Acetone

) Acetone also known as propanone, is an organic compound with the formula ( , colourless, low-boiling, flammable and volatile liquid characterized by rapid evaporation. It readily mixes with most organic solvents and mixes completely with water making, a characteristic which has made it desirable to a wide range of markets as a solvent (Australia occupational exposure). About 75% of its world production is used to produce other chemical and 12% is used as a solvent (Dow Chemical Company 2006).

Catalytic Dehydration of Isopropyl Alcohol

Isopropanol is mixed with water and this feed is heated, vapourised and superheated in a heat exchanger, and when transferred to the reactor, acetone is formed. The reactor effluent is cooled and partially condensed in a heat exchanger and sent to a separation unit. In production of acetone by the catalytic dehydration of isopropyl alcohol, 99.9% purity expected and 99.5% of acetone in the product stream must be recovered (citation). Acetone was originally produced as a by-product during the production of phenol, which contained small amounts of benzene. Due to revised government enforced regulations new processes such as Catalytic Dehydration of Isopropanol has been gaining popularity (citation). Although acetone is readily found in human body as a result of natural metabolic processes, it is classified as a low toxin (citation). Australian Department of Health and Human Services permissible exposure limit is 1000 parts per million. External exposure to acetone could be through:

1. Workplace: Exposure to evaporated acetone at workplace is minimal as a result of storage and handling processes.
2. Consumer use: exposure through personal use is small and short of duration. However it is recommended to work with acetone in ventilated space. 3. Environmental release: industrial spills pose significant flammability issues. Levels of acetone in water as low as 1% can create a flammable headspace (citation).

World market for acetone has been growing an average of 4.2% in recent years, mainly due to BPAs 7% since 2010 and is expected to continue this trend till 2012. The current industry price on 99% pure acetone is $20-32.6 per kilogram (Alibaba 2012).

http://www.dow.com/productsafety/finder/acetone.htm#Anchor-Product-49575 http://www.scribd.com/doc/87981824/Acetone-Production-Report

http://www.scribd.com/doc/72017599/Project-1-Acetone http://www.cdc.gov/niosh/docs/81-123/pdfs/0004.pdf

Task Two
The HYSYS simulation represented by Figures 1 and 2 are both assumed to be steady state and require the same equipment before being fed to the reactor. However, the data requirements and the reaction settings are different for each one. The PFR model requires a kinetic reaction setting along as well as the activation energy, the reaction rate constant and the inlet flow rates for each species. The simulation also requires data defining the reactor specification like the length, number and diameter of the catalyst tubes. The pressure drop was not specified as an input data, it was calculated using Ergun equation. HYSYS then outputs the conversion percentage and the exiting stream conditions.

Figure 1. Flow Sheet: Task 2, Part A

Column1 Vapour Fraction Temperature Pressure Molar Flow Mass Flow Liquid Volume Flow Heat Flow Comp Mole Frac (Hydrogen) Comp Mole Frac (H2O) Comp Mole Frac (2Propanol) Comp Mole Frac (Acetone) Heat Flow
Table 1. Simulation Using PFR

FEED 1 C 235 kPa 220 kgmole/h 57.84 kg/h 2674.409779 m3/h 3.313564 kJ/h -14112499.7 0 0.329184 0.66805 0.002766 E_HEATER 720555.7757

Unit

S1 1 350 220 57.84 2674.409779 3.313564 -13391943.96 0 0.329184 0.66805 0.002766 E_REACTOR -1955144.32

PRODUCT 1 350 176.336915 92.034148 2674.415525 4.196519 -11436799.6 0.371537 0.20688 0.048309 0.373275

kJ/h

HYSYS modelling of a Conversion Reactor requires a conversion reaction set and far less input data when compared to a PFR. It can be used when the conversion percentage and pressure drop across the reactor is known. It also requires the exit temperature in order to calculate the duty required to maintain the process at desirable conditions.

Figure 2. Flow Sheet: Task 2, Part B

Column1 Vapour Fraction Temperature Pressure Molar Flow Mass Flow Liquid Volume Flow Heat Flow Comp Mole Frac (Hydrogen) Comp Mole Frac (H2O) Comp Mole Frac (2Propanol) Comp Mole Frac (Acetone) Heat Flow

FEED 1 C 235 kPa 220 kgmole/h 57.84 kg/h 2674.409779 m3/h 3.313564 kJ/h -14112499.7 0 0.329184 0.66805 0.002766 E_HEATER 720555.7757

Unit

S1 1 350 220 57.84 2674.409779 3.313564 -13391943.96 0 0.329184 0.66805 0.002766 E_REACTOR -1955144.32

PRODUCT 1 350 176.336915 92.034148 2674.415525 4.196519 -11436799.6 0.371537 0.20688 0.048309 0.373275

kJ/h

Table 2. Data Using Conversion Reactor

Both PFR and Conversion Reactor are capable of predicting the energy requirements of the process and the composition of the exiting stream. Either could be preferred over the other based on the available data at that stage.

Task Three
In this simulation the plant feed pressure is increased to 2.3 Bars and its temperature is decreased to 32 degrees Celsius. A cooling unit is also added to the simulation, which cools the reactor effluent to 20 degrees Celsius and partially condenses the stream to 1.46 Bars.

Figure 3. Flow Sheet: Task 3

Column1 Unit Vapour Fraction Temperature C Pressure kPa Molar Flow kgmole/h Mass Flow kg/h Liquid Volume Flow m3/h Heat Flow kJ/h Comp Mole Frac (H2) Comp Mole Frac (H2O) Comp Mole Frac (2-Propanol) Comp Mole Frac (Acetone) Heat Flow
Table 3. Data Using Cooling Unit

kJ/h

FEED 0 32 230 57.84 2674.409779 3.313564 -17625191.88 0 0.329184 0.66805 0.002766 E_HEATER 4233247.923

S1 1 350 220 57.84 2674.409779 3.313564 -13391943.9 0 0.329184 0.66805 0.002766 E_REACTOR -1955162.38

PRODUCT 1 350 176.337018 92.033982 2674.40982 4.196509 -11436781.57 0.371536 0.20688 0.048308 0.373275 E_COOLER 3776471.194

COLD_PROD UCT 0.445147 20 146 92.033982 2674.40982 4.196509 -15213252.77 0.371536 0.20688 0.048308 0.373275

The addition of a cooler unit in the downstream as well as the heating unit in the upstream of the process result in high-energy consumption, meaning higher operating costs. As the model suggests in Table 3, the total duty of the system is above . This is much higher than the predicted duty predicted in task 2.

The conversion percentage of the process is the same as task two since the mole fraction of acetone at the product stream is unchanged. If the process is to become more efficient through the method illustrated in task three, the heat from the product stream is used to heat the feed stream and therefore decreasing the heating units duty. However, although this simulation has higher energy consumption it does represent a more realistic simulation in terms of inlet flow temperature. An inlet temperature of 35 degrees Celsius is a more likely entering condition than a entering temperature of 230 degrees Celsius.

Task Four
Limitations The presented simulation in task three is only a very basic estimation of the process plant. In reality, there are many additional variables, which are not accounted for in the system. The most primary being the heat loss and gain, the fluctuation in ambient conditions as well as the process flow. The kinetics for the reverse reaction is not taken into consideration at all in the simulation, which would not be the case in reality. In the simulation, all pipes and instrumentation are considered to be adiabatic. As the reaction takes place at temperatures well above ambient conditions, which are also fluctuating, there is going to be heat loss to the surroundings even with excellent insulation. As a result of this, the energy needed to both increase the temperature and maintain the temperature through the reactor will be higher than what is presented in the results. In this simulation the reaction taking place was assumed to be irreversible. As all reactions are theoretically reversible there will be some inconsistencies in the results. If the reverse reaction kinetics were introduced, the conversion percentage would decrease accordingly. The factor of the reverse reaction is compounded by the fact that the product side of the reaction contains double the moles of gas. Due to the high pressures this would push the reaction in the reverse direction. Critical parameters As pressure is a factor in the degree of conversion obtained, it is considered to be a critical parameter. By increasing the pressure the conversion percentage also increases, this is due to the system being in gaseous phase and an increase in pressure equates to an increase in concentration. The inverse is also true for decreasing the pressure. Due to the reaction being endothermic, energy was needed to maintain the temperature along the length of the reactor. As per Le Chatliers principle, an increase in temperature will push the equilibrium of an equation in the direction of the endothermic reaction. As such it can be determined that temperature is also a critical parameter. Molar flow rate is a direct factor when it comes to conversion rate. Due to the time required for the reaction to occur, molar flow rate can increase or decrease the conversion by changing the residence time. The longer the residence time the more likely the reaction will reach its equilibrium and as such improve the conversion percentage up to a certain extent.