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Equilibrium Tutorial2

This document is a tutorial on reactor process simulation focusing on equilibrium reactions in chemical engineering. It covers the fundamentals of chemical equilibrium, modeling techniques, and practical applications such as ammonia synthesis, along with the use of simulation tools like Aspen HYSYS. Key concepts include equilibrium constants, limiting conversion, and strategies to optimize reactor performance.

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Maurice Politis
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4 views14 pages

Equilibrium Tutorial2

This document is a tutorial on reactor process simulation focusing on equilibrium reactions in chemical engineering. It covers the fundamentals of chemical equilibrium, modeling techniques, and practical applications such as ammonia synthesis, along with the use of simulation tools like Aspen HYSYS. Key concepts include equilibrium constants, limiting conversion, and strategies to optimize reactor performance.

Uploaded by

Maurice Politis
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
Available Formats
Download as PDF, TXT or read online on Scribd
You are on page 1/ 14

Introduction to Reactor Process Simulation:

Equilibrium Reactions

Chemical Engineering Tutorial Series

March 25, 2025

Chemical Engineering Tutorial Series Introduction to Reactor Process Simulation:Equilibrium Reactions


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Outline

1 Introduction to Reactor Process Simulation

2 Fundamentals of Chemical Equilibrium

3 Modeling Equilibrium Reactions

4 Limiting Conversion

5 Example: Ammonia Synthesis

6 Conclusion

Chemical Engineering Tutorial Series Introduction to Reactor Process Simulation:Equilibrium Reactions


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Why Simulate Chemical Reactors?

Purpose:
Predict reactor performance
Optimize operating conditions
Reduce experimental costs
Ensure safety
Aspen HYSYS Applications:
Equipment sizing
Process optimization
Troubleshooting

Chemical Engineering Tutorial Series Introduction to Reactor Process Simulation:Equilibrium Reactions


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Equilibrium Reactions: The Basics

Definition: Reactions that reach a state of dynamic balance


Key Characteristics:
Forward and reverse reactions occur simultaneously
Concentrations remain constant at equilibrium
Temperature-dependent
Example:
N2 + 3H2 2NH3

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Chemical Equilibrium Fundamentals

Equilibrium Constant (Keq ):

[Products]c
Keq =
[Reactants]d

Temperature Dependence:
∆G ◦
ln Keq = −
RT
Direction of Reaction:
If Q ¡ Keq : Forward reaction favored
If Q ¿ Keq : Reverse reaction favored

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Common Equilibrium Reactions

Haber Process:

N2 + 3H2 2NH3 ∆H = −92.4 kJ/mol

Esterification:

CH3COOH + CH3OH CH3COOCH3 + H2O

Water-Gas Shift:

CO + H2O CO2 + H2 ∆H = −41.2 kJ/mol

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Gibbs Free Energy Minimization

Principle: System reaches equilibrium at minimum Gibbs energy


Mathematical Expression:

∆G = ∆G ◦ + RT ln Q

At Equilibrium:
∆G = 0
∴ −∆G ◦ = RT ln Keq

Chemical Engineering Tutorial Series Introduction to Reactor Process Simulation:Equilibrium Reactions


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Determining Equilibrium Composition

Step 1: Write material balance equations


Step 2: Express in terms of extent of reaction (ξ)
Step 3: Set up equilibrium expression

[C ]c [D]d
Keq =
[A]a [B]b

Step 4: Solve system of equations numerically

Chemical Engineering Tutorial Series Introduction to Reactor Process Simulation:Equilibrium Reactions


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Understanding Limiting Conversion

Definition: Maximum achievable conversion at equilibrium


Factors Affecting Limiting Conversion:
Temperature
Pressure
Initial concentrations
Stoichiometry
Mathematical Expression:
reactant converted at equilibrium
Xlim = × 100%
initial reactant

Chemical Engineering Tutorial Series Introduction to Reactor Process Simulation:Equilibrium Reactions


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Overcoming Equilibrium Limitations

Le Chatelier’s Principle Applications:


Using excess reactants
Continuous product removal
Pressure manipulation
Temperature optimization
Trade-offs:
Conversion vs. rate
Yield vs. selectivity
Economic considerations

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Case Study: NH Synthesis

Reaction:
N 2 + 3 H2 2NH3

Operating Conditions:
T = 450°C
P = 200 atm
Initial N:H = 1:3
Equilibrium Expression:
2
pNH
Keq = 3
pN pH

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Equilibrium Calculations

Steps in Aspen HYSYS:


1 Select components (N, H, NH)
2 Choose thermodynamic package (e.g., Peng-Robinson)
3 Set up equilibrium reactor
4 Specify feed conditions
5 Run simulation
6 Analyze results:
Conversion achieved
Product composition
Heat duty

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Key Takeaways

Equilibrium reactions reach a dynamic balance


Keq determines extent of reaction
Limiting conversion depends on multiple factors
Process simulation tools aid in reactor design
Optimization requires understanding of trade-offs

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Further Reading

Textbooks:
”Chemical Reaction Engineering” by Levenspiel
”Elements of Chemical Reaction Engineering” by Fogler
Software Documentation:
Aspen HYSYS User Guide
AspenTech Knowledge Base
Journal Articles:
Chemical Engineering Science
Industrial Engineering Chemistry Research

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