CHE G641: REACTION ENGINEERING

Partial Oxidation of Methane in PFR

BITS Pilani Harshil Mehta (2018H1010028P)

Pilani Campus Shrinidhi Sambamurthy (2018H1010035P)
Topic

• Methane is partially oxidized using Oxygen in a Plug flow reactor to

produce Synthesis gas (CO + H2).
• Ansys R19.2 Student Version was used for simulation.
• The effect of mole fraction of Oxygen on the temperature rise,
conversion of Methane, reaction rate was studied.
• Analyse the effect of Feed Temperature and inlet velocity on the
reaction rate.
• Explore the selectivity of methane towards the production of syn-gas
when the combustion reaction is added.

BITS Pilani, Pilani Campus

Data

Reaction 1 (Methane Partial Oxidation Reaction):

1
𝐶𝐻4 + 𝑂2 𝐶𝑂 + 2𝐻2
2

Reaction Kinetics:
𝐸
−𝑅𝑇
𝑘 =𝐴𝑒
A = 5.9 x 10+08
E = 120 KJ/kgmol

BITS Pilani, Pilani Campus

Reaction 2 (Methane Combustion Reaction):

𝐶𝐻4 + 2𝑂2 𝐶𝑂2 + 2𝐻2O

Reaction Kinetics:
𝐸
−𝑅𝑇
𝑘 =𝐴𝑒
A = 6.87 x 10+03
E = 158.992 KJ/kgmole

BITS Pilani, Pilani Campus

Models

• Energy equation
• Viscous: Standard k-epsilon (2-equation) model
• Standard Wall Functions
• Non-Isothermal
• Adiabatic
• No-back Flow

BITS Pilani, Pilani Campus

 PFR Design
Inner Radius: 0.045m
Outer Radius: 0.05m
Length: 0.5m
Material-Aluminium

BITS Pilani, Pilani Campus

Mesh

BITS Pilani, Pilani Campus

Species Model

BITS Pilani, Pilani Campus

Boundary Conditions

BITS Pilani, Pilani Campus

Case 1

Reaction 1: Methane Partial Oxidation

Variation of Oxygen Mole Fraction
T = 700 K
Inlet Velocity = 1.5 m/s

BITS Pilani, Pilani Campus

Methane Mass Fraction Contours

CH4 : O2 = 0.1:0.9 CH4 : O2 = 0.3:0.7

CH4 : O2 = 0.5:0.5 CH4 : O2 = 0.7:0.3

BITS Pilani, Pilani Campus

CH4 : O2 = 0.9:0.1

BITS Pilani, Pilani Campus

Oxygen Mass Fraction Contours

CH4 : O2 = 0.1:0.9 CH4 : O2 = 0.3:0.7

CH4 : O2 = 0.5:0.5 CH4 : O2 = 0.7:0.3

BITS Pilani, Pilani Campus

CH4 : O2 = 0.9:0.1

BITS Pilani, Pilani Campus

Carbon Monoxide Mass Fraction Contours

CH4 : O2 = 0.1:0.9 CH4 : O2 = 0.3:0.7

CH4 : O2 = 0.5:0.5 CH4 : O2 = 0.7:0.3

BITS Pilani, Pilani Campus

CH4 : O2 = 0.9:0.1

BITS Pilani, Pilani Campus

Hydrogen Mass Fraction Contours

CH4 : O2 = 0.1:0.9 CH4 : O2 = 0.3:0.7

CH4 : O2 = 0.5:0.5 CH4 : O2 = 0.7:0.3

BITS Pilani, Pilani Campus

CH4 : O2 = 0.9:0.1

BITS Pilani, Pilani Campus

Conversion of Methane

120

100

80
Conversion of CH4

60

40

20

0
0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1
Inlet Mole Fraction of CH4

BITS Pilani, Pilani Campus

Inference

• From the different contours, it can be inferred that, as the mole

fraction of oxygen increases the conversion of methane increases.

• The conversion of methane remains almost constant for inlet mole

fraction of methane from 0.1 to 0.6.

BITS Pilani, Pilani Campus

Temperature Contours

CH4 : O2 = 0.1:0.9 CH4 : O2 = 0.3:0.7

CH4 : O2 = 0.5:0.5 CH4 : O2 = 0.7:0.3

BITS Pilani, Pilani Campus

CH4 : O2 = 0.9:0.1

BITS Pilani, Pilani Campus

Temperature vs Inlet mole fraction of
Methane
T (K) Vs XCH4
1200

1000

800
T (K)

600

400

200

0
0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1
XCH4

BITS Pilani, Pilani Campus

Inference

• It is observed that highest temperature is seen around a mole faction of

0.6-0.7.

• The reason being, 1 mole of methane requires half a mole of oxygen for
complete conversion, which would mean 0.66:0.33 (𝐶𝐻4 : 𝑂2 ).

BITS Pilani, Pilani Campus

Rate of Reaction
CH4 : O2 = 0.1:0.9 CH4 : O2 = 0.3:0.7

CH4 : O2 = 0.5:0.5 CH4 : O2 = 0.7:0.3

BITS Pilani, Pilani Campus

CH4 : O2 = 0.9:0.1

BITS Pilani, Pilani Campus

Turbulent rate of reaction (kgmol/m3.s)
Vs XCH4

Turbulent rate of reaction (kgmol/m3.s) Vs XCH4

0.14

0.12

0.1
Turbulant rate of reaction

0.08

0.06

0.04

0.02

0
0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1
XCH4

BITS Pilani, Pilani Campus

Inference

• From the graph of Turbulent rate of reaction it can be observed, the

rate of reaction depends on both the concentration of Methane as
well as concentration of oxygen.

• The maximum rate is observed at methane mole fraction of 0.6.

• The graph shows a straight line in most of the cases.

BITS Pilani, Pilani Campus

Case 2

Reaction 1: Methane Partial Oxidation

CH4 : O2 = 0.7:0.3
Variation in Inlet Temperature
Inlet Velocity = 1.5 m/s

BITS Pilani, Pilani Campus

Turbulent reaction rate contours

T= 500 K T= 700 K

T= 1000 K T= 1300 K

BITS Pilani, Pilani Campus

Turbulent Reaction rate Vs Feed Temp

Turbulent Reaction rate Vs Feed Temp

0.2

0.18

0.16

0.14
Turbulent Reaction rate

0.12

0.1

0.08

0.06

0.04

0.02

0
400 500 600 700 800 900 1000 1100 1200 1300 1400
Feed Temp (K)

BITS Pilani, Pilani Campus

Inference

• From the reaction rate contours it can be observed that as the

temperature increases the rate of reaction decreases.

• This is the consequence of the exothermic nature of the reaction.

BITS Pilani, Pilani Campus

Case 3

Reaction 1: Methane Partial Oxidation

CH4 : O2 = 0.7:0.3
T=700 K
Variation in Inlet Velocity

BITS Pilani, Pilani Campus

Methane Contours
V = 2 m/s
V = 1 m/s

V = 1.5 m/s

BITS Pilani, Pilani Campus

Temperature contours
V = 2 m/s
V = 1 m/s

V = 1.5 m/s

BITS Pilani, Pilani Campus

Turbulent rate of reaction
V = 2 m/s
V = 1 m/s

V = 1.5 m/s

BITS Pilani, Pilani Campus

Inference

• An increase in the inlet velocity of reactants leads to an increase in the

volumetric flow rate.

• As a result, the residence time for the particle decreases.

• Hence, the length of reactor required to carry out the reaction with same
conversion increases.

BITS Pilani, Pilani Campus

Case 4

Reaction 1: Methane Partial Oxidation

Reaction 2: Methane Combustion Reaction
Variation of Oxygen Mole Fraction
T = 700 K
Inlet Velocity = 1.5 m/s

BITS Pilani, Pilani Campus

Contours

Methane (0.7:0.3) Methane (0.3:0.7)

Oxygen (0.7:0.3) Oxygen (0.3:0.7)

BITS Pilani, Pilani Campus

 Hydrogen (0.7:0.3) Hydrogen (0.3:0.7)

Carbon monoxide (0.7:0.3) Carbon monoxide (0.3:0.7)

BITS Pilani, Pilani Campus

Water Vapour (0.7:0.3) Water Vapour (0.3:0.7)

Carbon dioxide (0.7:0.3) Carbon dioxide (0.3:0.7)

BITS Pilani, Pilani Campus

 Temperature(0.7:0.3) Temperature(0.3:0.7)

Turbulent Rate of Reaction(0.7:0.3) Turbulent Rate of reaction(0.3:0.7)

BITS Pilani, Pilani Campus

Inference

• From the contours it can be observed that an increase in mole fraction of

oxygen increases the affinity towards the combustion reaction.

• Methane combustion takes place at very high oxygen mole fraction.

• In order to produce to syn-gas it we need to keep low oxygen mole

fraction.

BITS Pilani, Pilani Campus

Conclusion

• From the study, it can be concluded that the mole fraction of oxygen in the
inlet has a notable impact on conversion of methane, rise in temperature,
production of syn-gas.

• The rate of reaction depends on concentration of methane and oxygen as

well as the inlet temperature and inlet velocity.

• The size of reactor required for the complete reaction depends upon the
velocity, residence time, inlet temperature and mole fraction of reactants.

BITS Pilani, Pilani Campus

References

• Smet, de, C. R. H. (2000). Partial oxidation of methane to synthesis gas :

reaction kinetics and reactor modelling. Eindhoven: Technische
Universiteit Eindhoven DOI: 10.6100/IR535178.
• Modeling the partial oxidation of methane in a short‐contact‐time reactor.
Olaf Deutschmann, Lanny D. Schmidt. 16 April 2004.
• de CRH, Smet. (2000). Partial oxidation of methane to synthesis gas :
reaction kinetics and reactor modelling. Supply Chain Management-an
International Journal - SUPPLY CHAIN MANAG.

BITS Pilani, Pilani Campus

THANK YOU!

BITS Pilani, Pilani Campus