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Mahesh Bule

Levenspiel’s four fundamental

questions

• In approaching the design of a reactor system the engineer has to

answer a number of important priliminary questions before

embarking on his detailed calculations. These questions are as

follows:

1. Do I have the right reactor type in mind: should it be plug flow,

mixed flow, recycle, multistage or what?

2. What temperature progression should I aim for: constant, rising,

falling etc. and should that require heat exchange, may be

multistage?

3. For a catalytic reaction what size of particle should be used? This

tells what type of reactor should be used: packed bed, fluidized

etc?

4. Does the catalyst deactivate and if so, does it deactivate rapidly or

slowly?

Platform to simulate and optimize the

enzyme reactor operation

BR – Batch reactor,

BRP – Batch reactor with intermittent addition of enzyme

SBR – Semi-batch reactor,

MACR – mechanically agitated continuous reactor,

FXBR – Fixed bed batch reactor

Reactor Types

• Ideal

– PFR

– CSTR

• Real

– Unique design geometries and therefore RTD

– Multiphase

– Various regimes of momentum, mass and heat

transfer

Reactor Cost

• Reactor is

– PFR

• Pressure vessel

– CSTR

• Storage tank with mixer

• Pressure vessel

– Hydrostatic head gives the pressure to design for

Reactor Cost

• PFR

– Reactor Volume (various L and D) from reactor kinetics

– hoop-stress formula for wall thickness:

PR

t tc

– SE 0.6 P

• P= design pressure difference between inside and outside of

vessel, psig

• R= inside radius of steel vessel, in.

• S= maximum allowable stress for the steel.

• E= joint efficiency (≈0.9)

• tc=corrosion allowance = 0.125 in.

Reactor Cost

• Pressure Vessel

– Material of Construction gives ρmetal

– Mass of vessel = ρmetal (VC+2VHead)

• Vc = πDL

• VHead – from tables that are based upon D

Reactors in Process Simulators

• Stoichiometric Model

– Specify reactant conversion and extents of

reaction for one or more reactions

• Two Models for multiple phases in chemical

equilibrium

• Kinetic model for a CSTR

Used in early stages of design

• Kinetic model for a PFR

• Custom-made models (UDF)

Mass Balance on Reactive System

• In - out + gen - cons = accumulation

FA0 FA

Rate of flow in Rate of flow out

System

GA

Rate of

generation/

consumption

dN A

FA0 FA G A

dt

• NA is the mass of “A” inside the system.

• The reaction term can be written in more familiar

terms,

GA = rA V

• V is volume of the system.

• Note that the units for this relation are consistent:

mass mass

volume

time volume time

• If GA (and hence rA) varies with position in the

system volume, we can take this into account by

evaluating this term at several locations. Then

DGA1 = rA1 DV1,

• Summing the reactions over the entire volume

yields:

k k

G A DG Ai rAi DVi

i 1 i 1

and increase their number)

• DV 0 which gives

V

GA rA dV

Generalized Design Equation for

Reactors

V

dN A

FA0 FA rA dV

dt

Types of Reactors

• Batch

– No flow of material in or out of reactor

– Changes with time

• Fed- Batch

– Either an inflow or an outflow of material but not both

– Changes with time

• Continuous

– Flow in and out of reactor

– Continuous Stirred Tank Reactor (CSTR)

– Plug Flow Reactor (PFR)

– Steady State Operation

Batch Reactor

• Generalized Design Equation for

Reactors V

dN A

FA 0 FA rA dV

dt

• No flow into or out of the reactor,

then, FA = FA0 = 0

dN A V

rA dV

dt

• Good mixing, constant volume

dN A d N A V dC A

rAV or rA

dt dt dt

Enzyme Batch Reactor

(constant volume, well mixed)

dS vmax S

r

dt K M S

• integrate from t = 0 to t = t, we obtain

Kmln (S0/S) + (S0 -S) = vmax t

development due to their ease of operation and

analysis

Batch Enzyme Reactor Determination of

M-M kinetic

Linear form becomes parameters

(S0 – S) t

= - KM + Vmax

ln(S0/S) ln(S0/S)

(S0 – S)

ln(S0/S)

Vmax

t

- KM

ln(S0/S)

Fed Batch Reactor

• Reactor Design Equation

V dN A

FA0 FA rA dV

dt

• No outflow FA = 0

• Good Mixing rA dV term

out of the integral

dN A d C A V

FA0 rA V

dt dt

Fed Batch Continued

• Convert the mass (NA) to concentration. Applying

integration by parts yields

dC A dV

FA0 rAV V CA

dt dt

• Since dV

FA0

dt

• Then

dC A

FA0 rAV V C A FA0

dt

• Rearranging

dC A FA0 C A FA0

rA

dt V V

Fed Batch Continued

• Or

dC A FA0

1 C A rA

dt V

for bioreactors with cells.

Assumptions for a fed batch reactor

include

1. Only a feed in

64%

2. Either a feed in or a

removal stream

3. Steady state 29%

4. 2 and 3

7%

5. All of the above 0% 0%

e

e

in

3

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at

a.

d

d

st

an

ab

e

or

fe

dy

he

in

a

ea

ft

y

d

nl

St

e

o

fe

O

ll

A

era

th

Ei

Continuous Stirred Tank Reactor

• FA = v CA and FA0 = v CA0

• v = volumetric flow rate (volume/time)

CSTR - continued

• General Reactor Design Equation

V dN A

FA0 FA rA dV

dt

dN A

0

• Assume Steady State dt

V

• Well Mixed rA dV VrA

FA0 FA

• So FA0 FA VrA 0 or V

rA

CSTR for Enzymes

(Enzyme remains inside)

• Input - output + generation - consump = accumulation

dS

FS0 FS rV v

dt

• F - flow rate l/hr

• S - substrate conc.

• V- reactor volume

• r - reaction rate

• at Steady State dS/dt = 0

CSTR - enzymes

rV = F(S0 - S)

and

vmax S

r

KM S

Introducing space-time θ ( = V/F) and r in above equation we get

VmaxS

S0 =S + θ

KM + S

Continuous Stirred Tank Enzyme Reactor at steady-state

Linear form becomes

Sθ

CS = - KM + Vmax (42)

(S0 – S)

S

Determination of

M-M kinetic

parameters

Vmax

Sθ

- KM

(S0-S)

Plug Flow Reactor (PFR)

• Tubular Reactor

• Pipe through which fluid flows and reacts.

• Poor mixing

• Difficult to control temperature variations.

• An advantage is the simplicity of construction.

PFR Design Equation for Product

formation

• Design Equation V dN A

FA0 FA rA dV

dt

• Examine a small volume element (DV) with length

Dy and the same radius as the entire pipe.

Flow of

Flow of

A out of

A into

Element

Element

• If the element is small, then spatial variations in rA

are negligible, and Assumption of “good

V mixing” applies only to

element

• If volume element is very small, then assume steady

state with no changes in the concentration of A.

dN A

0

dt

• Simplify design equation to:

FA y FA y Dy rADV 0

• rA is a function of position y, down the length of the

pipe and reactant concentration

• The volume of an element is the product of the

length and cross-sectional area,

DV = A Dy

• Design Equation becomes:

FA y Dy FA y

ArA

Dy

• take the limit where the size of a volume

element becomes infinitesimally small

dFA

lim ArA

Dy 0 dy

• or because Dy A = V,

dFA

rA

dV

• This is the Design Equation for a PFR

• Bioapplications - Sometimes hollow fiber

reactor analysis is simplified to a PFR

Plug-flow Enzyme Reactor at steady-state

F F F F

S0 S S+dS Sf

dV

Mass balance for the substrate over dV:

FS = F(S + dS) + (-rS) dV

S for concentration of the substrate

dV for small volume of the reacting mixture

(-rS) for substrate utilization rate in dV

Plug-flow Enzyme Reactor at steady-state

F F F F

S0 S S+dS Sf

dV

Introducing space-time θ ( = V/F), we get

- dS / dθ = -rS

S for concentration of the substrate

dV for small volume of the reacting mixture

(-rS) for substrate utilization rate in dV

Plug-flow Enzyme Reactor at steady-state

Substituting (-rS) for the simple enzyme reaction in, we get

dS VmaxS

- =

dθ KM + S

Rearranging above equation we get

S θ

S0

∫( -

KM + S

S ) ∫ dS =

0

Vmax dθ

()

KM ln

S0

S

+ (CS0 – CS) = Vmax θ

Plug flow enzyme reactor Determination of

M-M kinetic

Linear form becomes parameters

(S0 – S) θ

= - KM + Vmax

ln(S0/S) ln(S0/S)

(S0 – S)

ln(S0/S)

Vmax

θ

- KM

ln(S0/S)

Immobilized enzyme reactor (example)

Advantages of immobilized enzymes:

- Easy separation from reaction mixture, providing the ability to control reaction

times and minimize the enzymes lost in the product

- Re-use of enzymes for many reaction cycles, lowering the total production

cost of enzyme mediated reactions

Disadvantages of immobilized enzymes:

- Problem in diffusional mass transfer

- Enzyme leakage into solution

- Reduced enzyme activity and stability

- Lack of controls on micro environmental conditions

Methods of immobilization

1) Entrapment Immobilization

2) Surface Immobilization

3) Cross-linking

1) Entrapment Immobilization

It is the physical enclosure of enzymes in a small space.

- Matrix entrapment (matrices used are polysaccharides, proteins,

polymeric materials, activated carbon, porous ceramic and so on)

- Membrane entrapment (microcapsulation or trapped between thin, semi-

permeable membranes)

1) Entrapment Immobilization

Disadvantages are

- substrate need to diffuse in to access enzyme and

product need to diffuse out

- reduced enzyme activity and enzyme stability owing to the lack of control of

micro environmental conditions

2) Surface Immobilization

- Physical adsorption (Carriers are silica, carbon nanotube,

cellulose, and so on; easily desorbed; simple and cheap;

enzyme activity unaffected )

- Ionic binding (Carriers are polysaccharides and synthetic

polymers having ion-exchange centers)

- Covalent binding (Carriers are polymers containing amino,

carboxyl, hydroxyl, or phenolic groups; loss of enzyme activity;

strong binding of enzymes)

Methods of immobilization

3) Cross linking

is to cross link enzyme molecules with each other using agents such

as glutaraldehyde.

Comparison between the methods

Characteristics Adsorption Covalent Entrapment Membrane

coupling confinement

Preparation Simple Difficult Difficult Simple

Cost Low High Moderate High

Binding force Variable Strong Weak Strong

Enzyme leakage Yes No Yes No

Applicability Wide Selective Wide Very wide

Running problems High Low High High

Matrix effects Yes Yes Yes No

barriers

Immobilized enzyme reactor (example)

Recycle packed column reactor

at high fluid velocities

Immobilized enzyme reactor (example)

Fluidized bed reactor

- A high viscosity substrate solution

continuous reaction system

destruction and decomposition of

immobilized enzymes

Immobilized enzyme reactor (example)

decompose upon physical stirring.

tank reactor

- The batch system is generally suitable for

the production of rather small amounts of

chemicals.

Effect of mass-transfer resistance in immobilized

enzyme systems:

- due to the large particle size of the immobilized enzymes

- due to the inclusion of enzymes in polymeric matrix

Effect of mass-transfer resistance in immobilized

enzyme systems:

- External mass transfer resistance (during transfer of substrate

from the bulk liquid to the relatively unmixed liquid film

surrounding the immobilized enzyme and during diffusion

through the relatively unmixed liquid film)

- Intra-particle mass transfer resistance (during diffusion from

the surface of the particle to the active site of the enzyme in an

inert support)

External mass-transfer resistance:

Assumption:

CSsSs

- Enzymes are evenly distributed on the

CSbSb

surface of a nonporous support material.

- All enzyme molecules are equally

active.

- Substrate diffuses through a thin liquid

film surrounding the support surface to

reach the reactive surface.

- The process of immobilization has not

altered the enzyme structure and the M-

M kinetic parameters (rmax, KM) are

unaltered. Enzyme

Liquid Liquid

Film Thickness, L

film thickness, L

External mass-transfer resistance:

Diffusional mass transfer across the liquid film:

CSsSs

CSbSb

JS = kL (CSb – CSs)

coefficient (cm/s)

solution (mol/cm3)

immobilized enzyme surface (mol/cm3)

Enzyme

Liquid Liquid

Film Thickness, L

film thickness, L

External mass-transfer resistance:

At steady state, the reaction rate is equal to the

mass-transfer rate: CSsSs

CSbSb

Vmax CSs

JS = kL (CSb – CSs) =

KM + CSs

external surface area (e.g. mol/cm2.s)

mol/cm3)

Enzyme

Liquid Liquid

Film Thickness, L

film thickness, L

External mass-transfer resistance:

Vmax CSs

JS = kL (CSb – CSs) =

KM + CSs

1 - C’Ss β C’Ss

=

NDa 1 + β C’Ss

where

C’Ss = CSs / CSb

Damköhler number (NDa)

NDa = =

Maximum rate of diffusion kL CSb

mechanism

rp = JS = kL (CSb – CSs)

mechanism

Vmax CSs

rp =

KM + CSs

Effectiveness factor (η)

η=

rate if not slowed by diffusion

KM + CSs 1 + β C’Ss

η= =

rmax CSb β

KM + CSb 1+β

Internal mass transfer resistance:

Assumption:

- Enzyme are uniformly distributed in

spherical support particle.

- Substrate diffuses through the

tortuous pathway among pores to

reach the enzyme

- Substrate reacts with enzyme on the CSs

pore surface

-Diffusion and reaction are

simultaneous CSr2

Diffusion effects in enzymes immobilized in a

porous matrix:

Under internal diffusion limitations, the rate per unit volume is

expressed in terms of the effectiveness factor as follows:

Vmax’ CSs

rS = η

KM + CSs

KM M-M constant

η effectiveness factor

Diffusion effects in enzymes immobilized in a

porous matrix:

Definition of the effectiveness factor η

η=

reaction rate without diffusion limitation

Diffusion effects in enzymes immobilized in a

porous matrix:

β

η

order Thiele’s modulus (φ) for a spherical porous immobilized particle for

various values of β, where β is the substrate concentration at the surface

divided by M-M constant.

Diffusion effects in enzymes immobilized in a

porous matrix:

Relationship of

effectiveness factor (η)

with the size of

immobilized enzyme

particle and enzyme

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