BATCHREACTOR APPLICATION EXAMPLE

SYNTHESIS REACTOR OF THYMOL

EXAMPLE PURPOSE

The main interest of this example is to use a reactive calculator generated by Simulis Kinetics after the identification
of the reaction scheme of the thymol synthesis. Consequently, the components, the thermodynamic model and the
chemical reactions are automatically provided in the BatchReactor simulation. The cooling device of the reactor is
specified.

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CORRESPONDING BATCHREACTOR FILE BATCHREA_E05_EN - Thymol.pbpr

Reader is reminded that this use case is only an example and should not be used for other purposes. Although this example is based on actual
case it may not be considered as typical nor are the data used always the most accurate available. ProSim shall have no responsibility or liability
for damages arising out of or related to the use of the results of calculations based on this example.

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TABLE OF CONTENTS

1. INTRODUCTION 3
2. REACTION MECHANISM 4
3. COMPONENTS, THERMODYNAMIC MODEL, REACTION MODEL 5
4. SIMULATION 7
4.1. Process description 7
4.1.1. Reactor 7
4.1.2. Cooling device 9
4.1.3. Mixing device 10
4.1.4. Feeds 10
4.1.5. Operating mode 11
4.2. Results 12

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1. INTRODUCTION
Thymol is a phenol contained in the thyme oil and in the volatile essential oils of other plants. It takes the form of
colorless crystals with a specific aromatic smell. It is soluble in alcohols, in fat and oil, but slightly soluble in water. It
is notably used for its antiseptic action, its antibacterial properties and its antifungal effect, as well as to stabilize the
pharmaceutical preparations.

This example deals with the thymol synthesis. The operating mode involves two steps. During the first step, one of
the reactants is fed, and, during the second step, the reaction is continued with no feed.

This example is the second example of a set of three, dealing with the synthesis and the purification of thymol. The
first example: « SIMKIN_E01_EN - Thymol » allows to identify the chemical reactions parameters. The third example:
« BATCHCOL_E01_EN - Thymol » deals with the thymol purification after its synthesis.

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2. REACTION MECHANISM
The reaction mechanism for the thymol synthesis from m-cresol is as follows:

𝑚𝑚– 𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐 + 𝑝𝑝𝑝𝑝𝑝𝑝𝑝𝑝𝑝𝑝𝑝𝑝𝑝𝑝𝑝𝑝𝑝𝑝 → 𝑡𝑡ℎ𝑦𝑦𝑦𝑦𝑦𝑦𝑦𝑦

Namely:

𝐶𝐶7 𝐻𝐻8 𝑂𝑂 + 𝐶𝐶3 𝐻𝐻6 → 𝐶𝐶10 𝐻𝐻14 𝑂𝑂 (R1)

Three competing reactions are taken into account:

 3M2P synthesis :

𝑚𝑚– 𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐 + 𝑝𝑝𝑝𝑝𝑝𝑝𝑝𝑝𝑝𝑝𝑝𝑝𝑝𝑝𝑝𝑝𝑝𝑝 → 3𝑀𝑀2𝑃𝑃

Namely:

𝐶𝐶7 𝐻𝐻8 𝑂𝑂 + 𝐶𝐶3 𝐻𝐻6 → 𝐶𝐶10 𝐻𝐻14 𝑂𝑂 (R2)

 3M5P synthesis:

𝑚𝑚– 𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐 + 𝑝𝑝𝑝𝑝𝑝𝑝𝑝𝑝𝑝𝑝𝑝𝑝𝑝𝑝𝑝𝑝𝑝𝑝 → 3𝑀𝑀5𝑃𝑃

Namely:

𝐶𝐶7 𝐻𝐻8 𝑂𝑂 + 𝐶𝐶3 𝐻𝐻6 → 𝐶𝐶10 𝐻𝐻14 𝑂𝑂 (R3)

 3M4P synthesis :

𝑚𝑚– 𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐𝑐 + 𝑝𝑝𝑝𝑝𝑝𝑝𝑝𝑝𝑝𝑝𝑝𝑝𝑝𝑝𝑝𝑝𝑝𝑝 → 3𝑀𝑀4𝑃𝑃

Namely:

𝐶𝐶7 𝐻𝐻8 𝑂𝑂 + 𝐶𝐶3 𝐻𝐻6 → 𝐶𝐶10 𝐻𝐻14 𝑂𝑂 (R4)

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3. COMPONENTS, THERMODYNAMIC MODEL, REACTION MODEL

The components, the thermodynamic model and the reaction model (reaction scheme and reactions parameters) will
be loaded directly from the « .ReacCalculator » file generated at the end of the « SIMKIN_E01_EN - Thymol »
example. In the calculators editor, delete the default calculator, then click File/Open.

In the Open window, select a Reactive calculator file (.ReacCalculator) as file type.

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In this example SIMKIN_E01_EN - Thymol, the reactions enthalpies have not been identified nor provided. It is then
necessary to indicate that they will be obtained using the standard enthalpies of formation (1 atm, 25°C, perfect gas)
of pure components. Click Edit the chemical reactions of this calculator, and then for each reaction, in the
Reaction heat tab, tick the From standard enthalpies of formation (1 atm, 25°C, perfect gas) option.

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4. SIMULATION

4.1. Process description

4.1.1. Reactor

The reactor used for the thymol synthesis is a monophasic liquid reactor.

The initial conditions are presented in the following table:

Initial conditions
Temperature 25°C
Pressure 12 atm
Initial load
Total load 1 486 kg
Propylene 02% mass
m-cresol 98% mass

The vessel bottom geometry is described hereafter:

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The reactor is made up with glass-lined steel.

The steel thermal conductivity (material #2) is considered to be equal to 52,25 W.m-1.K-1 and the enamel thermal
conductivity (material #1) to 1,161 W.m-1.K-1. The thermal conductivities are specified for each operating step.

The alarms are as follows:

Volume Temperature
Minimum 1l 0°C
Maximum 3 m3 40°C

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4.1.2. Cooling device

The reactor is equipped with a wall heat exchanger (partial-pipe jacket), with the following characteristics:

The thermal fluid used is the same for the two operating steps:

Heat transfer fluid (the same for the two steps)

Type Water
Mass flowrate (initial value) 1 500 kg/h
Inlet temperature 14°C

The water mass flowrate will be automatically adjusted in order to keep constant the reactor temperature as it has
been defined in each operating step.

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4.1.3. Mixing device

The characteristics of the mixing device appear hereafter:

The agitator height applies to the distance between the agitator and the vessel bottom.

The rotation speed of the agitator (60 rpm) is defined in each operating step (same speed for the two steps).

4.1.4. Feeds

A continuous flow of propylene (reactant) is supplied during the first step:

Temperature 25°C
Pressure 12 atm
Propylene flowrate 39 kg/h

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4.1.5. Operating mode

The operating mode is made up with two steps. During the first step, the second reactant (propylene) is added. The
reaction starts. During the second step, the reaction is carried out but without propylene feed. These two steps are
carried out at constant temperature, by acting on the utility fluid flowrate. The operating parameters are given in the
following table:

Parameter First step Second step

Type of step Specified TR with thermal device
Reactor temperature 25°C
Reactor pressure 12 atm
Propylene feed Open Closed
Time elapsed since the Time elapsed since the
Stop event
beginning of the step: 10 h beginning of the step: 30 h

The scenario is presented on the left of the following screenshot and the flowsheet on the right part.

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4.2. Results

The mass fraction of m-cresol decreases throughout the operation, as this reactant is present only in the initial load.
The mass fraction of propylene increases during the first step (10h): as this reactant is fed with a flowrate that exceeds
the quantity consumed, it then accumulates during this period. After the feed stops, it is consumed and disappears.
The mass fractions of the reaction products (thymol, 3M2P, 3M5P, 3M4P) increase all along these two steps.

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The following graph shows the evolution of the water flowrate necessary to keep the reactor isothermal at 25°C. For
7 hours, the necessary flowrate of utility increases as the reaction starts strongly due to the propylene addition. Then
the flowrate decreases, as the m-cresol is consumed decreases, and the reaction slows down. At the beginning of
the second step (i.e. after 10 hours), this change is faster as there is no longer propylene supply.

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