Modeling & Simulation of

Methanol Synthesis from

Syngas

1
Under Guidance of

Presented By

Dr. Shashi Kumar

Shashank Tandon

Associate Professor

CAPPD, 2 nd Year

OUTLINE
2

Objectives
Reaction rate and Kinetics
Development of Modeling Equations
Useful Definitions
Validation of Model
Modeling Results
Effect of the parameters
Temperature
Pressure
H2 : CO2 ratio
Conclusion
References

OBJECTIVES
3

Formulating a one dimensional mathematical model for methanol production from syngas in a
shell and tube fixed bed reactor.

Solving the mathematical model using equation solver tool in MATLAB with Runge-KuttaVerner fourth and fifth order method.

Validating the model by comparing the predicted results with those available in the literature.

Perform the simulation of shell and tube fixed bed reactor for methanol synthesis from syngas
and to study the effects of following parameters on molar flow rates of hydrogen, carbon
dioxide, methanol, yield of methanol, conversion of hydrogen and conversion of carbon dioxide

Temperature

Pressure

H2:CO2 molar feed ratio

Obtaining the optimal parametric condition for the maximum production of methanol.

REACTION RATE AND KINETICS

4

Reactions involved are

Hydrogenation of carbon monoxide
CO +2H2 CH3OH

H298= - 90.55 kJ.mol-1

Hydrogenation of carbon dioxide

CO2 + 3H2 CH3OH + H2O

H298= - 49.43 kJ.mol-1

Reverse Water-gas shift reaction

CO + H2O CO2 + H2 H298= 41.12 kJ.mol-1
Catalyst Used : Cu/ZnO based with

oxide additives Al2O3, Cr2O3 and ZrO2

REACTION RATE AND KINETICS

5

Model utilizes the kinetic equation proposed by Vanden Bussche

and Froment in 1996.

Catalyst

Temperatur
e
[K]

Cu/ZnO

453-553

Pressure
[bar]

15-51

Catalyst Properties, Feed Conditions and Reactor Specification

6

Parameter

Value

Unit

H2

80

CO

4.76

CO2

2.95

CH3OH

0.3

H2 O

0.06

N2

0.01

CH4

11.92

Inlet temperature

498

Inlet pressure

50

Bar

Number of tubes

5947

Flow rate of feed gas

47400

Kmol hr -1

10

1063

kg m-3

Feed composition (mole %)

Length of tube
Typical properties of catalyst
Density of catalyst bed

DEVELOPMENT OF MODELING
EQUATIONS
ASSUMPTIONS
a) A plug flow reactor model is assumed.
b) The gas mixture is considered as an ideal gas.
c) Since the ratio of bed length of catalyst (10m) to the particle size of
catalyst (0.04m) > 50, the radial diffusion in the catalyst particles is
neglected in the shell and tube fixed bed reactor.
d) The reactor is simulated in the steady state condition and one dimensional
mathematical model is considered.

DEVELOPMENT OF MODELING
EQUATIONS
Molar Balance of Components

Energy Balance

Relationship of partial pressure and molar flow of components

DEVELOPMENT OF MODELING
EQUATIONS

Molar heat capacity of the components

Enthalpy change of reactions

Where

USEFUL DEFINITIONS
10

Conversion

of Carbon Dioxide

=
Conversion of Hydrogen

=
Yield of Methanol

* 100
* 100

RESULTS & DISCUSSIONS

11

Validation of model

Panahi et. al. Matlab Model

Percentage
Error

CO2

49.15

47.855

2.634

528.2

515.25

2.452

Conversion
Temperature

MODELING RESULTS
12

13

EFFECT OF PRESSURE ON METHANOL

FLOWRATE

14

EFFECT OF PRESSURE ON METHANOL

FLOWRATE

Same Trend is observed for other Temperatures

also.

EFFECT OF PRESSURE ON CO2 CONVERSION

15

EFFECT OF PRESSURE ON CO2 CONVERSION

16

Same Trend is observed for other Temperatures

also.

EFFECT OF PRESSURE ON CO CONVERSION

17

EFFECT OF PRESSURE ON H2 CONVERSION

18

19

EFFECT OF PRESSURE ON CH3OH YIELD w.r.t.

C

20

EFFECT OF PRESSURE ON CH3OH YIELD w.r.t.

H2

21

EFFECT OF TEMPERATURE ON METHANOL

FLOWRATE

478 K

488 K

498 K

508 K

518 K

38 bar

1070.584

1071.718

1072.785

1073.87

1073.87

50 bar

1253.208

1254.405

1255.592

1256.774

1257.942

T
P

22

EFFECT OF TEMPERATURE ON CH3OH YIELD w.r.t.

C

478 K

488 K

498 K

508 K

518 K

38 bar

29.29463

29.32565

29.35485

29.38456

29.41424

50 bar

34.29182

34.32457

34.35704

34.3894

34.42136

23

EFFECT OF TEMPERATURE ON CO2 CONVERSION

478 K

488 K

498 K

508 K

518 K

38 bar

41.92037

41.89263

41.8664

41.84198

41.81372

50 bar

47.90652

47.8807

47.85525

47.8298

47.80433

T
P

24

STUDY ON EFFECT OF TEMPERATURE

25

STUDY ON EFFECT OF TEMPERATURE

`

EFFECT OF H2 : CO2 MOLE RATIO ON METHANOL FLOWRATE

26

EFFECT OF H2 : CO2 MOLE RATIO ON CH3OH YIELD w.r.t. C

27

CONCLUSION
28
The optimal parametric conditions for the maximum production of methanol are

HIGH PRESSURE (P=50 bar)

LOW TEMPERATURE ( T=473 K)
H2/CO2 MOLE RATIO = 3:1

REFERENCES
29

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Modeling, simulation and control of a methanol synthesis fixed bed reactor.
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A Steady -State Kinetic Model for Methanol Synthesis and the Water Gas Shift Reaction on
a Commercial Cu/ZnO/Al2O3 Catalyst.
Journal of Catalysis 161, 1 10.
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A steady-state kinetic model for methanol synthesis and the water gas shift reaction on a
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Journal of Catalysis 161, 1-10.

REFERENCES
30

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REFERENCES
31

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