Báo cáo môn Mô phỏng và tối ưu hóa các quá trình hóa học - Phần 1 - Hoàng Ngọc Hà
Mô hình hóa, mô phỏng và tối ưu hóa
các quá trình hóa học
Modeling, simulation and optimization for chemical process
Instructor: Hoang Ngoc Ha
Email: [email protected].vn
Bộ môn QT&TB
Curriculum/syllabi
Seminar group
Outline
• General introduction
– Structure and operation of chemical
engineering systems
– What is a chemical process?
– Motivation examples
• Part I: Process modeling
• Part II: Computer simulation
• Part III: Optimization of chemical
processes
General introduction
• Structure of chemical engineering system
(Copyright © by Prof. Paul Sides at CMU, USA)
General introduction
• Conservation laws:
– Give some balance equations such as mass balance (or the molar
number by species), energy balance and momentum equation of the
system under consideration
• Equilibrium thermodynamics
– The extensive variables/intensive variables
– The laws of thermodynamics
• Reaction engineering
– Reaction mechanism
– The rate of a chemical reaction
• Transport processes
– How materials and energy move from one position to another (heat
conductivity, diffusion and convection…)
• Biological processes
– Transform material from one form to another (enzyme process) or
remove pollutants (environmental engineering)
General introduction
• References (complements) :
1. Sandler S. I. (1999). Chemical and Engineering
Thermodynamics. Wiley and Sons, 3rd edition.
2. H.B. Callen. Thermodynamics and an introduction to
thermostatics. JohnWiley & Sons Inc, 2nd ed. New York,
1985.
3. De Groot S. R. and P. Mazur (1962) Non-equilibrium
thermodynamics. Dover Pub. Inc., Amsterdam.
4. Vũ Bá Minh. (tập 4) Kỹ thuật phản ứng. NXB ĐHQG Tp. Hồ
Chí Minh, 2004
5. Nguyễn Bin, (tập 5) Các quá trình hóa học. NXB Khoa học
và Kỹ thuật, 2008
General introduction
• Conservation laws:
– Give some balance equations such as mass balance (or the molar
number by species), energy balance and momentum equation of the
system under consideration
• Equilibrium thermodynamics
– The extensive variables/intensive variables
– The laws of thermodynamics
• Reaction engineering
– Reaction mechanism
– The rate of a chemical reaction
• Transport processes
– How materials and energy move from one position to another (heat
conductivity, diffusion and convection…)
• Biological processes
– Transform material from one form to another (enzyme process) or
remove pollutants (environmental engineering)
General introduction
Operation of a chemical engineering plant
(Σ)
Dynamical behavior
Copyright © by T. Marlin
General introduction
Oil and gas production plant
General introduction
The system may be
Isolated: There is no transfer of
mass or energy with the
environment
∑
∑
∑
Closed: There may be transfer of
mechanical energy and heat
Open: There is mass transfer with
the environment
General introduction
Question: determinate physical volume of
the following systems?
Gas
.
QJ
A, B
υA A →υB B
General introduction
What is a chemical process?
Process: A set of actions performed intentionally in order to reach
some result (Longmans Dictionary of Contemporary English)
Processes that involve energy conversion, reaction, separation
and transport are called chemical processes (Prof. Erik Ydstie at
CMU, USA)
Definition: Chemical processes are a special subclass of
processes since their behavior is constrained by a range of
laws and principles which may not apply in other
circumstances (mechanical/electrical systems…)
Properties:
Highly nonlinear
Complex network
May be distributed
General introduction
Chemical processes
Thermal conductivity process
Transport (reaction) process
…
General introduction
Why we need informations about dynamical
behavior?
Process modeling,
computer
simulation and optimization
Research and development
Process design
(Σ)
Ordinary Differential Equations
Process control
Plant operation
…
(ODEs) or Partial Differential
Equations (PDEs) or
Differential and Algebraic
Equations (DAEs)
Motivation examples
Example 1: Gravity-flow tank
F0
¯
¯
The higher the flow rate F, the higher h will be
h
F
F
Overshoot
F0 = F0(t), h = h(t) and F = F(t)
¯
¯
¯
F0, h and F: steadystate values
How to understand dynamical behavior to design the
system avoiding « Overshoot »?
Motivation examples
Example 2: Heat exchanger
Temperature controller
Final control element
Temperature transmitter
Thermocouple
Motivation examples
Example 3: Typical chemical plant and control system
¾Two liquids feeds are pumped into
a reactor
¾They react to form products
¾Reactor effluent is pumped through
a preheater into a distillation
To specify the various pieces
of equipment:
•Fluid mechanics
•Heat transfer
•Chemical kinetics
•Thermodynamics and mass
transfer
Motivation examples
Example 4: Optimization of a silicon process
The silicon reactor
Motivation examples
Example 4: Optimization of a silicon process
Outline
General introduction
Structure and operation of chemical engineering
systems
What is a chemical process?
Motivation examples
Part I: Process modeling
Part II: Computer simulation
Part III: Optimization of chemical processes
Process modeling
Introduction
Fundamental laws
Continuity equations
Energy equation
Equations of motion
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