Case Studies, optimisation and trials.

Case study to determine the optimum temperature for PFR and CSTR operations
Case study was conducted to determine optimum reactor temperature for PFR. The pressure was
kept constant at 4 Bar. After iterations an optimum temperature found at 130 degree obtaining
32.2563kmol/h of isobutanal.

Case Study for optimum temperature

in PFR
PFR-100 - Act. % Cnv. (Act. % Cnv._1) PFR-100 - Act. % Cnv. (Act. % Cnv._2)

100
90
80
70
Act. Cnv. (%)

60
50
40
30
20
10
0
0 100 200 300 400 500 600
H-100 outlet temperature (c)

The plot of Act Cnv for both the PFR and CSTR vs the outlet temperature shows the best optimum
temperature to get good conversion rate.
Optimisation of first reaction set.
Optimise tool was used on the first reaction set by modifying the;
-Bypass/recycle rate
-PFR Volume
-CSTR Volume
The optimized parameters were discovered after thorough optimisation by modifying the
Recycle/Bypass rate so as achieve recycle to extinction and also to purge if need be.
TEE-100=1
TEE-101=0.5817
TEE-102=1
PFR Volume=7.454m3
CSTR Volume=13.47m3

After obtaining the optimum or best reactor sizes and the best recycle/bypass options it was
observed that an improved yield of about 65.163kmol/h of isobutanal was produced.
 ITERATIONS VS REACTOR VOLUMES,
FLOWRATES
FLOWRATES (KMOL/HR), REACTOR VOLUMES Objective Function Reactor Volume (m3) Tank Volume (m3)

70
60
50
(M3)

40
30
20
10
0
0 2 4 6 8 10 12 14 16 18
ITERATIONS

ITERATIONS VS FLOW RATIOS,

FLOWRATES
80 0.8
FLOWRATES (KMOL/HR)

FLOW RATIO
60 0.6
40 0.4
20 0.2
0 0
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
ITERATIONS

Interation Objective Function Flow Ratio (TEE-100)

Flow Ratio (TEE-101) Flow Ratio (TEE-102)

Optimising the reaction set 1 for optimum molar flowrate of CO and H2.

Optimisation of reaction set 1 was attempted to determine the optimum molar flowrate of CO and
H2 but the optimiser would not work in this case, it would drive up the molar flow of CO and H2 to
the upper bound with very little positive impact on the Isobutanal production. 1:1:1 stoichiometry is
hence used. A flow rate of 57.1577kmol/h of isobutanal was obtained.

Heat Integration and cost/energy saving using cooling water as an option.

Since the K-103 outlet consists high amount of non-condensable gases, a flash is required to obtain
isobutanal in liquid form

Since the available cooling water is only available at 33 degree, hence the maximum temperature
that K-103 outlet that can be cooled until 49 degree

And as a result 51.9279kmol/h of isobutanal obtained in the bottom of V-100 as liquid.

Use of recycles and by pass i.e recycle to infinity to increase productivity.

Since V-100 vapour stream consists of unreacted CO, H2 and propene, hence it can be recycled to
maximize the production. As a result of this process 62.9189kmol/h of isobutanal obtained in the
bottom of V-100 as liquid.

Re-optimisation for first reaction set.

Optimise tool was used on the first reaction set by modifying the;
-Bypass/recycle rate
-PFR Volume
-CSTR Volume
The optimized parameters were discovered after thorough optimisation by modifying the
Recycle/Bypass rate so as achieve recycle to extinction and also to purge if need be.
TEE-104=0.6517
TEE-105=0.6487
TEE-106= 0.4693
PFR Volume=3.223m3
CSTR Volume=4m3 (Low Bound)

After obtaining the optimum or best reactor sizes and the best recycle/bypass options it was
observed that 40.5669307kgmol/h of isobutanal was produced.

****Molar flowrate of hydrogen feed 2 is set to be the same as isobutanal at K-103 outlet and as a
result of this 0kgmol/h of isobutanol was obtained. A caes study was conducted to determine the
optimum temperature and pressure to favour the production of isobutanol.

Case study to determine the optimum temperature for the PFR

Case study used to determine optimum reactor temperature for PFR. The pressure was kept
constant at 15bar. After a series of iterations, it was observed that there is a slight conversion
between 100 to 230 degree although 0kmol/h of isobutanol was produced as shown in the graph
below.

ACT CNV VS TEMPERATURE

H-103 Outlet - Temperature
PFR-101 - Act. % Cnv. (Act. % Cnv._1)
CSTR-101 - Act. % Cnv. (Act. % Cnv._1)
MIX-107 Outlet - Master Comp Molar Flow (i-Butanol)
10000

0
TEMPERATURE (C)

0 100 200 300 400 500 600

-10000

-20000

-30000

-40000
ACT CVN PFR/CSTR (%), FLOWRATES (KGMOLE/HR)
Case study to determine the Optimum reactor Pressure for PFR.

Case study used to determine the optimum reactor pressure for PFR. The temperature is kept
constant at 110 degree. There by proving that higher pressure is required for the PFR and 65 bar is
chosen. Below are the range of pressures determined over a constant temperature.

CASE STUDY TO DETERMINE

OPTIMUM PRESSURE FOR PFR
P-100 Outlet - Pressure
PFR-101 - Act. % Cnv. (Act. % Cnv._1)
CSTR-101 - Act. % Cnv. (Act. % Cnv._1)
2.5E-15
ACT CNV PFR/CSTR (%)

2E-15
1.5E-15
1E-15
5E-16
0
0 20 40 60 80 100 120
PRESSURE (BAR)

Case study to determine the optimum temperature for PFR operation.

After the optimum pressure was chosen at 65bar, the reaction is observed to be an endothermic
reaction and an energy stream is inserted.
A case study was conducted to determine the optimum reactor temperature for PFR. The reaction
pressure is kept at 65 bar and a temperature of 190 degree was chosen which gave a flow rate of
22.9986kgmol/hr of isobutanol at the MIX-107 outlet.
The system was completed by connecting it to the CSTR-101 thereby obtaining 32.8222kmol/hr of
isobutanol at MIX-107 outlet
Optimisation of second reaction set.
Optimise tool was used on the first reaction set by modifying the;
-Bypass/recycle rate
-PFR Volume
-CSTR Volume
The optimized parameters were discovered after thorough optimisation by modifying the
Recycle/Bypass rate so as achieve recycle to extinction and also to purge if need be.
TEE-104=0.6517
TEE-105=0.6487
TEE-106= 0.4693
PFR Volume=3.223m3
CSTR Volume=4m3 (Low Bound)
After obtaining the optimum or best reactor sizes and the best recycle/bypass options it was
observed that an improved yield of about 40.5669307kmol/hr Isobutanal was produced.
Below are plots showing the optimum reactor sizes with the best yield.

ITERATIONS VS REACTOR VOLUMES,

FLOW RATES
Iteration Objective function Reactor Volume Tank Volume

50
PFR/CSTR VOLUMES (M3),

40

30

20

10

0
0 2 4 6 8 10 12 14 16 18
ITERATIONS