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Simulation of Production of Dimethyl Ether from Methanol


Katelyn Pate and Tom Bertalan
Dr. Stephen Ritchie

9 December 2011
Dr. Ritchie,
The goal of this project was to reproduce via simulation in Chemstations CHEMCAD
the process described in appendix B1 of Turton et al. (Turton) (1). In the reaction
described for this process, two equivalents of methanol are combined via dehydration to
produce dimethyl ether (DME) and water. The simulation typically matched Turtons values
within 1-2%. Unit operation parameters (page 6), stream compositions (page 8), and a
process flow diagram (PFD) (page 10) are attached.
Katelyn Pate
Tom Bertalan
CHE 481, Chemical Process Design I

CHE 481-1
2011 12 09
Katelyn Pate | Tom BertalanSimulation of Production of Dimethyl Ether from Methanol

Approach
We first assembled a PFD visually, while simplifying some combinations of unit operations
into single black-box simulators. In particular, the two combinations of trayed tower,
reboiler, condenser, and reflux drum were each combined into single SCDS Distillation
Columns. Some bypass loops were also excluded, such as a flow control loop around P201, and a short bypass line beside E-202. Control hardware was also excluded (such as
LICs that manipulated tower product flow rates). However, because pressure in streams 13
and 10 (the two tower distillate product streams) was higher than that inside the towers,
pumps P-202 and P-203 were used after the reflux tees (not before it, as shown in Turton,
Figure B.2 (1)) to achieve this higher pressure.

Model Decisions and Parameters


Thermodynamics
Because the DME-water-methanol system exhibits nonideal behavior (1), we used a
UNIFAC global k-value model, in which UNIQUAC was used to estimate the binary
interaction parameters since actual VLE data was not available. Soave's modification of
the Redlich-Kwong equation of state (2) was used as the global enthalpy model because of
its suitability for multicomponent mixtures, and its citation by Turton.
Heat Transfer Coefficients
All heat exchangers were first specified in design mode, in which one emerging stream
temperature is supplied, and then later respecified in rating mode, in which heat transfer
area ( A , in m2) and heat transfer coefficient ( U , in W/m2K) are supplied. Areas were
taken from equipment tables on pages 942-943 of Turton, while coefficients were initially
estimated using the heuristic values on page 345. With input streams per exchanger then
set at the temperature, pressure, and composition specified in Turton's stream tables, we
then

manipulated

these

coefficients

until

the

exiting

streams

had

the

desired

temperatures.
Reactor
The reactor R-201 was initially specified only through stoichiometry and conversion.
However, for the final simulation, we switched to CHEMCAD's "Kinetic Reactor (KREA)",
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CHE 481-1
2011 12 09
Katelyn Pate | Tom BertalanSimulation of Production of Dimethyl Ether from Methanol
which makes better use of the kinetics information supplied by Turton. A possible
alternative would be to use CHEMCAD's "Equilibrium Reactor (EREA)", since Turton also
cites some equilibrium constants (3).
Although Turton calls for a simpler packed-bed reactor, we used CHEMCAD's nearest
equivalent of a plug-flow reactor, without specifying any complicating details like number
of parallel tubes. We specified adiabatic thermal mode, with a conversion of 0.798 with
respect to methanol to achieve the desired input/output flow stoichiometry.
We used Turton's units of kPa, kmoles, kg, kJ, m 3, and hours where possible, but
activation energy was converted to units of 80480 kJ/kmol, from Turton's units of kJ/mol.
Literature values for this activation energy depend on catalyst used, but could be as high
as 154 kJ/mol (4) (5). We used exponential factors of 1, 10 -6, and 10-6 for methanol, DME,
and water respectively (to signify that the reaction was first order in methanol and zeroeth
order in the products, as claimed by Turton).
CHEMCAD calculated a heat of reaction of -3106 MJ/h, which was 20% lower than
Turton's suggested value of -3868 MJ/h, but which achieved the desired output
temperature of about 364C while keeping the maximum temperature within the reactor
below Turtons 400C catalyst-denaturation limit, as depicted in Figure 1.

Figure 1. Profile of temperature through positions in the simulated plug-flow reactor.

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CHE 481-1
2011 12 09
Katelyn Pate | Tom BertalanSimulation of Production of Dimethyl Ether from Methanol
Convergence
By default, CHEMCAD will iterate through recycle calculations 40 times before
declaring that the recycle calculation did or did not converge. We found this to be
insufficientin about half of our simulation runs, CHEMCAD reported this failure of
convergence. So, in Run > Convergence > Max recycle iterations, we raised this number
to 150, which seemed to consistently allow enough computation time for CHEMCAD to find
a satisfactory solution.

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CHE 481-1
2011 12 09
Katelyn Pate | Tom BertalanSimulation of Production of Dimethyl Ether from Methanol

Works Cited
1. Turton, Richard, et al., et al. Analysis, Synthesis, and Design of Chemical Processes.
Upper Saddle River, New Jersey : Pearson Education, Inc., 2003. ISBN 0-13-064792-6.
2. Equilibrium constants from a modified Redkh-Kwong equation of state. Soave, Giorgio.
Milan : Pergamon Press, October 1, 1971, Chemical Engineering Science, Vol. 27, pp.
1197-1203.
3. Kinetics of Methanol Dehydration in Dealuminated H-Mordenite: Model with Acid and
Basic Active Centres. Bondiera, J. and Naccache, C. 1991, Applied Catalysis, Vol. 69,
pp. 139-148.
4. Synthesis of dimethyl ether (DME) from methanol over solid-acid catalysts. Xu,
Mingting, et al., et al. 1997, Applied Catalysis A: General, Vol. 149, pp. 289-301.
5. Intrinsic and Global Reaction Rate of Methanol Dehydration over -Al2O3 Pellets.
Beri, Gorazd and Levec, Janez. 1992, Ind. Eng. Chem. Res., Vol. 31, pp. 10351040.

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CHE 481-1
2011 12 09
Katelyn Pate | Tom BertalanSimulation of Production of Dimethyl Ether from Methanol

Unit Ops Report


Name
Output pressure

bar

Efficiency

P-201 A/B

P-202 A/B

P-203 A/B

15.5000

11.4000

15.5000

0.6000

0.4000

0.4000

E-201

E-202

E-203

E-208

40.0000

40.0000

Name
2nd Stream T Out
U

184.0000

W/m2-K

Area/shell

27.6000

234.0000

250.0000

99.4000

171.0000

101.8000

22.8000

14421.0508

2035.9839

-11792.8711

-1183.5540

m2

580.0000

Calc Ht Duty

MJ/h

Name

R-201

Reactor type

Reaction phase

Thermal mode

Reactor volume

m3

3.0714

Conversion

0.7989

Molar Flow Unit

Activ. E/H of Rxn Unit

Volume Unit

Overall IG Ht of Rxn

-3105.8335

(MJ/h)
Mass unit

Partial P unit

Include holdup flag

Reaction Stoichiometrics and Parameters


RateConst =
Comp

1.2100e+006

Stoich.

Act.E =

Exp.factor

8.0480e+004

AdsorbFac.

Hrxn

AdsorbE

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0.0000e+000
AdsorbExp.

CHE 481-1
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Katelyn Pate | Tom BertalanSimulation of Production of Dimethyl Ether from Methanol
1

-2.00e+000

1.0000e+000

0.0000e+000

0.0000e+000

0.0000e+000

1.00e+000

1.0000e-006

0.0000e+000

0.0000e+000

0.0000e+000

1.00e+000

1.0000e-006

0.0000e+000

0.0000e+000

0.0000e+000

Name

T-201

T-202

No. of stages

22

26

1st feed stage

12

14

Condenser mode

Condenser spec

0.9954

0.9593

Cond comp i pos.

Reboiler mode

Reboiler spec.
Est. T top

Est. T bottom
Est. T 2

0.0070

0.0053

45.9657

118.1277

148.8026

166.1348

45.9699

124.5812

Calc cond duty

MJ/h

-3505.9812

-5676.3052

Calc rebr duty

MJ/h

2135.5090

5567.3657

0.5290

1.5605

Calc Reflux ratio

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CHE 481-1
2011 12 09
Katelyn Pate | Tom BertalanSimulation of Production of Dimethyl Ether from Methanol

Stream Compositions
Stream No.

25.0000*

25.3936

45.2647

155.7232

1.0000*

15.5000

15.2000

15.1000

0.00000

0.00000

0.00000

1.0000

Total kmol/h

262.2000

262.2000

328.6240

328.6240

Methanol

259.7000

259.7000

323.4192

323.4192

Dimethyl Ether

0.0000

0.0000

1.4011

1.4011

Water

2.5000

2.5000

3.8036

3.8036

Temp

Pres

bar

Vapor mole fraction

Stream No.
Temp

Pres

bar

251.7531

367.1346*

280.1164

99.3156

14.7000

13.9000*

13.8000

13.4000

1.0000

1.0000

1.0000

0.23317

Total kmol/h

328.6240

328.6241

328.6377

328.6377

Methanol

323.4192

65.0305

65.0370

65.0370

Dimethyl Ether

1.4011

130.5956

130.5994

130.5994

Water

3.8036

132.9980

133.0013

133.0013

10

11

12

Vapor mole fraction

Stream No.
Temp

91.2244

46.2951

148.8344

137.5024

Pres

bar

10.4000

11.4000

10.5000

7.4000

0.27670

0.00000

0.00000

0.035898

328.6377

129.7984

198.8395

198.8395

65.0370

0.6004

64.4366

64.4366

Dimethyl Ether

130.5994

129.1977

1.4017

1.4017

Water

133.0013

0.0000

133.0013

133.0013

13

14

15

Vapor mole fraction


Total kmol/h
Methanol

Stream No.

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CHE 481-1
2011 12 09
Katelyn Pate | Tom BertalanSimulation of Production of Dimethyl Ether from Methanol
Temp

119.2164

166.1362

50.0237

Pres

bar

15.5000

7.6000

1.2000

Vapor mole fraction

0.00000

0.00000

0.00000

Total kmol/h

66.4244

132.3980

132.3979

Methanol

63.7192

0.7005

0.7005

Dimethyl Ether

1.4011

0.0000

0.0000

Water

1.3036

131.6974

131.6974

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CHE 481-1
2011 12 09
Katelyn Pate | Tom BertalanSimulation of Production of Dimethyl Ether from Methanol

Process Flow Diagram (PFD)

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CHE 481-1
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Katelyn Pate | Tom BertalanSimulation of Production of Dimethyl Ether from Methanol

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