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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.
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.
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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
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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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Katelyn Pate | Tom BertalanSimulation of Production of Dimethyl Ether from Methanol
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
Volume Unit
Overall IG Ht of Rxn
-3105.8335
(MJ/h)
Mass unit
Partial P unit
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
12
14
Condenser mode
Condenser spec
0.9954
0.9593
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
MJ/h
-3505.9812
-5676.3052
MJ/h
2135.5090
5567.3657
0.5290
1.5605
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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
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
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
Stream No.
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CHE 481-1
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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
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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Katelyn Pate | Tom BertalanSimulation of Production of Dimethyl Ether from Methanol
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