POLYMER AND PROCESS ENGINEERING DEPARTMENT

PPE-413L – Process Plant Design Lab

LAB REPORT 4

SIMULATION OF RSTOIC MODEL

SUBMITTED TO: Ms. Nida Abid

SUBMITTED BY: Hiba Zareen

Registration No: 2020-PE-29

INSTRUCTOR: Ms. Nida Abid

Contents
1. Problem Statement:..............................................................................................................................3

2. Introduction.........................................................................................................................................3

3. Property Method:.................................................................................................................................4

4. Procedure:............................................................................................................................................4

5. Input Given:.........................................................................................................................................4

6. Results Obtained..................................................................................................................................8

1. Problem Statement:

Styrene is produced by the dehydrogenation of ethylbenzene. Here we consider an irreversible reaction.

Pure ethylbenzene enters the RStoic reactor with a 100 kmol/hr flow rate at 260°C and 1.5 bar. The
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reactor operates at 250°C and 1.2 bar. We can use the fractional conversion of ethylbenzene equals 0.8.

Using the Peng-Robinson thermodynamic method, simulate the reactor model.

2. Introduction

Ethylbenzene is a colorless, flammable liquid that smells like gasoline. It is naturally found in coal tar and

petroleum and is also found in manufactured products such as inks, pesticides, and paints. Ethylbenzene

is used primarily to make another chemical, styrene. Ethylbenzene is used primarily in the production of

styrene and synthetic polymers. It is used as a solvent; a constituent of asphalt and naphtha; and in

synthetic rubber, fuels, paints, inks, carpet glues, varnishes, tobacco products, and insecticides. It is a

component of automotive and aviation fuels. Direct dehydrogenation of ethylbenzene to styrene accounts

for 85 % of commercial production. The reaction is carried out in the vapor phase with steam over a

catalyst consisting primarily of iron oxide. The reaction is endothermic and can be accomplished either

adiabatically or isothermally.

Reactors with when reaction stoichiometry is known and some or all reactions are at equilibrium. REquil

can model one- and two-phase reactors. RStoic can model reactions occurring simultaneously or

sequentially. In addition, RStoic can perform product selectivity and heat of reaction calculations.

This suggests that ethylbenzene was strongly adsorbed on the Fe3+ acid sites via π-bonding and the

dehydrogenation was initiated by α-H+ abstraction from the ethyl group on Mg2+–O2− basic sites,

followed by C–O–Mg bond formation.

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3. Property Method:

For this problem, we used Peng-Robinson property method. The Peng-Robinson equation of state can be

used to determine the enthalpy and entropy of a fluid or fluid mixture provided that the specific heat of

the pure fluid(s) in the ideal gas state is known as a function of temperature.

4. Procedure:

 Firstly, enter the constituents name and their concentration in feed mixture

 Choose Peng-Robinson property method

 Draw a flowsheet of the system and label the input and output streams

 Enter the input and operating conditions of the reactor.

 Run the simulations and get the results.

5. Input Given:

Figure 1. Names of constituents.

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 Figure 2. Property Method Selection

Figure 3. Block Flow Diagram

Feed Conditions:

Pressure = 1.5 bar

Temperature = 260 C

Flowrate = 100 kmol/hr

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 Figure 4. Feed Conditions

Figure 5. R. Stoic Conditions

Cooler Conditions:

Temperature = 50 C

Pressure = 1 bar

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 Figure 6. Cooling Conditions

Flash Conditions:

Temperature = 100 C

Pressure = 1 bar

Figure 7. Flash Conditions

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6. Results Obtained
Material
Stream Name Units ETHYL-01 HYDROGEN S+H2-C S+H2-H STYRENE
Description
From FLASH COOLER RSTOIC FLASH
To RSTOIC FLASH COOLER
Stream Class CONVEN CONVEN CONVEN CONVEN CONVEN
Maximum Relative Error
Cost Flow $/hr
MIXED Substream
Phase Vapor Phase Vapor Phase Vapor Phase Liquid Phase
Temperature C 260 100 50 250 100
Pressure bar 1.5 1 1 1.2 1
Molar Vapor Fraction 1 1 0.461556 1 0
Molar Liquid Fracti on 0 0 0.538444 0 1
Molar Solid Fracti on 0 0 0 0 0
Mass Vapor Fraction 1 1 0.0458617 1 0
Mass Liquid Fraction 0 0 0.954138 0 1
Mass Solid Fraction 0 0 0 0 0
Molar Enthalpy cal/mol 16920 9020.8 11661.6 22036.7 23179
Mass Enthalpy cal/gm 159.371 295.361 197.715 373.617 221.823
Molar Entropy cal/mol-K -57.8779 -11.9417 -43.1256 -17.344 -72.3143
Mass Entropy cal/gm-K -0.545157 -0.390996 -0.731167 -0.294056 -0.692048
Molar Density mol/cc 3.47E-05 3.23E-05 8.02E-05 2.77E-05 0.00788797
Mass Density gm/cc 0.00368524 0.00098731 0.00472983 0.00163667 0.82424
Enthalpy Flow cal/sec 470001 277579 583082 1.10E+06 445707
Average MW 106.167 30.5417 58.9819 58.9819 104.493
Mole Flows kmol/hr 100 110.776 180 180 69.2243
ETHYL-01 kmol/hr 100 7.18746 20 20 12.8125
STYRENE kmol/hr 0 23.6096 80 80 56.3904
HYDROGEN kmol/hr 0 79.9787 80 80 0.021296
Mole Fractions
ETHYL-01 1 0.0648829 0.111111 0.111111 0.185087
STYRENE 0 0.213129 0.444444 0.444444 0.814605
HYDROGEN 0 0.721988 0.444444 0.444444 0.000307638
Mass Flows kg/hr 10616.7 3383.27 10616.7 10616.7 7233.47
ETHYL-01 kg/hr 10616.7 763.073 2123.35 2123.35 1360.27
STYRENE kg/hr 0 2458.97 8332.12 8332.12 5873.15
HYDROGEN kg/hr 0 161.227 161.27 161.27 0.0429302
Mass Fracti ons
ETHYL-01 1 0.225543 0.2 0.2 0.188053
STYRENE 0 0.726803 0.78481 0.78481 0.811941
HYDROGEN 0 0.0476543 0.0151902 0.0151902 5.93E-06
Volume Flow l/min 48014.7 57112.6 37410.6 108113 146.265
Vapor Phase
Molar Enthalpy cal/mol 16920 9020.8 1237.55 22036.7
Mass Enthalpy cal/gm 159.371 295.361 211.163 373.617
Molar Entropy cal/mol-K -57.8779 -11.9417 -1.25346 -17.344
Mass Entropy cal/gm-K -0.545157 -0.390996 -0.213877 -0.294056
Molar Density mol/cc 3.47E-05 3.23E-05 3.72E-05 2.77E-05
Mass Density gm/cc 0.00368524 0.00098731 0.00021805 0.00163667
Enthalpy Flow cal/sec 470001 277579 28559.9 1.10E+06
Average MW 106.167 30.5417 5.86064 58.9819
Mole Flows kmol/hr 100 110.776 83.08 180
ETHYL-01 kmol/hr 100 7.18746 0.814865 20
STYRENE kmol/hr 0 23.6096 2.29649 80
HYDROGEN kmol/hr 0 79.9787 79.9687 80
Mole Fractions
ETHYL-01 1 0.0648829 0.00980819 0.111111
STYRENE 0 0.213129 0.0276419 0.444444
HYDROGEN 0 0.721988 0.96255 0.444444
Mass Flows kg/hr 10616.7 3383.27 486.902 10616.7
ETHYL-01 kg/hr 10616.7 763.073 86.5121 2123.35
STYRENE kg/hr 0 2458.97 239.183 8332.12
HYDROGEN kg/hr 0 161.227 161.207 161.27
Mass Fracti ons
ETHYL-01 1 0.225543 0.177679 0.2
STYRENE 0 0.726803 0.491234 0.78481
HYDROGEN 0 0.0476543 0.331088 0.0151902
Liquid Phase
Molar Enthalpy cal/mol 20597.2 23179
Mass Enthalpy cal/gm 197.069 221.823
Molar Entropy cal/mol-K -79.0186 -72.3143
Mass Entropy cal/gm-K -0.756031 -0.692048
Molar Density mol/cc 0.00831908 0.00788797
Mass Density gm/cc 0.86949 0.82424
Enthalpy Flow cal/sec 554522 445707
Average MW 104.518 104.493
Mole Flows kmol/hr 96.92 69.2243
ETHYL-01 kmol/hr 19.1851 12.8125
STYRENE kmol/hr 77.7035 56.3904
HYDROGEN kmol/hr 0.031309 0.021296
Mole Fractions
ETHYL-01 0.197948 0.185087
STYRENE 0.801729 0.814605
HYDROGEN 0.00032304 0.000307638
Mass Flows kg/hr 10129.8 7233.47
ETHYL-01 kg/hr 2036.84 1360.27
STYRENE kg/hr 8092.94 5873.15
HYDROGEN kg/hr 0.0631152 0.0429302
Mass Fracti ons
ETHYL-01 0.201073 0.188053
STYRENE 0.798921 0.811941
HYDROGEN 6.23E-06 5.93E-06

The styrene is extracted from the bottom and hydrogen is extracted from the top of the flash separator.

The feed has pure ethylbenzene and styrene is extracted by dehydrogenation. The bottom of the flash

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separator contains 0.213 moles of hydrogen and 0.814 moles of styrene. Whereas, the top contains 0.72

moles of hydrogen and 0.000307 moles of styrene.

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