Chemical Engineering Modelling

(ENCH610014; ENCH600011)

Lecture 1:
Introduction to Chemical
Engineering Modelling
Muhammad Ibadurrohman, Ph.D (DIC)
Expected Learning Outcomes (ELO)
1 Able to apply knowledge of mathematics and science to solve general engineering problems.
Able to design and develop tools, process systems, and products by accounting for engineering,
2 economic, social, health and safety, energy, environmental, sustainability, and professional ethics
aspects
3 Able to conduct experiments and analyze experimental data
Able to apply mass, momentum, and energy balances, thermodynamics, transport phenomena in
4
process units as well as chemical reaction engineering in the field chemical engineering
5 Able to use software related to the field of chemical engineering
6 Able to communicate effectively in both Indonesian and English, supported by digital literacy skills
7 Able to plan, accomplish, and evaluate tasks according to established standards
Able to think critically, creatively, and innovatively, process intellectual abilities and adapt within
8
multidisciplinary teams
Able to be responsible to society and adhere to professional ethics in solving engineering and
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enterpreneurial problems characterized by innovation
Able to continue to develop themselves to provide alternative solutions to various problems, both
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on a local and global scale
Course Learning Outcomes (CLO)

Upon completing the course, students are able to apply the concepts of
mass, momentum, and energy balances as well as transport phenomena
to formulate mathematical models of chemical engineering systems, and
solve the models with the aid of modern computational tools.
Lesson Learning Outcomes (LLO)
1. Students can formulate mathematical models of physicochcemical systems based on conservation laws and transport
phenomena (first-principles modelling)

2. Students can analyse physicochemical systems based on hierarchy of models

3. Students can numerically solve the models of physicochemical systems in the form of ordinary differential equations
with initial-value problems using a spreadsheet-based tool

4. Students can numerically solve the models of physicochemical systems in the form of ordinary differential equations
with boundary-value problems using a spreadsheet-based tool

5. Students can numerically solve the models of physicochemical systems in the form of elliptic partial differential
equations using a spreadsheet-based tool

6. Students can numerically solve the models of physicochemical systems in the form of parabolic partial differential
equations using spreadsheet-based tool
Syllabus (First Half)
 Lecture 1: Introduction to Chemical Engineering Modelling (LLO 1)

 Lecture 2: Formulation of Phenomenological Models (LLO 1)

 Lecture 3: Model Hierarchy (LLO 2)

 Lecture 4: Ordinary Differential Equations (IVP): Euler and Adam Bashford Methods (LLO 3)

 Lecture 5: Ordinary Differential Equations (IVP): Runge-Kutta Methods (LLO 3)

 Feedbacks

 Group Presentation 2 (LLO 1, LLO 2, LLO 3)

 Mid Exam (LLO 1, LLO 2, LLO 3)

Textbooks and Software
 Textbooks:

 Rasmusson, A., Andersson, B., Olsson, and L., Andersson, R. Mathematical Modelling in Chemical Engineering,
Cambridge University Press, Cambridge, 2014

 Rice, R. G. and Do, D. D. Applied Mathematics and Modeling for Chemical Engineers, John Wiley & Sons, Inc.,
Toronto, 1995

 Chapra, S. C. and Canale, R. P. Numerical Methods for Engineers, 6th Ed, McGraw-Hill Education, New York, 2015

 Konstantinides, A. and Mostoufi, N. Numerical Methods for Chemical Engineers with MATLAB Applications, Prentice
Hall International Series, New Jersey, 1999

 Tools:

 MS Excel (2016 or later)

Course Assessments

Assessments ❑ Assignments are submitted in a PDF file of 3-4 pager report format (describing
 LLO 1: 20% assumptions, model construction, step-by-step calculations, etc.) and a spreadsheet
 LLO 2: 10% file (computational program).
 LLO 3: 20%
❑ Projects are submitted in a PDF file of full report format (describing assumptions,
 LLO 4: 20%
model construction, step-by-step calculations, etc.) and a spreadsheet file
 LLO 5: 10%
 LLO 6: 20% (computational program). Projects are presented in class.

❑ Late submissions are generally not acceptable, except for some valid, verifiable
reasons
Class Arrangements

❑ Materials for the course will be posted in EMAS

❑ Assignments are to be submitted via EMAS

❑ No electronic devices allowed, unless instructed

Mathematical Modelling in Chemical Engineering

 Models are abstractions of real systems and processes

 Mathematical models are tools for engineers and scientists to develop an understanding of
important systems and processes, using mathematical equations

 Development of models always requires both an understanding of the physical/chemical

principles controlling a process and the skills for making appropriate simplifying assumptions

 Models will never be anything other than simplified representations of real processes, but if
the essential mechanisms are included, the model predictions can be accurate
Modelling Procedure

𝑏 𝑐 𝑑
𝐴+ 𝐵 𝐶+ 𝐷
𝑎 𝑎 𝑎

2 𝐹𝐵𝑜 𝑏
𝑑𝑋 𝑘′𝐶𝐴0 1−𝑋 𝐹𝐴𝑜 − 𝑎 𝑋 𝑃
2
=
𝑑𝑊 𝐹𝐴0 1 + 𝜀𝑋 2 𝑃0

𝑑𝑃 𝑣 150 1 −∈ 𝜇 𝑚ሶ 𝑃0 𝑇 𝐹𝑇
=− + 1.75
𝑑𝑊 𝐷𝑝 (𝐴𝑐 )2 𝜌𝑐 ∈3 𝐷𝑝 𝐴𝑐 𝑃 𝑇0 𝐹𝑇0
Laminar Turbulent

𝑑𝑇 𝑈𝑎 𝑇𝑎 − 𝑇 + 𝑟𝐴′ ∆𝐻𝑟𝑥
=
𝑑𝑊 𝜌𝑐 1 −∈ σ 𝐹𝑖 𝐶𝑝,𝑖
How good is the model?
 Accuracy: is the output of the model correct?
 Descriptive realism: are the assumptions valid?
 Precision: are predictions in the form of definite numbers?
 Robustness: is the model relatively immune to errors in the input data?
 Generality: is the model applicable to a wide variety of conditions?
 Fruitfulness: are the conclusions derived from the model useful for development of further
(better) models?
Classic example: Galileo’s gravitation models
Classification of Models

 Mathematical models can be classified based on:

 Grouping into opposite pairs
 Mathematical complexity
 Degree of resolution (scale)
Grouping Models into Opposite Pairs
 Linear versus nonlinear;
 Steady state versus non-steady state;
 Lumped parameter versus distributed parameter;
 Continuous versus discrete variables;
 Deterministic versus stochastic;
 Interpolation versus extrapolation;
 Mechanistic versus empirical;
 Coupled versus not coupled.
Steady State vs Non-steady State
Lumped-parameter vs Distributed-parameter
V
FA 0 − FA
V=
−rA 𝐹𝐴0 FA



V 𝑉 + Δ𝑉

 𝐹𝐴
𝑑𝐹𝐴
𝑉=න
 𝐹𝐴0 𝑟𝐴

Continuous Stirred Plug Flow Reactor

Tank Reactor (CSTR) (PFR)
Lumped-parameter vs Distributed-parameter
Continuous vs Discrete
Interpolation vs Extrapolation
Mathematical Models According to Complexity
Mathematical Models According to Complexity
Mathematical Models According to Scale
Model Formulation based on Physicochemical Phenomena

 Balances and conservation principles

 Transport phenomena models

 Chemical reactor design

Balance and Conservation Principles

Mass
Conservation Energy
Momentum

General Balance:
transport into transport out from
Accumulation Generation Consumption
= system through − system through + −
within system within system within system
boundaries boundaries

net transport in
Accumulation Net generation
= system through +
within system within system
boundaries
 Transport Phenomena Models
transport rate = transport cofficient × driving force
driving force
transport rate =
transport resistance
transport rate
flux = normalised transport rate =
transport area

flux = transport cofficient × gradient

Boundary and/or Initial Conditions

 Selection of an appropriate set of boundary and initial conditions is as important as

formulating the mathematical model

 Generally, a set of 𝑛 boundary and/or initial conditions are required for each 𝑛𝑡ℎ -order

derivative

 Appropriate boundary conditions arise from the actual process or the problem statement

 They essentially are given, or, more often, must be deduced from, physical principles

associated with the problem

Boundary and/or Initial Conditions

 Physical problems that define the boundary conditions are usually mathematical
statements that show that the dependent variable at the boundary is at equilibrium
(Dirichlet / first type), or, if some transport is taking place, that the flux is conserved
at the boundary (Neumann / second type).

 Another type of boundary condition uses interfacial transport coefficients (e.g. heat
transfer or mass transfer coefficients) that express the flux as the product of the
interphase transport coefficient and some kind of driving force (Robin / third type)
Boundary and/or Initial Conditions

Types of boundary conditions:

Boundary and/or Initial Conditions

Common boundary conditions in momentum transport:

Boundary and/or Initial Conditions

Common boundary conditions in energy transport:

Boundary and/or Initial Conditions

Common boundary conditions in mass transport:

Boundary and/or Initial Conditions

At z = 0 → 𝑇 = 𝑇1
𝜕𝑇 𝜕2𝑇 At 𝑧 = 𝐿 →
𝜌𝐶𝑝 =𝑘 2 BC: 𝑇 = 𝑇2
𝜕𝑡 𝜕𝑧
At 𝑡 = 0 → 𝑇(𝑧) = 𝑇𝑎 0<𝑥<𝐿
Phenomenological Models

𝐴→𝐵