to determine

reactor designs.

1.6

1.4

1.2

1/r [mol-1.s.m3]

0.8

A

0.6

0.4

0.2

0

0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9

conversion X [-]

2|Page

GEOMETRIC INTERPRETATION

The Levenspiel plots can provide effective means of comparing reactor volumes. Consider the three

design equations (reproduced below for convenience).

N A,0 dX A XA XA dX A

V FA,in .

XA

V

t

0 rA ( X A )

V FA,in .

rA 0 rA ( X A )

We observe that in the case of Batch and Plug Flow, the volume required to achieve some conversion

X is proportional to the integral of 1/rA with respect to XA, whereas the volume required of the stirred

tank reactor is proportional to the product of 1/rA and the conversion XA.

Geometrically, these are, respectively, the area under the curve, and the area of the block ending at the

same point (XA, 1/rA). Consider the figure below.

The volume of the CSTR is proportional to the area of both 1 and 2, whereas to achieve the same

conversion, the Batch and PFR volumes are proportional only to Area 2.

We note that the other terms in the equations are also equivalent; in the case of the CSTR and PFR, we

have the same terms FA,in whereas the batch has the term NA,0/t. It could be argued that NA,0/t, being the

total amount of reactant charged to the reactor and divided by the time of operation, is equivalent to

FA,in, which is the molar entry flowrate. Comparing areas on the Levenspiel plot is therefore a useful

means of comparing the relative areas for the three fundamental unit types.

3|Page

LIFE IS RARELY SO SIMPLE..

There are, significant complications that we should consider before drawing too many conclusions (for

example, that one should never use a CSTR). First, the three types are only conceptual models; in the

real world, we never achieve instantaneous perfect mixing, nor do fluid elements separately so perfectly

into plugs that do not exchange material from one to another. We could only approximate plug flow

through a complex geometric arrangement, which would drive up the capital costs. On the other hand,

using a CSTR will result in all fluid elements operating at the same low concentration, and hence

allowing for the same inefficient use of reaction volume everywhere in the reactor. The batch reactor

requires significant amounts of non-reaction cycle time which may cause overall operation to be less

effective than in either of the other cases.

All these considerations point to more detailed design consideration being required; the costs of

addressing the complications that were highlighted can then be determined and the net profitability of

reactor operation can then be assessed.

Another complication may arise in the reaction curve itself. The Levenspiel plot shown here is a curve

for a simple first order irreversible reaction; in most reaction systems, the rate expression may not be

so simple, and there may exist regions where the reactant actually inhibits the reaction.

The Levenspiel plot can still be used in the face of such complications; first, the rate expression can

still be plotted on the same axes. Furthermore, it was demonstrated in the section on imperfect mixing

that real reactors could be represented as networks; we would then simply plot the corresponding

Levenspiel graphs to determine the efficiency of these alternate reactor systems.

In this case, the CSTR volume is proportional only to Area 2 whereas the PFR and Batch reactor volume

must be proportional to Area 1 + Area 2, hence requiring greater volume.

4|Page

REACTORS IN SERIES – REPRESENTATION ON THE LEVELSPIEL PLOT

Consider a complex rate expression that results in the following Levelspiel plot.

To achieve the smallest possible total system volume for as high a conversion as possible, we may

consider connecting two reactors in series and make the selection of reactor types accordingly. The best

possible arrangements will contain a CSTR in series with a PFR; the volume will then be proportional

to the following areas:

Any other arrangement will result in a greater required reactor volume (to achieve the same overall

conversion).

5|Page

SINGLE AND MULTISTAGE CSTRS

XA rA X A .c A,in

The CSTR design equation can be rewritten as

c A,in rA

X A .cA,in cA,in . X A XA

For a first order reaction, we have then

k .cA k .c A,in .(1 X A ) k .(1 X A )

XA k .

We have then k . i.e. X A

1 X A 1 k .

[quick check – that do we expect to happen to conversion as the space time rises? How about when the

kinetic rate constant increases?]

The dimensionless group k. is termed the Damköhler number DaI (where of course Damköhler was the

researcher who made significant contributions in this area of research). We may therefore write

DaI

XA

1 DaI

For a second order reaction, the Damköhler number is defined as DaII = k.cA0. and in this case

X A .cA,in XA X A .c A,in XA

that is k .c

.

k .c A,in .(1 X A ) (1 X A ) 2

A , in 2

k .c A2 2

k .c A

We can solve the quadratic k.cA,in . .(1 X A )2 X A 0 and apply the definition of DaII to get

1 2.DaII 1 4 DaII

XA

2.DaII

It is useful to define these Damköhler numbers since it allows us to make general statements like

More generally speaking, identifying dimensionless groups advances the theory by allowing for general

features of our models to be extracted and understood for a wider variance of context.

6|Page

Consider two CSTRs in series

Assuming that density is the same through the fluid, for steady state to exist, the volumetric flowrates

must be equal in the three streams shown. If the reaction is first order, then clearly

k1. 1

X1

1 k1. 1

V2

rA2 k2 .cA2

Note that we have retained the distinction between the two reactors in k and since (respectively) the

temperatures and volumes may be different. We can then re-write this equation in terms of cA2 and the

space time in the second reactor:

c A1 cA,in

cA2

1 k2 . 2 (1 k1. 1 ).(1 k2 . 2 )

c A,in

c AN

(1 k . ) N

1

X A 1

(1 k . ) N

7|Page

INTERESTING CASE STUDIES

If we wish to design a set of CSTRs so as to achieve a particular change in overall conversion, we may

determine the volume of each CSTR and hence the total CSTRs volume required simply by applying

the conversions along the Levelspiel plot as shown below.

8|Page

Case 2: Volume of each stage is known, overall conversion unknown

Consider that an existing set of CSTRs is available, and we wish to determine what overall conversion

can be achieved. For the ith stage, we may write the following.

X A,i X A,i 1

Vi FA,in

rA,i

That is

FA,in

rA,i .( X A,i X A,i 1 )

Vi

We may interpret this equation as the line with gradient FA,in/Vi and x-intercept at XA,i-1.

It is therefore a relatively simply process of stepping through the kinetic line as shown in the Figure

below.

9|Page

Case 3: Minimum total reactor volume

If only the required overall conversion and number of stages is known, we wish to choose the volume

of each stage such that we achieve the overall required conversion with the minimum possible reactor

volume. In the case of two CSTRs in series, we achieve this by maximising the ‘free volume’ area

described by the rectangle KLMN below.

It has been shown (see proof below, taken from Levenspiel) that this maximum occurs when the gradient

of the tangent line at point M equals the gradient of the link LN. We therefore shift the value of X1 until

these gradients are equal.

The proof is based maximisation of rectangles. Consider the arbitrary curve shown below with point M

selected at (x, y). The area of the block is then A = x.y. The area is maximised when

dy y

dA = 0 = y.dx + x.dy or when . In other words, the area is maximised when the slope at

dx x

-dy/dx is the same as the slope of the line with end points [0, y] and [x, 0]. This completes the proof.

10 | P a g e

INFINITE CSTRS IN SERIES

We showed earlier for N identical CSTRs in series for a first order reaction,

c A,in

c AN

(1 k . ) N

We also note = Vi / Q = V / (N.Q). We therefore replace and take the limit N→∞:

lim cA,in

cAN

N lim V

N

1 k.

N N .Q

We also have the following general relationship for the exponential function:

N

lim 1

1 e

N N

We have then

cA cA,in .exp(k. 0 )

Where 0 is the overall space time (not the individual reactor space time) = V0/Q.

This solution is identical to that of the PFR. Physically, we expect this since taking an infinite number

of identical CSTRs to represent the reactor volume is effectively the creation of a continuum of fluid

elements in plug flow.

We also expect this from the Levenspiel plot of Case Study 3, where clearly as more CSTRs are used,

the total area tends to the area under the curve (as in the case of the PFR).

11 | P a g e

SEMI-BATCH REACTORS (CASE 1: FED BATCH)

In the case of a batch reactor, the reaction rate is initially high; however, as the reactant is consumed,

the loss of concentration usually results in the overall rate dropping. To

ameliorate this, a semi-batch reactor can be developed; this is simply a

batch reactor with a feed stream. If the feedstream flowrate is such that

the initial concentration can be maintained, then the reaction rate will

remain at the high initial value.

feed flow. For the example shown alongside, component A is fed

continuously, whereas B is not. The mass balances are therefore:

dN A

rA .V FA,in

dt

dN B

rB .V

dt

If rA = rB (e.g. due to stoichiometry, A + B → C), we may have rA = rB = -k.cA.cB. Clearly then

dN A dN B

FA,in

dt dt

If the molar feed flowrate is constant, and if NA0 = 0, then this equation can easily be integrated to

yield

N A N B N B 0 FA,in .t

If the reaction is in the liquid phase, and if A is fed in a liquid phase, the addition of A will cause the

volume to reaction change with time. To feed A at a rate of FA,in at assumed concentration cA0, clearly,

the required volumetric flowrate is

Q = FA,in / cA0

The rate of change of volume is then simply the integral of this function:

V = V0 + Q .t

N A FA,in .t N B N B 0

cA

V V0 Q.t

NB NB

cB

V V0 Q.t

The mole balances are then (nb: RHS not function of state variables – just requires integrals of f(t))

dN A dN B F .t N B 0

FA,in k . A,in FA,in

dt dt V0 Q.t

dN B F .t N B N B 0 NB F .t N B 0

k .c A .cB k . A,in . k . A,in

dt V0 Q.t V0 Q.t V0 Q.t

12 | P a g e

SEMI-BATCH REACTORS (CASE 2: PRODUCT REMOVAL)

It may be the case that the presence of the product serves to increase the reaction volume; the reactant

concentration is therefore less than it otherwise would be. There are also

reactions in which the product may inhibit the reaction; finally, if the

reverse reaction is high enough, the removal of the product is also

desirable. This reasoning also factors into the Reactive Distillation

technologies. The reactor may therefore also be semi-batch in the sense

of removal of product B.

A B C

dN A

rA .V

dt

dN B

rB .V

dt

rA k .c A .cB

In terms of conversion:

N A N A0 (1 X A )

N B N B 0 N A0 X A

N A N A0

cA (1 X A )

V V

N N

cB B A0 (1 X A )

V V

The product C forms only due to reaction; clearly Nc = NA0.(1-XA). Let the molar mass of C be MMC

and the density . Clearly then

MM C .N A0 . X

V V0

Putting it all together:

dX A 1 dN A k (1 X A ) 2

.cA .cB k .N A0 . 2

dt N A0 dt N A0 MM C .N A0 . X

V0

which is an ODE in XA (only) with initial condition XA0 = 0.

13 | P a g e

PRESSURE DROP

For compressible fluids like gases, the direct influence of pressure on the reaction rate can be significant.

For ideal gases, clearly, the concentration varies according to:

j

i .X

A A P T0

ci cA0 . . .

1 . y A0 . X A P0 T

There are various models available for predicting the pressure drop in the various geometries, types of

internals and packing, and mixing patterns that occur in reaction engineering. For example:

Example 1: laminar flow in cylindrical tube of radius R of fluid with viscosity and radially average

velocity u : Poiseuille equation yields

dP 8. .u

dz R

Example 2: turbulent flow for fluid of density where the Fanning friction factor is known:

dP f a . .u 2

dz R

These are momentum balances that must be solved simultaneously with the mass balances.

Although the three fundamental types of mixing are idealisations, there are geometries in the design of

real reactors which favour one or other type of mixing. The relative advantages and disadvantages are

summarised as follows.

Batch

- Down-time between batches

- Unsteady state operation – requires significant control systems; product uniformity/consistency

is more difficult

CSTR

- Can closely approximate ideal case

- Easy (low operating costs) to maintain and clean

- Designed for steady state – control systems costs reduce

- Inefficient user of reaction volume (need larger units to achieve same conversion as other types)

PFR

- No moving parts, less maintainance

- Difficult to get agreement with ideal case

- Better user of volume than CSTR

14 | P a g e

SUMMARY

In this section, various configurations and modifications of the base reactor types were discussed.

Clearly, it is possible to design a reactor system to achieve conversion through the use of the design

balances and numerical simulations. However, all these balances have not as yet integrated a critical

aspect of reaction engineering: the heat balance. In fact, temperature control is so important in reactor

design that the majority of reactor design focusses on temperature control. An engineer’s rule of thumb

is that for a 10 degree rise in temperature, the reaction rate may double. Adiabatic reactor design is

therefore a crucial aspect of reaction engineering.

15 | P a g e

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