MATTU UNIVERSITY
COLLEGE OF ENGINEERING AND TECHNOLOGY
CHEMICAL ENGINEERING DEPARTMENT
CAD
Lecture
Problem Formulation and Optimization in Process Simulation
Ermias A.([Link])
March, 2025/2026
OBJECTIVE (CLO=Course learning Objective)
CLO-1: Formulate and define problems in process simulation.
CLO-2: Identify and analyze flow sheeting and specification problems.
CLO-3 : Apply optimization techniques in process simulation.
CLO-4 : Understand process synthesis and its role in design.
Problem Formulation in Process Simulation
The process of defining inputs, outputs, constraints, and conditions for a simulation
model
Example
Formulating an ethanol production simulation: Define feedstock, reaction
temperature, and separation techniques.
Key Steps in Problem Formulation:
Define the Objective: Examples: Maximize yield, minimize cost, reduce energy consumption.
Identify Process Components: Raw materials, intermediates, products, and by-products.
Specify Process Conditions: Temperature, pressure, flow rates, reaction kinetics.
Establish Constraints: Safety regulations, environmental limits, economic feasibility.
Select Simulation Software: Choose a tool that best fits the process requirements.
Flow Sheeting Problem
A graphical representation of material and energy flows in a chemical process.
Challenges:
Correct sequencing of unit operations.
Ensuring mass and energy balance.
Handling recycle streams effectively.
Specification Problem
The specification problem involves defining sufficient input information to allow
the process simulation to run without ambiguity.
Key Considerations:
Specifying thermodynamic models (e.g., Peng-Robinson, NRTL).
Providing accurate feed compositions and operating conditions.
Ensuring degree of freedom analysis (number of unknowns vs. number of
equations).
Choosing suitable solver methods for iterative convergence.
Example: Specifying the reaction kinetics, pressure, and temperature for methanol
production via catalytic hydrogenation of CO₂.
Optimization Problem
Optimization in process simulation aims to find the best operating conditions to
maximize or minimize an objective function.
Optimization approaches:
Economic optimization: Minimize production cost or maximize profit.
Energy optimization: Reduce energy consumption and improve heat integration.
Environmental optimization: Minimize waste and emissions.
Table : Constraints for optimization of the collector
Optimization Methods: Name Goal Lower Limit Upper Limit
Lower
Weight
Upper
Weight
Importance
A: velocity
Deterministic of air
is in range 1 4 1 1 3
B: Baffle cut is in range 25 50 1 1 3
Stochastic C: Number
is in range 2 6 1 1 3
of baffles
Multi-objective Temperature maximize 306 350.6 1 1 3
pressure
minimize 2.1 88.52 1 1 3
drop
Optimization Problem
Deterministic: use mathematical formulations
Linear Programming (LP)
Nonlinear Programming (NLP)
Mixed-Integer Linear Programming (MILP)
Mixed-Integer Nonlinear Programming (MINLP)
Dynamic Optimization
Stochastic
Genetic Algorithms (GA)
Simulated Annealing (SA)
Particle Swarm Optimization (PSO)
Artificial Neural Networks (ANN) & Machine Learning-Based Optimization
Synthesis Problem
Process synthesis involves designing a chemical process by selecting and
integrating unit operations to achieve the desired production goal.
Key Steps in Process Synthesis:
Identifying possible reaction pathways and raw materials.
Selecting appropriate separation and purification methods.
Integrating heat recovery and utility systems.
Evaluating alternative process routes based on cost, energy, and sustainability.
Example: Synthesizing an alternative process for biodiesel production by
evaluating different catalysts and reaction routes.
Applying
Thermodynamic Methods
A number of design calculations require a knowledge of thermodynamic
properties and phase equilibrium.
In practice, the designer most often uses a commercial physical property
or a simulation software package to access such data.
So that the most appropriate methods can be chosen and their
limitations fully understood.
Vapor-Liquid Equilibrium
Take a mixture of two or more chemicals in a temperature regime where
both have a significant vapor pressure.
The composition of the mixture in the vapor is different from that in the
liquid, which can be used to separate the two chemicals ( distillation).
To calculate this phenomena, we need to predict thermodynamic
quantities such as fugacity, and then perform mass and energy balances
over the system.
If the partial pressure of water at the pan temperature exceeds the
partial pressure of water in the room, the water will evaporate.
Ideal Mixtures in V-L-E
Law of Raoult
Works for liquid in equilibrium with an ideal gases:
defines an ideal mixture of liquids assuming they are solvent.
Pi = xi(l).Pisat
For liquid in equilibrium with a real gas f’i = xi(l)fisat
Law of Henry
Works for liquid in equilibrium with an ideal gases: defines an ideal mixture
of liquids assuming they are solvent. P = x .K
i i(l) i
For liquid in equilibrium with a real gas f’i = xi(l).Hi
Phase Equilibria
Selecting the appropriate thermodynamic model and supplying correct
parameters is a key step in solving a simulation problem.
Modern thermodynamic methods make possible the treatment of very
complex mixtures, including supercritical and subcritical components,
hydrocarbons or polar species, water, etc.
Such calculations are impossible by hand or even with spreadsheets.
However, the user should be aware that only a good understanding of
theoretical bases could ensure reliable results.
Property Methods in Aspen Plus
Equation of State (EOS) Property Methods
• PENG-ROB
• RK-SOAVE
Activity Coefficient Property Methods
• NRTL
• UNIFAC
• UNIQUAC
• WILSON
Property Methods in Aspen Plus
Types of Thermodynamic Models
Do you have any POLAR
components in your system?
NO YES
Are the operating conditions
Use EOS Model YES near the CRITICAL region of the
mixture?
NO
Do you have LIGHT gases or
SUPERCRITICAL components
in your system?
NO YES
Use Activity Coefficient Use Activity Coefficient
Model Model with Henry’s law
Cont.…
Given reliable thermodynamic data, sensible operating conditions, and rigorous equipment models, Aspen
Plus can simulate actual plant behavior. Aspen Plus flowsheet simulation enables us to run many tasks, such
as:
• Conduct “what if” tests;
• Design specification (plant configuration) checks;
• Carry out “de-bottlenecking of constricting parts of a process” studies;
• Perform sensitivity analyses;
• Run optimization investigations.
