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Chemical Reaction Engineering: Reactor Design
Chemical Reaction Engineering: Reactor Design
Reactor Design
Jayant M. Modak
Department of Chemical Engineering
Indian Institute of Science, Bangalore
Chemical Reactor Design
Ø Objectives
q Technological
n Maximum possible product in minimum time
n Desired quantity in minimum time
n Maximum possible product in desired time
q Economic
n Maximize profit
Chemical Reactor Design
Ø Constraints
q Market
n Raw materials availability – quality and quantity
n Demand for the product
q Society/Legislative
n Safety
n Pollution control
q Technological
n Thermodynamics
n Stoichiometry
n Kinetics
Chemical Reactor Design - Decisions
∂C j∂ ∂C j∂
+ ( Flux j ) = R j + ( uC j + J j ) = R j
∂t ∂z ∂t ∂z
∂⎛ ⎞ ∂⎛ ⎞
⎜ ∑ M jC j ⎟ + ⎜ u ∑ M jC j + ∑ M j J j ⎟ = ∑ M j R j
∂t ⎝ j ⎠ ∂z ⎝ j j ⎠ j
∂ρ f∂
+ ( uρ f ) = 0
∂t ∂x
∂ 1 ∂⎛ ⎞
(CTU ) + ⎜ FT H + A∑ H j J j ⎟ = Q
∂t A ∂z ⎝ j ⎠
∂ ∂ ⎛ ⎞ ∂C j ⎛ ⎞ ∂T
(CTU ) = (CT H − P ) = ⎜ ∑ H j ⎟ + ⎜ ∑ C jCPj ⎟
∂t ∂t ⎝ j ⎠ ∂t ⎝ j ⎠ ∂t
∂ ⎛ ⎞ ∂F j ⎛ ⎞ ∂T
( FT H ) = ⎜ ∑ H j ⎟ + ⎜ ∑ FjCPj ⎟
∂z ⎝ j ⎠ ∂z ⎝ j ⎠ ∂z
∂⎛ ⎞ ⎛ ⎞ ∂J j ⎛ ⎞ ∂H j
⎜ ∑ H jJ j ⎟ = ⎜ ∑ H j ⎟ + ⎜∑J j ⎟
∂z ⎝ j ⎠ ⎝ j ⎠ ∂z ⎝ j ⎠ ∂z
⎛ ⎞ ⎛ ∂C j 1 ⎡ ∂F j ∂J j ⎤ ⎞ ⎛ ⎞
⎜∑H j ⎟⎜ + ⎢ +A ⎥ ⎟ = ⎜ ∑ H j R j ⎟ = ∑ ΔH i ri
⎝ j ⎠ ⎝ ∂t A ⎣ ∂z ∂z ⎦ ⎠ ⎝ j ⎠ i
⎛ ⎞ ⎛ ∂T ∂T ⎞
⎜ ∑ C jCPj ⎟ ⎜ +u ⎟
⎝ j ⎠ ⎝ ∂t ∂u ⎠
4
Q = U (Tr − T )
dt
⎛ ⎞ ⎛ ∂T ∂T ⎞ 4
⎜ ∑ C jCPj ⎟ ⎜ + u ⎟ + ∑ ΔH i ri = U (Tr − T )
⎝ j ⎠ ⎝ ∂t ∂u ⎠ i dt
dN j
= Fj 0 − F je + R j
dt
⎛ ⎞ dT
⎜ ∑ N jCPj ⎟ = ∑ F j 0 ( H j 0 − H je ) + V ∑ ( − ΔH i ) ri + AKU (Tr − T )
⎝ j ⎠ dt j i
⎛ ⎞ ⎛ ∂T ∂T ∂ 2T ⎞ 4
⎜ ∑ C jCPj ⎟ ⎜ + us − λe 2 ⎟ + qh = U (Tr − T )
⎝ j ⎠ ⎝ ∂t ∂z ∂z ⎠ dt
1 ∂ ⎛ ∂Y ⎞ ( Dej,r , C j )
⎜ rX ⎟ ( X ,Y ) =
r ∂⎝ ∂r ⎠ (λe,r , T )
Psuedohomogenous model
qmj = R j
qh = ∑ ΔH i ri
i
qmj = − K g (C j − C js )gngAp = − K g av (C j − C js )
3
av = (1 − ε B )
R
qh = h f av (T − Ts )
K g av (C j − C js ) = − R j (C js , Ts )
h f av (T − Ts ) = ∑ ΔH i ri
i
⎛
1 ∂ 2 ' ∂C '
⎞
⎟⎟ = − R j (C j , T )
j ' ' '
⎜⎜ r Dej
r ∂r ⎝
2
∂r ⎠
1 ∂ 2 ' ⎛ ∂T '
⎞
⎜
r 2 ∂r ⎜⎝
r λe ⎟
∂r ⎟⎠ i
= ∑ ii
Δ H r '
∂C 'j
qmj = − Dej' av = η R j ( C j )
∂r r=R
qh = ∑ηi ( −ΔH i ) ri
i
2.0
1.5 Adiabatic
Isothermal
1.0
0.5
Concentration
0.0
0 10 20 30 40
2 350
Concentration
1 temperature
325
0 300
0.0 0.5 1.0 1.5 2.0 2.5 3.0 3.5 4.0
Time (min)
320
300
2.0
1.5
1.0
0.5
0.0
0.0 0.2 0.4 0.6 0.8 1.0 1.2 1.4 1.6 1.8 2.0
Residence time
Non-isothermal reactors - rate
8 r1
6
1/rate
0
0.0 0.5 1.0 1.5 2.0
C10-C1
1.0
Isothermal
0.8
0.6 Adiabatic
Xeq
0.4
0.2
0.0
300 320 340 360 380 400
T
0.8
0.6 Adiabatic
Isothermal
Xeq
0.4
0.2
0.0
300 320 340 360 380 400
T
1
Rate
0.1
0.01 100
0.0 0.2 0.4 0.6 0.8 1.0
conversion
10
1/rate
1
0.1
0.01
0.0 0.2 0.4 0.6 0.8 1.0
conversion
Optimal temperature
500
0.9 450
0.8 400
0.7 350
0.6 300
Extent
0.5 250
0.4 200
0.3 150
0.2 100
0.1 50
0
450 500 550 600 650 700
Temperature K
dF j π d t2
mass = Rj
dz 4
dT 1 ⎡ π d t2 ⎤
energy =
dz ∑ F jC pj
⎢ q( z ) π d t +
4 i
∑ − ( ΔH i )ri ⎥
⎣ ⎦
j
dp ⎡ 2 f ξ ⎤ du
momentum − = ⎢ + ρ
⎥ f u 2
+ ρ u
dz ⎣ d t π rb i ⎦
f
dz
⎡ RT ∑ F j ⎤
F' 1 ⎢ ⎥
u= = j
A A⎢ p ⎥
⎢⎣ ⎥⎦
Simulation of ethane reactor
Hydrogenation of oil
r1 − r4 ∝ C , r5 − r6 ∝ CH 2
1/ 2
H2
dC j
mass = Rj j = B, R1 , R2 , M
dt
( ) (
−k Lav CH 2 , g − CH 2 ,s = RH 2 C j , CH 2 ,s )
dCH 2 ,b
dt
( ) (
= k L a v C H 2 , g − C H 2 ,b − k S a S C H 2 ,b − C H 2 , s )
( )
0 = k S aS CH 2 ,b − CH 2 ,s + RH 2
1 1 1
= +
k L av k L av k S a S
Stirred tank batch reactor
Ø Desired conversion –
batch time
Ø Desired production rate
and batch time –
volume
Ø Based on volume –
internal design
Ø Cooling load
−Q = V ∑( −ΔHi )ri = AKU (T − Tr )
i
Ammonia synthesis
1.0 1.0
T = 473 K
0.9
P = 300 atm
(A) 0.9 (B)
523
0.8 0.8
Ammonia Mol fraction
dC j
mass us = η R j (C j ,T )
dz
dT 4U
energy ρ f us c p = (Tr − T ) + η ( −ΔH ) r
dz dt
1 d ⎛ 2 dCi' ⎞
= − i( i )
' '
2 ⎜ r Die ⎟ R C , T
r dr ⎝ dr ⎠
catalyst
1 d ⎛ 2 dT ' ⎞
2 ⎜ r λe ⎟ = ΔH r
r dr ⎝ dr ⎠
800
temperature
0.4 H2 780
0.3 NH3 760
0.2 740
720
0.1
700
0.0
0 1 2 3 4 5 680
0 1 2 3 4 5
Length (m) Length (m)
120
100 rate at bulk conditions
observed rate
80
60
rate
40
20
0
0 1 2 3 4 5
Length (m)
0.9 450
0.8 400
0.7 350
0.6 300
Extent
0.5 250
0.4 200
0.3 150
0.2 100
0.1 50
0
450 500 550 600 650 700
Temperature K
1.0
r=0
r/ T=0
0.8 Reactor 1
Reactor 2
Conversion
Reactor 3
0.6
0.4
0.2
0.0
400 500 600 700 800 900
Temperature
300 1000
Ttop-T1L
Ttop-Tfeed
250 900
473
491
200 513 800
523
Tfeed K
150 578 700
623
ΔΤ
100 600
50 500
0 400
400 500 600 700 800 900 1000 400 500 600 700 800 900 1000
Ttop Ttop K
800
750
0.8
700 0.7 r=0
Conversion
Conversion
0.5
600 0.4
reactor
0.3
550 heat exchanger 0.2
500 0.1
0.0
0 1 2 3 4 5 6 600 650 700 750 800 850 900
Length Temperature
GAS ENTRANCE
GAS -LIQUID
SELF INDUCING DISPERSION
IMPELLER DISPERSING
IMPELLER
SUSPENDING
IMPELLER
Ø High
gas flow rates – ammonia synthesis,
styrene from ethylbenzene, flue gas
treatments
Temperature
0.20
0.15 Flue gas
Process
0.10
0.05
0.00
0 1 2 3 4 5 6
Length
840
800
Temperature
760 Flue gas
Process
720
680
640
0 1 2 3 4 5 6
Length
0.020 800
0.012 0.012
0.015 0.015
0.016 0.016
0.015
partial pressure
0.0175 0.0175
temperature
0.0176 700 0.0176
0.0181 0.0181
0.010
0.005 600
0.020
Partial pressure
0.016 Sensitive
0.012
0.008
Insensitive
0.004
q > p2 / 4
λ 1,2 = α ± β i
α>0
p=tr (A)
q < p /4
2
1.0
1.2
1.0
0.8 0.8
0.6
0.6 0.4
0.2
0.0
Y
0.4 -0.2
Y
-0.4
-0.6
0.2
-0.8
-1.0
0.0 -1.2
-1.2-1.0-0.8-0.6-0.4-0.2 0.0 0.2 0.4 0.6 0.8 1.0 1.2
0.0 0.2 0.4 0.6 0.8 1.0
X
X
2
T /4-D=0
D=determinant(A)
Unstable
Stable focus
focus
Stable Unstable
node node
0
T=trace(A)
D=determinant(A)
Unstable
Stable focus
focus
0
T=trace(A)
45 0.10
40
0.08
35
30 0.06
alpha
beta
25 0.04
20
0.02
15
10 0.00
-50 0 50 100 150 200 250 300 350 -50 0 50 100 150 200 250 300 350
Time Time
0.10
0.08
0.06
beta
0.04
0.02
0.00
10 20 30 40 50
alpha
D=determinant(A)
Unstable focus Stable
node
Stable
focus
Unstable
focus
Unstable
node
350 3.0
300
2.5
250
2.0
200
1.5
alpha
150
beta
100 1.0
50
0.5
0
-50 0.0
-50 0 50100150200250300350400450500550600650700750 -50 0 50 100 150 200 250 300 350
Time Time
10
3.0 8 linearized process
2.5 6 real process
4
2.0
2
1.5 0
beta
beta
-2
1.0
-4
0.5 -6
0.0 -8
-10
-10 0 10 20 30 0 2 4 6 8 10 12 14 16 18 20
alpha alpha
D=determinant(A)
Unstable
Stable focus
focus
0
T=trace(A)
2.1
0.80
2.0
0.75
1.9
0.70
1.8
0.65
alpha
beta
0.60 1.7
0.55 1.6
0.50 1.5
0.45 1.4
-50 0 50 100 150 200 250 300 350 -50 0 50 100 150 200 250 300 350
Time Time
2.1
2.0 0.3
1.9
0.2
1.8
Δ alpha
beta
1.7
0.1
1.6
1.5 0.0
1.4
0.45 0.50 0.55 0.60 0.65 0.70 0.75 0.80 -2 0 2 4 6 8 10
alpha alpha
D=determinant(A)
Unstable
Stable focus
focus
0
T=trace(A)
0.65 2.5
2.4
0.60
2.3
0.55
2.2
alpha
beta
0.50 2.1
0.45 2.0
1.9
0.40
1.8
-50 0 50 100 150 200 250 300 350 -50 0 50 100 150 200 250 300 350
Time Time
2.5
2.4
2.3
2.2
beta
2.1
2.0
1.9
1.8
0.40 0.45 0.50 0.55 0.60 0.65
alpha
D=determinant(A)
Unstable
Stable focus
focus
0
T=trace(A)
1.6 1.5
1.4
1.4
1.3
1.2 1.2
1.1
alpha
beta
1.0
1.0
0.8 0.9
0.8
0.6 0.7
-50 0 50 100 150 200 250 300 350 -50 0 50 100 150 200 250 300 350
Time Time
1.5
1.4
1.3
1.2
1.1
beta
1.0
0.9
0.8
0.7
0.6 0.8 1.0 1.2 1.4 1.6
alpha
40
20
0
0 1 2 3 4 5 6 7
θ
temperature
conversion
0.6 6 – 8.68×10-3
0.4957 –1.67×10-2
0.4 4 7.05×10-3
conversion 3.4
0.2 temperature 2 0.7628 –1.74×10-2
5.2318 –1.66×10-2
0.0 0
0 40 80 120 160 200
residence time
14
12
10
Temperature
0
0.0 0.2 0.4 0.6 0.8 1.0
Conversion
Ø Bioreactor
performance: interactive relation
between biosystem and physical environment
q Biotic phase: complex machinary inside cell and
its regulation by external environment
q Abiotic phase: multiphase system with complex
interactions of mass, momentum and energy
leading to environmental gradients in space and
time
METHANOGENESIS Homoacetogenic B.
72 Acetoclastic B. Hydrogenophilic B. 28
CH4 + CO2 CH +H O
4 Science
2
Indian Institute of
CFD modeling of anaerobic bioreactor
Biogas out
φ 0.15
1 Gas
φ 0.15 1.2 Leafy biomass Treated water out
Waste water in
1.4 water
y
x
6
Indian Institute of Science
Results & Discussion
Vector plot for liquid velocity (m/s) Contour plot for liquid velocity (m/s)
(with Packed bed) (with Packed bed)
Ø Variance
∞
( )
2
σ = ∫ t − t E (t )dt
2
Ø Skewness
∞
( )
2
s = ∫ t − t E (t )dt σ
3 3/ 2
0.20 1.0
0.8
0.15
0.6
E(t)
F(t)
0.10
0.4
0.05
0.2
0.00 0.0
0 2 4 6 8 10 12 14 0 2 4 6 8 10 12 14
t t
0.20 0.8
0.15 0.6
t E(t)
I(t)
0.10
0.4
0.05
0.2
0.00
0 2 4 6 8 10 12 14 0.0
0 2 4 6 8 10 12 14
t
t
F (t ) = Ce (t ) C0
E (t ) = δ (t − τ ), F (t ) = H (t − τ )
0.4
0.2
0.0
0 2 4 6 8 10
k τ C0
∞
Cs = ∫ C (t ) E (t )dt
0
dCs
= C (t ) E (t ) Cs (0) = 0
dt
z dC dC dz 2 dc
t= t ( 0, ∞ ) ≡ z ( 0,1) = = (1 − z )
z −1 dt dz dt dz
dC R (C )
=
dz (1 − z )2
dCs E ( z 1 − z )
= C
(1 − z )
2
dz
dC E (λ )
= − R(C ) − (C10 − C ) C (λ = 0) = C10
dλ 1 − F (λ )
0.6
C/C0
0.2
0.4
0.2
0.0 0.0
1 10 100 1000
0.01 0.1 1 10 100 1000
k τ C0
Concentration
0.4 CB
CA (r=100µm)
0.6
0.3
CAe
CB
0.2 0.4
0.1
maximum mixedness
segregated flow
0.2
0.0 0.0
1 10 100 1000 10000
r(µ m) 0 2 4 6 8 10
θ
N N t n−1 ⎛ nt ⎞ 1
E (t ) = exp ⎜ ⎟ σ2 =
( N − 1)!τ N ⎝τ ⎠ N
1 ⎡ 1 ⎤
σ = ⎢1 − (1 − e − Pe )⎥
2
Pe ⎣ Pe ⎦
7
1.4 10
6
1.2
1 5 500 dispersion model
1.0 1 4 2
3 4
0.8 2 4
E(t)
E(t)
3
0.6
2
0.4 40
0 5
1
0.2
0
0.0 0.0 0.5 1.0 1.5 2.0
0 2
t
t
0.4
0.2
0.0
0.0 0.2 0.4 0.6 0.8 1.0
z
0.8 0.8
ConversionA
1 CSTR
0.6 0.6 2 CSTR
YieldB
1 CSTR
0.4 2 CSTR 0.4
0.2 0.2
0.0 0.0
0.0 0.2 0.4 0.6 0.8 1.0 0.0 0.2 0.4 0.6 0.8 1.0
ρ ρ
0
0.9
0.8
0.7
0.1
0
0.6
'
0.5
α
0.4 0.1
0 .1
0.3
1
0
0.2
1
0.1
0.1
110 0
10
100
0 100
0.1 101 0
300 310 320 330 340 350 360 370 380 390 400
Temperature