Spring 2023

Chemical Engineering
Laboratory
CHE 435
Week 2
Process Modeling & Simulation
Week 2

28-Sep-23 2
 Recall
Textbook & References
• Unit Operations of Chemical Engineering, 7th
edition, WL. McCabe, JC. Smith, P Harriot

• Aspen HYSYS: An Introduction to Chemical

Engineering Simulation: For Chemical Engineering
Undergraduate Students, 2013, M.K. Hamid, LAP
LAMBERT Academic Publishing.

• Lecture slides

28-Sep-23 3
Course overview (Main topics) Recall
Section 1: Fundamentals Section 2: Steady state Section 3: Dynamics
Introduction to process Steady state modelling Dynamic modelling &
design & simulations simulations

Introduction to process Equipment for

modelling & simulation
Dynamic
Dynamic CSTR
tank model
model
transportation of fluids

Introduction to Aspen
HYSYS Piping operations Control operations

Thermodynamics & physical Mixing, & heat transfer

properties in process simulation Monitoring in dynamics
operations

Flowsheets and unit Reactor

operations operations

Separation
28-Sep-23 Plantwide processes 4
operations
 Recall
Summary
1. What is chemical process design?
Process design involves a wide range of design activities that include the design
of a simple single unit operation (e.g. reactor) or a design of a whole chemical
process plant.
2. Main steps of chemical process design?

28-Sep-23 5
Process Modeling & Simulation

28-Sep-23 6
What is the Process model?

• A process model is a mathematical representation of a complete system

• Imitates reality in mathematical terms

• Describes system in mathematical terms.

Input
Chemical process Process output

Process model Model output

28-Sep-23 7
Types of Modelling Equations
• Algebraic equations (AEs):
Equations with one or more variables 𝑎𝑥 2 + 𝑏𝑥 + 𝑐 = 0

• Ordinary differential equations (ODEs): 𝑑𝑦

+ 5𝑦 = 𝑒 𝑥
Equations with only one independent variable 𝑑𝑥

• Partial differential equations (PDEs): 𝜕𝑢

+
𝜕𝑢
=0
Equations relating partial derivatives of a 𝜕𝑥1 𝜕𝑥2
multivariable function
28-Sep-23 8
What is the Process simulation?
• Involves solving equations numerically
or analytically to find unknown
properties.

• Examples: Dreams, cartoons,

computer games.

• Experiment with the model to

understand behavior or evaluate
alternative strategies.

• Must accurately reproduce selected

system behaviors

28-Sep-23 9
 Scales of Process Models
Nano Molecular Active sites

Micro Bubbles, drops Particles, eddies

Multiscale simulation

Exchangers,
Meso Reactors, columns
pumps

Petrochemical
Macro Chemical plants
complexes

Mega Environment, soil Atmosphere, seas

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Length and Time Scales for Process Models

10-3

10-9

10-12

28-Sep-23 11
 Main Steps for Process Modelling & Simulation
Fixed reaction temperature, yield etc.? OR Optimum conditions to get an economical
Problem definition
product in a safe way
What is the process, like input, output, any phenomena, significant
Process understanding
variables
A physical picture of a process is transformed into a
Process modelling
mathematical form

Software selection

Solution of model
equations

Models or equations are solved using the codes and methods Model validation
with user-defined variable without extra input variables
Model is validated using experimental data, and model
Simulation study
predictions must agree with experimental data
28-Sep-23 12
 Types of Process models & Simulation
Variables and parameters remain constant and do not change with time, and the laws
Steady-state
of conservation of mass, energy or momentum are applied

Variables change continuously with time; most of the fluctuations are observed during
Dynamic
start-up and shutdown, and the process control can be included

Stochastic & Stochastic: based on random variables as inputs, and have random outputs
deterministic Deterministic: based on specific inputs and have a definite outcome.

A linear model: show a constant rate of change between two variables.

Linear & non-linear
Nonlinear model: show a variable rate of change between two variables.

A method used to model real world systems that can be decomposed into a set of
Discrete-event
logically separate processes that autonomously progress through time

To understand the processes at the molecular level and their relationship with the
Molecular
macroscale processes

28-Sep-23 13
Key Terms in Process Design
• Debottlenecking: The process of identifying and removing bottlenecks or
constraints that limit the performance or capacity of a system, process or
equipment.
• Revamping: The process of improving or upgrading an existing system,
process or equipment to improve its performance, capacity or efficiency.
• Troubleshooting: The process of identifying and diagnosing problems or
issues in a system, process or equipment and taking corrective measures to
resolve them.
• Startup: The process of starting up a system, process or equipment from a
shutdown or idle state, and bringing it to the operational state.
• Shutdown: The process of shutting down a system, process or equipment
in a safe and controlled manner, and bringing it to a shutdown or idle state.
28-Sep-23 14
 Applications of Process Modelling & Simulation (1/2)

Optimization, design,
Debottlenecking
etc.

Steady-state simulation Revamping Heat integration etc.

Process simulation

Steady-state Sensitivity,
operations maintenance etc.

Dynamic simulation Process control Real time optimization

Start up, shut down,

Dynamic operations
operator training

Safety examinations,
Operational failures
design etc.
28-Sep-23 15
 Applications of Process Modelling & Simulation (2/2)
Application Area Model Use and Aim

Feasibility, technical, economical & environmental analyses, optimization & waste

Process Design
minimization.

Analyzing regulatory control strategies, examining dynamics for set point changes or
Process Control disturbances, and developing optimal control strategies for batch and multi-product
operations, as well as for startup and shutdown policies.

Troubleshooting Identifying the probable causes of process deviations and quality problems.

Process safety includes detecting hazardous operating conditions, estimating accidental

Process safety
release events, and evaluating the effects of release scenarios such as fire and explosions.

Operator Instruction on startup and shutdown procedures for normal operations, emergency
training response training, and routine operations training.
28-Sep-23 16
Limitation of Process Modelling & Simulation
1. Only mathematical representation,
no exact behaviour
2. Experimental data are needed for
model validation
3. Assumptions are compulsory due to
which certain aspects are missed
4. A model can only achieve
acceptable accuracy; 100 per cent
accuracy of a model is almost
impossible
5. A model application can be
challenging because of a lack of
expertise and information

28-Sep-23 17
 Common Commercial Process Simulators

Name Source Type Website

Aspen HYSYS* Aspen Tech. Inc. Steady state & dynamic www.aspentech.com

Aspen Plus & Dynamics Aspen Tech. Inc. Steady state & dynamic www.aspentech.com

Symmetry or VMGSim Schlumberger Steady state & dynamic www.software.slb.com

Chemcad Chemstation Inc. Steady state www.chemstations.net

UniSim Design Honeywell Steady state & dynamic www.Honeywell.com

*Will be used in this course

28-Sep-23 18
Summary
Process modeling and simulation imitates reality by mathematically
describing a complete system.

28-Sep-23 19
ASPEN HYSYS
L e t ’s s t a r t !

28-Sep-23 20