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I
TABLE OF CONTENTS
CHAPTER PAGE
TABLE OF CONTENTS .............................................................................................................. 1
1a. PROCESS FLOW DIAGRAM ............................................................................................... 2
1b. STREAM TABLE ................................................................................................................... 31c. OVERALL UTILITY FLOW RATES AND DUTIES ................................................................. 4
1d. EQUIPMENT LIST ................................................................................................................ 5
2. DISCUSSION OF THERMODYNAMIC PROPERTIES AVAILABLE IN ASPEN ...................... 6
3. VALIDATING THE SELECTED THERMODYNAMIC MODEL ............................................7-10
4. LIST OF ASPEN MODEL LIBRARY COMPONENTS ...................................................... 11-13
5. APPENDICES .................................................................................................................. 14-24
6. REFERENCES ..................................................................................................................... 25
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II
1a. PROCESS FLOW DIAGRAM
To storageT=30°CP=300 kpa
To storageT=80°CP=100 kpa
A B C FD E JH IG
A B C FD E JH IG
2
1
3
5
4
6
7
9
8
2
1
3
5
4
6
7
9
8
R-101REACTOR
P-101 A/BPRE-FURNACE
PUMP
F-101FURNACE
H-101CONDENSOR
HEATEXCHANGER
K-101KETTLE
REBOILER
C-102DISTILLATION
COLUMN
P-104 A/BREBOILER
PUMP
E-101REFLUXDRUM
P-102 A/BREBOILER
PUMP
H-102PRE-
DISTILLATIONCOLUMN
HEATEXCHANGER
H-106HEAT
EXCHANGER
C-101DISTILLATION
COLUMN
Sheet: 01/01
Date: 14/03/16
Project: P2
PFD- DRYING OIL PROCESS
Student Number: 50
CHE4049F
ACO
From storage tankT=80°CP=100 kpa
1
3
C-101
E-101
H-104
K-101
10
R-101
D-1016
5
GM
To storageT=30°CP=300 kpa
H-103CONDENSOR
E-102REFLUXDRUM
P-105 A/BREFLUXPUMP
H-104HEAT
EXCHANGER
K-102KETTLE
REBOILER
H-109HEAT
EXCHANGER
H-105HEAT
EXCHANGER
H-103
C-102
H-107
P-102 A/B
H-101
P-102 A/B
F-101
KEY
AA: ACETIC ACID
ACO: ACETYLATED CASTOR OIL
DO: DRYING OIL
GM: GUM
PG: PURGE
7
8
12 AA
13
15 16
DO
E-102
P-105 A/B
H-108
H-109
K-102
P-104 A/B
9
24
18 19
PG21
11
To waste disposalT=150°C
P=100 kpa
20
23
14
17
22
4
2
NG
P-101 A/B
H-102
P-106 A/B
P-107 A/B
P-108 A/B
P-109 A/B
H-105
H-106
D-101 A/BSEPARATOR
P-103 A/B
P-103 A/BREFLUXPUMP
H-107CONDENSOR
H-108HEAT
EXCHANGER
P-105 A/B ACETIC ACIDTO STORAGE
P-106 A/BGUM TOWASTE
DISPOSAL
P-108 A/BDO
TO STORAGE
P-107 A/BPURGEPUMP
Dowtherm A
Dowtherm A
CW
MPS
CW
MPS
MPS
CW
CW
CW
CW
Exhaust
P-109 A/BDO
TO STORAGE
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III
1b. STREAM TABLE
1 2 3 4 5 6 7 8 9 10 11 12 13 AA 15 16 DO 18 19 GM 21 22 PRG RCY
T° C 80.0 80.0 227.3 340.0 258.8 105.0 105.0 150.0 120.2 141.0 350.0 118.0 30.0 30.6 242.3 30.0 30.5 105.0 150.0 150.2 350.0 80.0 80.1 350.0
P bar 1.000 1.013 1.013 1.013 1.013 1.013 1.013 1.068 1.013 1.786 1.013 1.013 0.027 3 1.013 0.001 3.000 1.013 0.000 1.000 1.013 <0.0001 1 1.013
Vapor Frac 0 0 0 0 0.49 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
Mole Flow 5.85 5.85 11.96 11.96 17.11 17.11 17.11 17.11 10.32 10.32 6.79 5.12 5.12 5.12 5.20 5.20 5.20 0.001 0.001 0.001 0.68 0.68 0.68 6.11
kmol/hr
Mass Flow 1500 1500 3067 3067 3067 3067 3067 3067 1326 1326 1741 308 308 308 1018 1018 1018 0.265 0.265 0.265 174 174 174 1567
kg/hr
ACETI-01 0 0 0 0 309 309 309 309 309 309 0 307 307 307 1.97 1.97 1.97 0 0 0 0 0 0 0
1-TET-01 0 0 0 0 1011 1011 1011 1011 1011 1011 0 0.412 0.412 0.412 1011 1011 1011 0 0 0 0 0 0 0
1-OCT-01 0 0 0 0 0.265 0.265 0 0 0 0 0 0 0 0 0 0 0 0.265 0.265 0.265 0 0 0 0
N-HEX-01 1500 1500 3067 3067 1746 1746 1746 1746 5.00 5.00 1741 0 0 0 5.00 5.00 5.00 0 0 0 174 174 174 1567
WATER 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
DOWTH-01 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
Mass Frac
ACETI-01 0 0 0 0 0.101 0.101 0.101 0.101 0.233 0.233 0 0.999 0.999 0.999 0.002 0.002 0.002 0 0 0 0 0 0 0
1-TET-01 0 0 0 0 0.330 0.330 0.330 0.330 0.763 0.763 0 0.001 0.001 0.001 0.993 0.993 0.993 0 0 0 0 0 0 0
1-OCT-01 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0
N-HEX-01 1 1 1 1 0.569 0.569 0.569 0.569 0.004 0.004 1 0 0 0 0.005 0.005 0.005 0 0 0 1 1 1 1
WATER 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
DOWTH-01 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
Mole Flow
kmol/hr
ACETI-01 0 0 0 0 5.15 5.15 5.15 5.15 5.15 5.15 0 5.12 5.12 5.12 0.03 0.03 0.03 0 0 0 0 0 0 0
1-TET-01 0 0 0 0 5.15 5.15 5.15 5.15 5.15 5.15 0 0.002 0.002 0.002 5.15 5.15 5.15 0 0 0 0 0 0 0
1-OCT-01 0 0 0 0 0.001 0.001 0 0 0 0 0 0 0 0 0 0 0 0.001 0.001 0.001 0 0 0 0 N-HEX-01 5.85 5.85 12.0 12.0 6.81 6.81 6.81 6.81 0.019 0.019 6.79 0 0 0 0.019 0.019 0.019 0 0 0 0.679 0.679 0.679 6.11
WATER 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
DOWTH-01 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
Mole Frac
ACETI-01 0 0 0 0 0.301 0.301 0.301 0.301 0.499 0.499 0 1 1 1 0.006 0.006 0.006 0 0 0 0 0 0 0
1-TET-01 0 0 0 0 0.301 0.301 0.301 0.301 0.499 0.499 0 0 0 0 0.99 0.99 0.99 0 0 0 0 0 0 0
1-OCT-01 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0
N-HEX-01 1 1 1 1 0.398 0.398 0.398 0.398 0.002 0.002 1 0 0 0 0.004 0.004 0.004 0 0 0 1 1 1 1
WATER 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
DOWTH-01 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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IV
1c. OVERALL UTILITY FLOW RATES AND DUTIES
Equipment Utility type Tin utility Tout utility Pressure (bar) Duty Usage
°C °C °C MW kg/hr
FURNACE (F-101) DOWTHERM-A 400 370 5 0.292 16700
RADFRAC1(C-101) DOWTHERM-A 400 370 5 0.629 36000
RADFRAC2(C-102) DOWTHERM-A 400 370 5 0.171 9790
TOTAL 1.09 62500Equipment Utility type Duty Usage
MW kg/hr
COOLER (H-106) COOLING WATER 20 25 1 0.037 6380
COOLER (H-108) COOLING WATER 20 25 1 0.010 1720
COOLER (H-109) COOLING WATER 20 25 1 0.150 25900
COOLER (H-101) COOLING WATER 20 25 1 0.421 72600
TOTAL 0.618 106600
Equipment Utility type Duty Usage
MW kg/hr
HEATER (H-102) MPS 175 174 8.76 0.0928 167
HEATER (H-104) MPS 175 174 8.76 0.0172 30.9
HEATER (H-105) MPS 175 174 8.76 8E-06 0.0142
TOTAL 0.1100 198
OVERALL UTILITY FLOWRATE 169300
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V
1d. EQUIPMENT LIST PFD Code Equipment Type Equipment Specifications
PUMPS P-101 - 9 A/B Centrifugal/electric drive/API Stainless steel/corrosion resistance & and high T
HEAT H-101 1-2 Heat exchanger/Process Shell side Q=-0.42MW, Stainless Steel, 0.625 -1.5’’ tubes
EXCHANGERS H-102 1-2 Heat exchanger/Process Shell side Q=0.093MW, Stainless Steel, 0.625 -1.5’’ tubes
H-103 1-2 Heat exchanger/Process Shell side Q<0.0001MW, Stainless Steel, 0.625 -1.5’’ tubes
H-104 1-2 Heat exchanger/Process Shell side Q=0.017MW, Stainless Steel, 0.625 -1.5’’ tubes
H-105 1-2 Heat exchanger/Process Shell side Q<0.0001MW, Stainless Steel, 0.625 -1.5’’ tubes
H-106 1-2 Heat exchanger/Process Shell side Q=-0.0.037MW,Stainless Steel, 0.625 -1.5’’ tubes H-107 1-2 Heat exchanger/Process Shell side Q<0.0001MW, Stainless Steel, 0.625 -1.5’’ tubes
H-108 1-2 Heat exchanger/Process Shell side Q=-0.0099MW, Stainless Steel, 0.625 -1.5’’ tubes
H-109 1-2 Heat exchanger/Process Shell side Q=-0.15MW, Stainless Steel, 0.625 -1.5’’ tubes
DISTILLATION C-101 Total Condenser and Kettle Reboiler Reflux Ratio=0.9, Boil up Ratio=5.17, FS=11
COLUMNS Sieve trays and Stainless steel shell Column pressure=1 ATM
Column diameter=2.1m, Column height=15.2m
Number of stages=22
C-102 Total Condenser/Kettle Reboiler RR=2, BR=1.02, FS=9
Sieve tray and Stainless steel shell Column pressure=1 ATM
Column diameter=1.9m, Column height=12.8m
Number of stages=18
FURNACE F-101 Carbon steel tubes, Refractory lining Q=1.05E+0.6KJ/hr, Texit=340°C
REACTOR R--101 Stainless steel PFR/ Adiabatic L=9m, D=10m, X=0.42
REFLUX DRUM E-101 Stainless steel vessel Hold up time=5min whilst half full
E-102 Stainless steel vessel Hold up time=5min whilst half full
REBOILER K-101 Kettle type/ Dowtherm A Boil up Ratio=5.17; T=400˚C, P=5bar
Boil up rate= 35.1kmol/h
K-102 Kettle type/ Dowtherm A Boil up Ratio=1.02; T=400˚C, P=5bar
Boil up rate = 5.3kmol/hr
SEPARATION COLUMN D-101 Vertical vessel L/D=5, V=3m3 (Bailie & Whiting 2012)
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VI
2. DISCUSSION OF THERMODYNAMIC PROPERTY METHODS AVAILABLE IN ASPEN
Aspen Plus Version 8.8 has a wide range of physical ‘Property Methods’ to choose from.
Selecting the right thermodynamic model is the first step and most important decision when
carrying out a chemical process simulation(Hill & Justice 2011). The main model categories are
Equations of State models (EOS), Activity Coefficient Models, Predictive Activity Models and
Electrolyte models.
Equation of state models are based on the specification of pure substances such as boiling
point, critical conditions, and acentric factors. Frequently used EOS models are Soave Redlich
Kwong and Peng Robinson. These are great for modelling light gases, similar hydrocarbons
and petroleum pseudo-components (Hill & Justice 2011). Equation of state models can
compute information on compressibility of gases. EOS models are used for real gases and
ideal liquid systems (Sandler, 2006).
Activity Coefficient Models are also known as Binary Interaction Parameter (BIP) models. NRTL
and Wilson are examples of Activity Coefficient models, and are most commonly used for water
and different hydrocarbon compounds like alkanes and alkenes (Hill & Justice 2011).Furthermore, different organic molecules like ester and alcohols are modelled well by activity
coefficient models. These models calculate activity from binary interaction parameters gleaned
from empirical data. The parameters are extracted from experimental data by regression
methods. In situations where an activity coefficient model does not have Binary Interaction
Parameters, a predictive activity coefficient model is required.
UNIFAC and UNIQUAC also fall under the Activity coefficient category. However, they are set
apart as Predictive Activity Coefficient models. They require group interaction parameters
obtained from sub groups on the molecule. The notion behind a predictive approach is that a
molecule is the sum of its ‘smaller parts whose interactions are known’ (Hill & Justice 2011).
Further developments to these models in Aspen are UNIF-HOC and UNIQ-HOC. UNIF-HOCand UNIQ-HOC were developed to handle dimerization(Liu et al. 2015). (Sandler, 2006)
advises the use of UNIFAC when there is no experimental data is available.
Another model category found in Aspen is for electrolytes. The most commonly used model for
electrolyte based systems is NRTL(Hill & Justice 2011). Examples of aqueous electrolyte type
systems are: water and acid systems, and base or salt systems.
Most applications involve liquid solvents. Henry’s Law makes comes with the assumption of
infinite dilution, even though most systems never get to that state. The non-linear temperature
dependence of Henry’s constant must be taken into account for accurate process design
(Smith & Harvey 2007).
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VII
3. JUSTIFYING THE SELECTED THERMODYNMIC MODEL
In order to choose the right thermodynamic model for the drying oil process simulation, the first
step is to understand the nature of the mixture. Appendix A shows the molecular structures of
acetic acid, drying oil (1-tetradecene), acetylated castor oil (N-hexadecanoic acid) and gum (1-
Octacosene). Drying oil and gum are alkenes whilst acetic acid and acetylated castor oil are
carboxylic acids.
It is understood that drying oil has a tendency to dimerize and form gum(Bailie & Whiting 2012).
Furthermore, it is also known that acetic acid has a tendency to dimerize as well (Fujii et al.
1988). Basic chemistry knowledge points to the fact that carboxylic acids form dimers by means
of hydrogen bonds. This often occurs in the vapour phase. In conclusion, the mixture is highly
polar because of the hydrogen bond interactions between the carboxylic acid molecules and
dimerization that occurs to some extent. This is a highly non ideal and polar mixture. There is
no random distribution of molecules in polar solutions (Sandler, 2006)
With this knowledge in mind it is important to find thermos-physical properties of the
compounds involved and generate several T-X-Y and P-X-Y diagrams to validate thethermodynamic model(Hill & Justice 2011). These diagrams can be found in APPENDIX B and
APPENDIX C.
Figure 2, Figure 4 and Figure 7 in APPENDIX B depict how the UNIFAC, WILSON AND UNIF-
HOC models are good approximations of vapour equilibrium data by (Matricarde Falleiro et al.
2010). Furthermore, an X-Y plot can also be used to determine if ASPEN can identify the
formation of an Azeotrope at the operating conditions of the system.
0
0.1
0.2
0.3
0.4
0.5
0.6
0.7
0.8
0.9
1
0 0.2 0.4 0.6 0.8 1
Y - N
- T E T R A D E C A N O I C
A C I D
X-TETRADECANOIC ACID
FIGURE 1: EXPERIMENTAL DATA (Matricarde Falleiro et al, 2010)COMPARED TO ASPEN MODELS
EXPERIMENTAL DATA
Equilibrium Line
UNIFAC
PENG ROBINSON
PRSK
NRTLUNIF-HOC
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VIII
The experimental data from the (Matricarde Falleiro et al. 2010) was plotted against
thermodynamic models from ASPEN and Figure 1 was the result. The experimental data was
obtained by using differential scanning calorimetry. The experiment involved palmitic acid
(hexadecanoic acid), which is what we are using as a model for acetylated castor oil, and
myristic acid (tetradecanoic acid) which can be modelled as a similar molecule to drying oil
( See APPENDIX A).
Similar compounds are used to model reactants in the drying oil process in the situation where
plant data, pilot plant data and laboratory data may not be readily available. Therefore palmitic
acid is used to model acetylated castor oil while myristic acid is used as a model to drying oil.
Their similarities are shown in APPENDIX A.
In order to understand the absolute fit of ASPEN models to VLE data provided by (Matricarde
Falleiro et al. 2010), Table 1 shows the results of a root mean square error analysis.
Thermodynamic Model RMSE ValueUNIFAC 0.00639
UNIF-HOC 0.00671
UNIQUAC 0.00570
WILSON 0.00540
NRTL 0.00547
PENG ROBINSON 0.01151
PRSK 0.00587
Table 1: Root mean square error analysis.
The result from Table 1 shows how UNIFAC, UNIF-HOC, UNIQUAC, WILSON AND NRTL
models are a good fit to the vapour liquid equilibria data of palmitic acid and myristic acid.
The P-X-Y diagrams were generated from data for hexene and acetic acid. This data was
obtained from the NIST database provided by ASPEN. Hexene is used to model drying oil.
Hexene is a shorter chain alkene to 1-tetradecene (drying oil), therefore it can be argued that
they have similar properties to a certain extent. The P-X-Y diagrams in APPENDIX C (data at
224 degrees Celsius; Pressure range 12 to 31 bar)) alert us to the possibility of an azeotrope at
those conditions. However, granted that the simulation of the drying oil process in this project is
done at 1 atmosphere this maybe unlikely. ASPEN generated a report (APPENDIX D) showing
that no azeotropes are formed at 1 atmosphere.
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IX
T-XY AND P-XY diagrams are plotted to understand the nature of the process mixture and the
ease of separation (Sandler 2006). In selecting the thermodynamic model for this project
recommendations from literature were considered. An attempt was made to find a simulation
model that has been used for an actual drying oil process plant. The search for this was
unsuccessful. The next step was to find thermodynamic models that have been frequently used
for the simulation of the drying oil process. This information was also not found. Thereforeliterature was sought to fill in the gap. It was clear that Wilson and NRTL are the obvious choice
for mixtures containing strongly polar compounds and alkenes. It is mentioned in literature that
a mixture containing ‘components from more than one class exhibits greater non-ideality’
(Sandler, 2006). Therefore the use of Wilson is highly recommended. However, vapor
equilibrium data for the compounds used in the drying oil process was difficult to find. Plant
data, pilot plant data, laboratory data and even literature data for the drying oil process could
not be easily accessed or found. As a result a predictive model was chosen.
Experienced process engineers and proffessors were consulted. They agreed with ( Sandler,
2006) who recommends that when no experimental data is available UNIFAC should be used.
The notion behind a predictive approach is that a molecule is the sum of its ‘smaller partswhose interactions are known’ (Hill & Justice 2011). Therefore UNIFAC was the chosen model
for this project.
Aspen recommends UNIFAC-HOC which may have the added advantage of accounting for
dimerization. However, it is good to take advice from experienced process simulation engineers
and that is why UNIFAC was used. Literature upholds this prudent reasoning. UNIFAC may be
an older version than UNIFAC-HOC, but it is great as an init ial i terat ion . How can UNIFAC be
validated for the drying oil process? A simple flash separation performed can verify that the
vapour liquid separation that occurs with the mixture from the reactor is in line with expectations
from experienced engineers (Hill & Justice 2011). An inappropriate model will yield wrong
results. Figure 9 below shows a comparison of activity coefficient data from a solubility data setby (Ralston & Hoerr 1942) and ASPEN thermodynamic models(see calculation in APPENDIX
D). UNIFAC is a good approximation of the experimental data. Figure 2 also validates that
UNIFAC is an appropriate model to simulate the drying oil process.
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XI
4. MODEL LIBRARY COMPONENTS
MODEL LIBRARY COMPONENTS PFD Code Equipment TypePUMPS P-101 A/B Centrifugal/electric drive/API
P-102A/B Centrifugal/electric drive/API
P-103A/B Centrifugal/electric drive/API
P-104A/B Centrifugal/electric drive/API
P-105A/B Centrifugal/electric drive/API
P-106A/B Centrifugal/electric drive/API
P-107A/B Centrifugal/electric drive/API
P-108A/B Centrifugal/electric drive/API
P-109A/B Centrifugal/electric drive/API
HEAT H-101 Cooler
EXCHANGERS H-102 Heater
H-103 Condenser
H-104 Heater
H-105 Heater
H-106 Cooler
H-107 Condenser
H-108 Cooler
H-109 Cooler
DISTILLATIONCOLUMNS C-101 Distillation column
C-102 Distillation column
FURNACE F-101 Natural gas furnace
REACTOR R--101 Plug flow reactor
REFLUX DRUM E-101 Reflux drumE-102 Reflux drum
REBOILER K-101 Kettle type
K-102 Kettle type
SEPARATION COLUMN D-101
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XII
MODEL LIBRARY
COMPONENTS FUNCTION
PUMPS
P-101 A/B Pump liquid ACO from storage tanks and charge it into the process.
P-102A/B Pumping of the column’s bottoms liquid to the kettle reboiler.
P-103A/B Condensers are not located at the top of columns, reflux and distillate is pumped up.
P-104A/B Pumping of the column’s bottoms liquid to the kettle reboiler .P-105A/B Condensers are not located at the top of columns, reflux and distillate is pumped up.
P-106A/B Gum needs to be pumped to storage. Gum exits process as a liquid at a pressure of 100kpa.
P-107A/B 0.1 percent of recycled ACO with trace products is purged and pumped out to storage at 100kpa.
P-108A/B The product DO needs to be pumped from the second columns bottoms stream to storage at 300kpa.
P-109A/B The distillate AA has to be pumped from the distillate stream to storage at 300kpa.
HEAT EXCHANGERS
H-101 Reactor products exit extremely hot. Energy from this stream can be used to generate lps from bfw.
H-102 Stream entering C-101 needs to be heat to get to the bubble point of the liquid mixture.
H-103 This is a total condenser.
H-104 Stream entering C-102 needs to be heat to get to the bubble point of the liquid mixture.
H-105 This is a heater used to melt the accumulated gum before it is pumped to waste disposal.
H-106 Recycled ACO coming from the bottoms of C-101 is hot liquid and needs to be cooled before purging.
H-107 This is a total condenser.H-108 The distillate stream needs to cooled to a temperature of 30˚C before AA is pumped to storage.
H-109 The bottoms stream needs to be cooled before DO is pumped to storage at 30˚C.
DISTILLATION
COLUMNS
C-101 Radfrac columns can handle highly non ideal components. Radfrac is more rigorous than DISTWU.
C-102 Radfrac columns can handle highly non ideal components. Radfrac is more rigorous than DISTWU.
FURNACE
F-101 Reactor inlet temperature T=340˚C is higher than the temperature of HPS at 4237kpa (253.794K).
REACTOR
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XIII
R--101 PFRs are adequate for high throughput and short residence time reactions. Adiabatic reactor used.
REFLUX DRUM
E-101 Hold up time of 5 minutes when half full and these are good for limiting phase entrainment.
E-102 Hold up time of 5 minutes when half full and these are good for limiting phase entrainment.
REBOILER
K101-102 More volatile components in the bottoms product need to be stripped.
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XIV
APPENDIX A
MOLECULAR STRUCTURE
ACETIC ACID
1 TETRADECENE (DRYING OIL)
MYRISTIC ACID (1 TETRADECANOIC ACID)
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XV
1 OCTACOSENE (GUM)
N-HEXADECANOIC ACID (ACETYLATED CASTOR OIL)
PALMITIC ACID (HEXADECANOIC ACID)
HEXENE
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XVI
APPENDIX B
T-XY DIAGRAMS
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APPENDIX C
P-XY DIAGRAMS
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APPENDIX D
CALCULATING THE ACTIVITY COEFFICIENT
T (K) T °C C/L (mol/mol)
293.15 20 0.0049866
303.15 30 0.0186385
313.15 40 0.107998
323.15 50 0.422967
333.15 60 0.842257
Table 2: Solubility of hexadecanoic acid as a function of temperature (Ralston & Hoerr 1942)
In order to calculate the activity coefficient (gamma) the following equation from (Sandler, 2006)
was used:
Notice the above equation has three terms on the RHS. Each term will be calculated using CP
and temperature data from (Ralston & Hoerr 1942). This data is shown in Table 1 above.
The following steps were taken to calculate gamma in EXCEL:
T (K) CpL (J/g.K) CpL (J/mol.K)
343 2.18 559
348 2.21 567
353 2.25 577
358 2.33 597
363 2.38 610
368 2.45 628373 2.49 638
378 2.55 654
383 2.62 672
388 2.7 692
393 2.71 695
398 2.77 710
403 2.83 726
408 2.88 738
413 2.95 756
418 3.04 780423 3.1 795
428 3.17 813
Table 3: Heat capacity data for hexadecanoic acid (source: http://webbook.nist.gov)
The following graph was then generated in order to obtain the gradient and intercept values.
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Obtaining the gradient and intercept from the relationship between Cp(l) and temperature.
The following information necessary for the calculation was also obtained from
(http://webbook.nist.gov/cgi/cbook.cgi?ID=C57103&Mask=2)
Data: N-hexadecanoic acid Value Units
Molecular weight 256.42 g/mol
Ideal gas constant: R 8.314 J/mol.k
Heat of fusion 53642.3 J/mol
T(melting) 335.64 K
Table 4: Properties of N-hexadecanoic acid.
The following information was then used to appreciate the change in heat capacity.
Which is the difference between the heat capacity of the liquid and that of the solid
ΔCp= Cp(l) – Cp(s)
ΔCp= gradient*T + constant
The gradient and constant are displayed by Figure 19.
This information was then used to compute the right hand side of the equation from (Sandler,
2006)
The second and third terms required integration.
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RIGHT HAND SIDE
OF EQUATION
1ST TERM 2ND TERM 3RD TERM TOTAL
-2.786 -0.757 0.708 -2.835
-2.060 -0.551 0.524 -2.087
-1.381 -0.364 0.352 -1.393
-0.743 -0.193 0.189 -0.747
-0.144 -0.037 0.037 -0.144
Table 5: Calculating the the right handside of ln(xi*gamma) equation from (Sandler, 2006)
Once these values were obtained the gamma was made the subject of the formula and the following data was computed:
T (K) T °C C/L (mol/mol) EXPERIMENTAL UNIFAC UNIF-HOC UNIQUAC UNIQ
293.15 20 0.005 11.8 2.42 2.53 0.47
303.15 30 0.019 6.65 2.34 2.45 0.47
313.15 40 0.108 2.30 2.27 2.37 0.47
323.15 50 0.423 1.12 2.20 2.30 0.47
333.15 60 0.842 1.03 2.13 2.22 0.47
T (K) T °C C/L (mol/mol)
EXPERIMENTA
L
WIL
SON NRTL
PEN
G
ROBINSON 293.15 20 0.005 11.8 1 1 71.6
303.15 30 0.019 6.65 1 1 49.2
313.15 40 0.108 2.30 1 1 34.9
323.15 50 0.423 1.12 1 1 25.4
333.15 60 0.842 1.03 1 1 18.9
Table 5: EXPERIMENTAL VALUES OF GAMMA COMPUTED FROM USING EQUATION 1 FROM (SANDLER, 2006) AND
SOLUBILITY DATA FROM (Ralston & Hoerr, 1942)
Table 5 shows the experimental values of gamma obtained from solubility data from (Ralston & Hoerr, 1942).
These experimental values were then compared to different models from ASPEN.
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