Guidelines for Simulating the Production of Acetone via Isopropanol
Dehydrogenation in COCO
This guide provides a step-by-step approach to setting up the simulation in COCO (CAPE-
OPEN to CAPE-OPEN) process simulation software. Follow these instructions carefully
to build an accurate model of the process.
1. Setting Up the Simulation Environment
• Open COCO Simulator and create a new flowsheet.
• Navigate to the Components section and define the chemical species involved:
o Isopropanol (IPA) – Feedstock
o Acetone – Main product
o Hydrogen (H₂) – Byproduct
• Select a suitable thermodynamic model that can handle phase equilibria and
reaction kinetics involving light gases and organic components. Indicate and
justify this choice in your report. Provide appropriate references.
2. Defining the Process Flow
To simulate the acetone production process, set up the following major unit operations:
A. Feed Stream (IPA Supply)
• Define an inlet stream with the given conditions:
o Pressure: 5 atm
o Temperature: 40°C
o Composition: 99.9% IPA (trace impurities can be ignored initially)
o Flow rate: To be determined from material balance calculations
B. Reactor (Fixed-Bed Catalytic Reactor)
• Add a reactor unit (select an appropriate reactor type that allows for a conversion
reaction).
• Specify the operating conditions:
o Temperature: 400°C
o Pressure: 2 atm
• Define the reaction: IPA → Acetone + H2
• Assume a single-pass conversion rate (justify your chosen value based on
literature and reference such sources appropriately).
• Ensure stoichiometric consistency by balancing the molar flow rates of the
components.
C. Heat Exchanger (Energy Recovery)
• Include a heat exchanger after the reactor to cool the reactor effluent.
• The outlet temperature should be adjusted to optimize separation efficiency.
D. Separation System (Distillation Column)
• Add a distillation column to separate acetone (main product) from the unreacted
IPA and hydrogen.
• Specify the required acetone purity (99.5%) in the bottom product.
• Set appropriate pressures and temperatures for the condenser and reboiler.
• Hydrogen should exit as a light gas product from the top.
• Consider if a recycle stream for unreacted IPA is necessary. Indicate and justify
this choice in your report.
3. Process Optimization & Analysis
• Conduct a material balance to determine the required IPA feed rate.
• Perform an energy balance to estimate the heat duties of the reactor, heat
exchanger, and distillation column.
• Optimize reflux ratio and number of stages in the distillation column to achieve
the required acetone purity.
• Ensure all streams have defined flow rates, compositions, temperatures, and
pressures (this information should be compiled into a table for reporting).
4. Simulation Execution & Validation
• Run the simulation and check for convergence issues. There should not be any
errors or warnings in the final simulation- these issues must be addressed before
submission.
• Verify mass and energy balances across all unit operations.
• Perform sensitivity analyses on reaction conversion, feed conditions, and
separation efficiency.
• Compare simulation results with hand calculations to ensure consistency.
5. Reporting the Results
Present your findings in your report, including:
• Flowsheet diagram (PFD) from COCO
• Stream tables with key operating parameters
• Mass and energy balances
• Process optimization insights
• Justification for design decisions
