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Attribution Non-Commercial (BY-NC)

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You are on page 1of 52

Industrial Flow Modeling Group National Chemical Laboratory Pune 411008 Email: vvranade@ifmg.ncl.res.in

OUTLINE

Applications/ flow regimes Experiments

Inter-phase momentum exchange/ capillary terms Estimation of fraction of liquid suspended in gas phase

Reaction kinetics/ other sub-models Influence of reactor scale

Concluding Remarks

CFD Modeling of Trickle Bed Reactors

Hydro-de-sulfurization Hydro-cracking/ hydro-treating Hydrogenation/ oxidation Waste water treatment

Key Characteristics

Close to plug flow/ Low liquid hold-up Suitable for slow reactions Poor heat transfer/ possibility of mal-distribution Difficult scale-up

CFD Modeling of Trickle Bed Reactors

Liquid Gas

Characterization of Packed Bed Wetting of Solid Surface by Liquid , P, L, , RTD Mal-distribution, Channeling & Mixing Flow Regimes & Global Flow Characteristics

FLOW REGIMES

EXPERIMENTS AT NCL

Pressure Indicator

101

Hydrodynamics

Pressure Drop Liquid Hold-up

Data Acquisition

Conductivity Probes

Residence Time Distribution

Uniform Non-uniform

From Compressor

Pump

Liquid Tank

Experimental Parameters

Bed Diameter: Particle Diameter: Liquid Velocity: Gas Velocity: Tracer : 0.1 & 0.2 m 3 & 6 mm < 24 mm/ s < 0.50 m/ s NaCl

35 30

Pressure gradient, KPa/m

Trickle flow regime

Pulse flow regime

25 20 15 10 5 0 0

30

2 1.8 1.6 1.4 1.2 1 0.8 0.6 0.4 0.2 0 0 5 10 15 20 25 Liquid Velocity VL, (Kg/m2s)

2 L= ? Trickle Flow 1 3 L L Spray Flow

1. Szady and Sundersan (1991) 2. Rao et. al (1983) 3. Specchia and Baldi (1977)

Bed diameter/ length: overall Intermediate scale: Gaussian distribution Smaller than particle diameter: Bi-modal distribution

Approach Used:

Experimentally measured or estimated radial variation of axially averaged bed porosity Specify porosity by drawing a sample assuming Gaussian distribution with specified variance

CFD Modeling of Trickle Bed Reactors

(r ) = B + (1 B )J o (ar * )e br 12.98 for 2.61 D/d P 13.0 a = 8.243 (D/d P 3.156 ) a = 7.383 2.932 for 13.0 D/d P (D/d P 9.864 )

CFD Modeling of Trickle Bed Reactors

Three data sets from literature

0.8 0.7 0.6 0.5

Szady and Sundersan (1991) Rao et.al. (1983) Spacchia and Baldi (1977)

Our experiments

0.7 0.6 0.5

D=0.194m, dp=3mm D=0.194m, dp=6mm

Porosity

0 0.2 0.4 0.6 0.8 1

Porosity

Dimensionless Radius

Dimensionless Radius

0.56

r/R

0.70

CFD Modeling of Trickle Bed Reactors

K K + K KU K = 0 t

( K KU K ) + ( K K U KU K ) = K P + t ( K U ) + K K g + FK , R (U k U R )

FGL E (1 ) 2 = G 1 2 2G G d p L (1 G )

0.667

E 2 P (U G U L )(1 G ) L + Gd p (1 G )

0.667

0.333

FGS

E (1 ) 2 = G 1 2 2G G d p

S (1 G )

E U (1 G ) S + 2 P G Gd p (1 G )

0.333

E1 s 2 E2 PU G S FLS = L 2 2 + d Ld p L p

1 1 PG PL = 2 d d 2 1

1 PG PL = 2 1 G

0.333

0.5416 G F d P L

PG PL 2 5.416 s = z z 3 d p 1 G

2 / 3

1 1 G

G s s z + (1 )2 z G

G F L

F G L = 1 + 88.1 G L for

G < 0.025 L

PG PL = (1 f ) Pc

Scalar Transport

K K Ci + K KU K Ci = ( K K Di.mCi ) + Si t

CFD Modeling of Trickle Bed Reactors

SIMULATED RESULTS

Distributions within the bed

45 40 35

No n-prewetted B ed

P rewetted B ed

35 30 25 20 1 5 1 0 5

No n-prewetted B ed P rewetted B ed

Pre-wetted

Un-wetted

SIMULATED RESULTS

SIMULATED RESULTS

GAS-LIQUID FLOW IN TBR Estimation of Frictional Pressure Drop & Fraction of Liquid Supported by Gas

Solid

P P = f ( LL g ) L GL L GL Q L L

Liquid Gas

Pf L = P P g1 g2 L 2 L 1 g1 g 2

L = P P L 2 L 1 L (g 1 g 2 )

SIMULATED RESULTS

14

Pressure Gradient KPa/m

12 10 8 6

Saez and Corbonell (1985)-Exp. data Szady and Sundersan (1991)-Increase in liquid Szady and Sundersan (1991)-decrease in liquid CFD Simulations w ithout Capillary Force CFD Simulations

0.60

Holub et. al. (1993) -Experimental data Szady and Sundersan (1991)-Exp. Data CFD Results Supported Liquid Saturation

0.50

L

4 2 0 0.00

0.40

0.30

0.20

0.40

0.60

-1 2

0.80

1.00

0.20

0.10

0.00 0.00

0.20

1.00

SIMULATED RESULTS

50

Pressure Drop, (KPa/m)

40 30 20

0.5

L

Gas Flow Rate, (Kg/m 2s)

0.4

Liquid Saturation- CFD Results Supported Liquid Saturation Liquid Saturation- Exp. Data

0.3

0.2

0.1

Operating conditions: VL=2.8x10-3 m/s, dp=3mm, D/dp=30, Std. Dev.=5%, E1=500, E2=3

SIMULATED RESULTS

200 Pressure Drop, (KPa/m) 160 120 80

L

0.2

40

Liquid Saturation and

0.16

Liquid Saturation- CFD Results Supported Liquid Saturation Liquid Saturation Exp. Data

0.12

0.08

0.04

0 0 2 4 6 8

0.12 0.1 0.08 E(t), sec

-1

1 2 1 2 2

0.06 0.04

Operating conditions: VL=2.06x10-3m/s VG=0.22m/s, D/dp =18, dp=6mm, Std. Dev.=5%, E1=180, E2=1.75

Hydro-desulfurisation (HDS)

Ar S + 2H2 Ar + H2S

rHDS =

0 56 6 k c L ,.H 2 c 1 .,S L

1 + K Ad c L ,H 2 S

Mono Ar + 3H2 Napthenes Di Ar + 2H2 Mono Ar Tri Ar + H2 Di Ar

rPoly = k Poly C Poly + k _ Poly C Di

SIMPLIFICATIONS/ ASSUMPTIONS

Pressure drop is insignificant compared to the operating pressure Trickle bed reactor is operated isothermally (efficient heat transfer) Ideal gas law is applicable Liquid phase reactants are non-volatile (negligible vapor pressure) Gas-liquid mass transfer is the limiting resistance. The catalyst particles are completely wetted

CFD Modeling of Trickle Bed Reactors

MODEL EQUATIONS

Mass Balance of Species i

k k Ck , i t + ( k kU k Ck ., i ) = ( k k Di , mCk , i ) + k k Si , k

C S i = K GLi a GL Gi C Li Hi

j= nr CGi C Li + B rij S i = K GLi aGL Hi j=1

S i = B rij

j=1

j= nr

MODEL EQUATIONS Mass Transfer Coefficient (From Goto & Smith, 1975)

L G ki aL = 1 L DiL L

L DL L i

1/ 2

Hi =

H2

N i . L

a 0 = 0.559729 a 1 = 0.42947 10 3 a 2 = 3.07539 10 3 a 3 = 1.94593 10 6 a 4 = 0.835783

T 1 = a 0 + a 1T + a 2 + a 3T 2 + a 4 . 2 20 20

H S = exp(3.3670 0.008470 .T )

2

CASE STUDIES Gas and Liquid Superficial Velocities Increase with Scale Wetting gets Better with Scale

Parameters Reactor Diameter, m Bed Length Particle Diameter, m Bed Porosity LHSV, h-1 Operating Pressure, Mpa Operating Temperature, K Initial H2S Conc., v/v % Laboratory Scale Reactor (Chowdhury et al. 2002) 0.019 0.5 m 0.0024 0.50 1-5 20-28 573-693 0.5-8 Commercial Scale Reactor (Bhaskar et al. 2004) 3.8 16 m 0.0015 0.36 1-5 20-80 573-693 0.5-8

Kinetic Constants

K Ad , m3/kmol

Values 50000 2.5 X 1012 exp(-19384/T) 6.04 X 102 exp(-12414/T) 8.5 X 102 exp(-12140/T) 2.66 X 105 exp(-15170/T) Percentage 1.67 2.59 8.77 17.96 19.25

K, Dimensionless k*mono, m3/kg.s k*Di, m3/kg.s k*poly, m3/kg.s Component Ar-S % Poly-Ar % Di-Ar % Mono-Ar % Naphthenes %

SIMULATED RESULTS-1

100

90

75

Varying Porosity

Conversion, Ar-S %

Ar-S Exp

50

Conversion, x

Uniform Porosity

60

30

25

0 573

0

583 593 603 613 623 633 643 653

Temp, K

Temperature

(P=4 MPa, LHSV=2.0 h-1, QGNTP/QL=200 m3/m3, TR=320oC, yH2S=1.4% ) Symbols denote experimental data of Chowdhury et al. (2002)

SIMULATED RESULTS-2

60

50

A r-D

A r-M

A r-Di-Expt

Conversion, %

A r-Mono-Exp

40

30

20

10

Temperature, K

(P=4 MPa, LHSV=2.0 h-1, QGNTP/QL=200 m3/m3, yH2S=1.4%) Symbols denote experimental data of Chowdhury et al. (2002)

SIMULATED RESULTS-3

60

Total-Ar

50

Conversion, %

-1

LHSV, h

(P=4 MPa, TR=320 oC, QGNTP/QL=200 m3/m3, yH2S=1.4%, filled symbols are for experimental data of Chowdhury et al., 2002)

1.6

35 1.6 7

1.4

30

1.4

25 1 20 0.8 15 0.6 10

0.4

0.4

0.2

Dimensionless Radius

Dimensionless Radius

Laboratory (LHSV=3)

Industrial (LHSV=2)

1.2

100

12000 Outlet Conc. Ar-S, ppm 10000 8000 6000 4000 2000

Lab S c ale Reactor

Conversion, %

75

50

25 573

0

593 613 633 653

573

593

Temperature, K

653

(Plab & com=4 & 4.4 MPa, LHSVlab=2.0 h-1, QGNTP/QL=200 m3/m3, yH2S=1.4%)

Poly-Ar Total Poly-Ar-Commercial Total-Commercial

100 95 90 Conversion, % 85 80 75 70 65 60 55 50

593 613 Temperature, K 633 653

Ar-S-Lab Scale Ar-S-Commercial

2.5

3 LHSV, h-1

3.5

(Plab & com=4 & 4.4 MPa, LHSVlab & com=2.0 & 3.0 h-1, (QGNTP/QL)lab & com= 200 & 300 m3/m3, yH2S=1.4%)

(Plab & com=4 & 4.4 MPa, Temperature= 593 K, (QGNTP/QL)lab & com= 200 & 300 m3/m3, yH2S=1.4%)

120

100

Poly-Ar

90 80

100

Di-Ar

Mono-Ar

Total

Conversion, %

Conversion, %

80

70 60 50 40 30 20

60

40

20

10

0 2 3 4 5 Pressure, MPa 6 7 8

(QGNTP/QL)lab & com= 200 & 300 m3/m3 T=593 K LHSVlab & com=2.0 & 3.0 h-1 ,yH2S=1.4%

Plab & com=4 & 4.4 Mpa, T=593 K yH2S=1.4% (QGNTP/QL)lab & com= 200 & 300 m3/m3

CONCLUDING REMARKS Macroscopic CFD Model Reasonably Simulates Gasliquid Flow in Trickle Beds

Liquid hold-up Residence time distribution May be used to estimate fraction of suspended liquid

Further Work is Needed for Understanding Wetting/ Hysteresis to Make Further Progress Despite Limitations, CFD Models can be Used to Understand Key Issues in Reactor Engineering Including Scale-up & Scale-down

CFD Modeling of Trickle Bed Reactors

Unit cell approach Simple cubic, FCC, rhombohedral .. Inertial flow structures, pressure drop, heat transfer

Regimes of interaction Dynamic contact angle/ surface characteristics VOF simulations Insight into capillary forces???

Periodic Flow Periodic Flow

Operating Parameters

Cell Length Fluid Particle Reynolds Number 28mm, 3mm Water 12-6000

5

Experiments:

0

4.5

Simulations

3

Experiment al Simulat ion-28mm Simulat ion-3mm

4

Experiment al

Simulat ion-28mm

Simulat ion-3mm

Vz/Vmean

Vz/Vmean

0 -1

5

Experimental

-1

-0.5

x/r

0.5

-1

-0.5

0.5

x/r

5

Experimental

4 3

Simulation-28mm Simulation-3mm

4 3 2 1 0 -1

Simulation-28mm Simulation-3mm

Vz/Vmean

Vz/Vmean

-1

-0.5

x/r

0.5

Vz=8.66mm /s

S

Max arrow length : A=0.26 mm/s B=0.29 mm/s C=0.44 mm/s

A: z/r=0.14 (experimental)

B: z/r=0.28 (experimental)

C: z/r=0.42 (experimental)

SINGLE PHASE FLOW Inertial Flow Structures were Captured Accurately by CFD Models Velocity Distribution in Unit Cells Resembles that in a Packed Bed Ergun Parameters may be Obtained through Unit Cell Approach for Semi-structured Packed Bed Unit Cell Approach may be Extended to Simulate Two Phase Flows to Understand Wetting

CFD Modeling of Trickle Bed Reactors

Monitor Computer

Light Diffuser

Light

8.79mm 1mm

10.4mm

CCD Camera

FLAT SURFACE

t=0ms

t=45ms

t=0ms t=36ms

(a)

(d)

t=10ms

t=45ms

t=16ms

t=48ms

t=210ms

t=20ms

t=240ms

(c) (f)

Drop Shape at 12 ms

CFD Modeling of Trickle Bed Reactors

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