Simulation of production of propylene glycol with coolant using

Aspen Hysys
University of Punjab

Institute of Chemical Engineering & Technology

Syed Hamza
Asad Muzaffar
ABSTRACT
Commercially, propylene glycol is produced by the direct hydrolysis of propylene oxide with water.
This first-order, irreversible, exothermic reaction is performed in a glass-lined Continuous Stirred Tank
Reactor (CSTR).In this performance we will use coolant methyl alcohol and water for stability because
this is highly exothermic reaction .To control the temperature,we will use coolant. In this study, the
initiation of a CSTR was modelled from first principles and simulated using Aspen Hysys 3.2 to obtain
concentration and temperature profiles. It is often very important how these profiles approximate the
steady-state values. For example, when approaching a steady state the temperature may rise too high
and this leads to degradation of the reactant or product, or the altitude may be unacceptable for safe
operation. If either condition occurs, the system will exceed its practical stability limit. The practical
stability limit represents the temperature above which it is undesirable to operate due to undesirable
side reactions or equipment damage. Therefore, the best-operating conditions were obtained in terms of
the flow rate of the raw material and the temperature of the reactor at 345 Kgmol/h and 82.2 °C on
straight. The production of propylene glycol in the presence of an acid catalyst in an isothermal tank
reactor is presented using advanced process simulation software. The effect of temperature was also
calculated using the principle of energy balance on the reactor. The reactor operates optimally at a
fractional conversion of 0.995 to obtain optimal values for the most important variables/parameters
[reactor volume 7.92 m3, reactor length 2.83 m, reactor diameter 1.89m.
Simulation Of The Optimum Operating Conditions For A Propylene Glycol Production Unit Using Aspen Hysys Software Alshbuki
Introduction
Modern technological developments are developing rapidly. 2. Under the prevailing conditions of concentrations and
Everything has harnessed the power of computers, from equipment, temperature of the side reactor
services, and factory requirements to lessons. In the discipline of Negligible feedback.
chemical engineering, its use is very broad, ranging from simple 3. The casing fluid flow rate and temperature are treated
effects to more complex situations to illustrate the process of as constants [4].
modeling and simulating a reactor-like process system or tool. Mole balance: application of the law of conservation of mass to all
Propylene glycol is used in processes similar to other glycols. species present in the reaction system,
Propylene glycol is an important raw material for unsaturated Rate of accumulation Rate of Rate of
polyesters, epoxies, and polyurethane resins. The level of use in this Rate of production /
region represents approximately 45% of the total propylene glycol of mass within the = mass flow – mass flow +
consumption. A similar unsaturated polyester is commonly used for depletion of mass
reinforced plastics and surface coatings. Propylene glycol is reactor in out
characterized by excellent density, hygroscopicity, and non-toxicity,
so it is widely used as a hygroscopic agent, antifreeze, lubricant, and
dN A
cleaning agent in food, medicine, and decoration auxiliaries. When
ingested, propylene glycol reacts with fatty acids to form propylene
Species A  V0C0  V0CA  rA V
esters of fatty acids and is mainly used as a food emulsifier;
dt A
Propylene glycol is a suitable detergent for flavoring and coloring. dC A V0
Propylene glycol is generally used as a cleaning agent, humectants,  (C A CA )  rA 
incipient, etc. In pharmaceutical auxiliaries for the preparation of dt V 0

colored ointments and bandages. Propylene glycol is also used as a

cosmetic cleaner and softener due to its good group solubility with dC A V
multiple flavors. Propylene glycol is also used as a wetting agent for 1 (C C )  r  , where 
tobacco, an antifungal agent, a food processing lubricant, and a dt  M A0 A A V0
cleaning agent for food marking items. The anhydrous result of F F
propylene glycol is an effective antifreeze [1].
Propylene glycol is one of the most commonly used moisturizers V0   ii 00 i C i  Vi 0
0
0
with high hydrophilicity and a stabilizing effect on the water
content of the material. It is used in some medicines and cosmetics
to absorb
excess water and retain moisture. The growing use of propylene Similarly for other species
dC B V0
glycol is in the area of dust removal and antifreeze in automobiles.  (C C )  r 
Propylene glycol is produced from propylene oxide by hydrolysis in
B0 B B
the liquid phase with excess water in the presence of sulfuric acid of dt V
little interest as a catalyst [2].
Synthesis method dCC 1
It can be obtained by hydrolysis of Propylene
 r   (CC 0 C
C
)C
oxide: Direct hydration reaction dt
H2SO4
C3H6O + H2O C3H6(OH)2
Propylene oxide and water react in a molar ratio of 1:15, the dC M 1
 (C C )
reaction is carried out at 150-2000 ° C, pressure 1.2-1.4 MPa for 30 dt M
minutes, obtaining a 16% aqueous solution of propylene glycol,  M0
which is evaporated to obtain the final product. Catalytic
Hydrolysis: The reaction begins with catalysis using sulfuric acid or Energy Balance: Applying law of conservation of energy to the
hydrochloric acid. Add 0.5-1.0% sulfuric acid diluted with a 10- reacting system,
15% aqueous solution of propylene oxide and the mixture Rate of Rate of Rate of Rate of
decomposes at 50-70 °C; The hydrolysis is neutralized, Rate of heat accumulation of = energy into – energy out of +
concentrated under reduced pressure, and purified to give the final enthalpy – removal
products. The production method is a method in which propylene energy within the system the system change due to
oxide is decomposed into propylene glycol, which can be through jacket
implemented in a liquid phase. There are catalytic and non- the reactor reaction
catalytic processes in manufacturing processes.  dT dT dT
The catalytic method is a method in which hydrolysis occurs in the N C N C N C N C dT 
presence of 0.5-1% sulfuric acid at 50-70 °C. The non-catalytic

M

process is carried out at high temperatures and pressures (150 to 300

A PA
dt B
PB
dt
C PC
dt PM
dt 
°C, 980 to 2940 kPa) and is used for domestic production [2].
The selection of reactors to be used based on chemical reactions and
various hydrodynamic factors that exist to determine the size of the
 F C T0 T r   FB CP T0 r   FM P T0 Tr 
reactor and how to determine the best-operating conditions are the
 A P 0 A
T
0 B
C
0 PM

problems faced in planning to increase production from the

laboratory scale to the industrial scale. The scale-up process has  FACPA T Tr   FBCPB T Tr   FCCPC T Tr   FM CPM T
traditionally been carried out in stages from a laboratory scale to a Tr 
pilot scale to finally a larger scale. However, this experiment
requires considerable cost, time, and energy to obtain the results of
excellent or optimum operating conditions. Using models and
simulations can reduce the risk of danger, and save time and money
 H RX rAV    UA T T j 
     
in analyzing reactor performance [3].
Mathematical model of CSTR Now, Taking T = Tr (Exit temperature = Reference temperature)
Subsequent assumptions were made in formulating the model.   dT  F F 
1. Differences in heat of reaction, density, heat capacity, and UA are
N C  F T T
C  B0  M0 H  r V   UA T T 
C C
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Simulation Of The Optimum Operating Conditions For A Propylene Glycol Production Unit Using Aspen Hysys Software Alshbuki
neglected  i Pi  dt A0 0   
FA0 M  
P RX A j
reaction temperature ranges. i   PA A
F 
PB
0

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Simulation Of The Optimum Operating Conditions For A Propylene Glycol Production Unit Using Aspen Hysys Software Alshbuki

TUA T   F T T    C  r V 
 H
dT j A0 0 i Pi RX A Water Glaycol Propylen Oxide
 i
dt N i
C
P
1.0000 0.0150
i 0.8000

Mole Fraction
i
Fi 0 0.0100
Where:   and N CV 0.6000

Fraction
0.0050

Mole
i i i
FA 0 0.4000
0.2000 0.0000

0.0000 -0.0050
50 100 150 200
Temperature, °C
Fig. 2: Temperature vs Mole fraction of materials

Figure 3 is quite similar to Figure 2 and shows the relationship

between the tower operating pressure and the concentration of
materials, that is, with an increase in the glycol concentration, the
water concentration decreases, as well as propylene oxide.

Water Glycol Propylen Oxide

1.0000 0.0150

Mole Fraction
Fig. 1: PFD of the propylene glycol production process[5]. Mole Fraction 0.8000 0.0100
Simulation Results and Discussion 0.6000
While running the simulation program and after entering the 0.0050
0.4000
necessary data to perform the simulation, a flow chart of the
production process was created as shown in Figure 1 and Table 1. 0.2000 0.0000
Table 2 shows the balancing result of the substance on the
distillation column. The result of the molar fraction of the produced 0.0000 -0.0050
glycol was about (0.995). 100 110 120
Table 2: Mole balance on the tower. Pressure, Kpa
Streams
Reactor Prods, Ovhd Vap, RecyProds, Glycol, Fig. 3: Pressure vs Mole fraction of materials
Comp. Mole% Mole% Mole% Mole%
1-2C3Oxide 1.29E-02 0.69612 1.67E-02 4.25E-14 Figure 4 shows the relationship between the operating temperature
1-2-C3diol 0.22965 1.37E-09 2.02E-07 0.995001 of the reactor and the conversion rate of propylene oxide in the
normal operating condition and the optimal operating condition. We
H2O 0.757496 0.30388 0.983289 5.00E-03 note that the optimal operating conditions are better than the normal
Figure 2 shows the relationship between the fraction of The operation in terms of operating costs, yield ratio, and equipment
concentration of the products and the reactants and the temperature safety. This is based on the objective function used, which is shown
of the distillation column, i.e. with a decrease in the water as the highest profit. It is equal to the price of the product minus the
concentration with an increase in the concentration of the glycol cost of raw materials and operating expenses.
produced.
Optimized condition Non optimized condition
100
98
% Conversion

96
94
92
90
88
40 50 60 70 80 90 100
Reactor Temperature, C

Fig. 4: Reactor temperature vs conversion ratio

Conclusion
This simulation model is for the production of propylene glycol. A
continuously stirred tank reactor was used to create a product stream
containing approximately 20% propylene glycol, and then a
distillation column was designed to produce a product stream with a
purity of 99.5% propylene glycol. The column also recovers all
propylene glycol fed into the column. The steady-state simulation
results show that the feed flow rate, temperature, and pressure affect

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Simulation Of The Optimum Operating Conditions For A Propylene Glycol Production Unit Using Aspen Hysys Software Alshbuki
the efficiency of the continuously stirred tank reactor. It was
also concluded that the best safe operating conditions and
the most

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Simulation Of The Optimum Operating Conditions For A Propylene Glycol Production Unit Using Aspen Hysys Software Alshbuki
significant profit from the yield are obtained by adjusting the
temperature of the reactor Which is 82.2 °C by applying the
objective function necessary for that and fixing the rest of the
reactor operating variables. Thus we get the highest profitability and
in the safe operation mode of the equipment.
Nomenclature

CA,CB,CC,CM Concentrations of A,B,C and M respectively,

kmol/m3 CA0,CB0,CC0,CM0 Initial concentrations of A,B,C and M
respectively, kmol/m3
NA, NB, NC, NM Moles of A, B, C and M respectively
FA0 ,FB0 ,FC0 ,FM0 Molar feed rates of A,B,C and M respectively,
kmol/hr
MA,MB,MC,MM Molecular weights of A,B,C and M respectively
CPA,CPB,CPC,CPM Heat capacities of A,B,C and M respectively,
J/mol-K
ρA0, ρB0, ρC0, ρM0 Densities of A, B, C and M respectively, g/cc
ΔH Rx Heat of reaction, J/mol
U Overall heat transfer coefficient, MJ/m2-hr-K

References
[1]- Chemicalbook.com. (2010). Propylene glycol | 57-55-6.
[online] Available at:
https://www.chemicalbook.com/Chemical
ProductProperty_EN_ CB8485612.htm.
[2]- Okolie, J.A. (2022). Insights on production mechanism and
industrial applications of renewable propylene glycol.
iScience, 25(9), p.104903.
doi:https://doi.org/10.1016/j.isci.2022.104903.
[3]- Hu, S., Li, J., Wang, Q., & Yang, W. (2022). Design and
optimization of an integrated process for the purification of
propylene oxide and the separation of propylene glycol by-
product. Chinese Journal of Chemical Engineering, 45, 111-
120. https://doi.org/10.1016/j.cjche.2021.04.012
[4]- Vanzara, Piyush & Parsana, Vyomesh. (2005). Modeling and
Simulation of CSTR for Manufacture of Propylene Glycol.

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