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Mo-Hinh-Hoa - Mo-Phong - Toi-Uu-Hoa-Trong-Cong-Nghe-Hoa-Hoc - Baigiang - Mohinhhoa - (Cuuduongthancong - Com)
Mo-Hinh-Hoa - Mo-Phong - Toi-Uu-Hoa-Trong-Cong-Nghe-Hoa-Hoc - Baigiang - Mohinhhoa - (Cuuduongthancong - Com)
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Mô hình hóa, mô phỏng và tối ưu hóa
ng
co
các quá trình hóa học
an
th
Modeling, simulation and optimization for chemical process
o ng
Instructor: Hoang Ngoc Ha
du
u
Email: ha.hoang@hcmut.edu.vn
cu
Bộ môn QT&TB
Curriculum/syllabi
Seminar group
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Outline
om
• General introduction
.c
– Structure and operation of chemical
ng
engineering systems
co
an
– What is a chemical process?
th
– Motivation examples
ng
• Part I: Process modeling
o
du
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General introduction
om
• Structure of chemical engineering system
.c
ng
co
an
th
o ng
du
u
cu
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General introduction
om
• Conservation laws:
– Give some balance equations such as mass balance (or the molar
.c
number by species), energy balance and momentum equation of the
system under consideration
ng
• Equilibrium thermodynamics
co
– The extensive variables/intensive variables
an
– The laws of thermodynamics
• Reaction engineering
th
– Reaction mechanism
– The rate of a chemical reaction
o ng
• Transport processes
du
– How materials and energy move from one position to another (heat
conductivity, diffusion and convection…)
u
cu
• Biological processes
– Transform material from one form to another (enzyme process) or
remove pollutants (environmental engineering)
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General introduction
om
• References (complements) :
.c
ng
1. Sandler S. I. (1999). Chemical and Engineering
co
Thermodynamics. Wiley and Sons, 3rd edition.
an
2. H.B. Callen. Thermodynamics and an introduction to
thermostatics. JohnWiley & Sons Inc, 2nd ed. New York,
th
1985.
3.
ng
De Groot S. R. and P. Mazur (1962) Non-equilibrium
o
du
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General introduction
om
• Conservation laws:
– Give some balance equations such as mass balance (or the molar
.c
number by species), energy balance and momentum equation of the
system under consideration
ng
• Equilibrium thermodynamics
co
– The extensive variables/intensive variables
an
– The laws of thermodynamics
• Reaction engineering
th
– Reaction mechanism
– The rate of a chemical reaction
o ng
• Transport processes
du
– How materials and energy move from one position to another (heat
conductivity, diffusion and convection…)
u
cu
• Biological processes
– Transform material from one form to another (enzyme process) or
remove pollutants (environmental engineering)
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General introduction
om
Operation of a chemical engineering plant
.c
ng
co
an
th
ng
(Σ)
o
du
u
cu
Dynamical behavior
Copyright © by T. Marlin
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General introduction
om
Oil and gas production plant
.c
ng
co
an
th
o ng
du
u
cu
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General introduction
om
The system may be
.c
ng
∑
Isolated: There is no transfer of
co
mass or energy with the
an
environment
th ∑
o ng
Closed: There may be transfer of
mechanical energy and heat
du
u
cu
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General introduction
om
Question: determinate physical volume of
.c
the following systems?
ng
co
an
th
Gas o ng
du
.
u
QJ
cu
υ A A → υB B A, B
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General introduction
om
What is a chemical process?
.c
Process: A set of actions performed intentionally in order to reach
some result (Longmans Dictionary of Contemporary English)
ng
Processes that involve energy conversion, reaction, separation
co
and transport are called chemical processes (Prof. Erik Ydstie at
an
CMU, USA)
Definition: Chemical processes are a special subclass of
th
processes since their behavior is constrained by a range of
ng
laws and principles which may not apply in other
o
circumstances (mechanical/electrical systems…)
du
Properties:
u
Highly nonlinear
cu
Complex network
May be distributed
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General introduction
om
Chemical processes
.c
ng
co
Thermal conductivity process
an
th
Transport (reaction) process
o ng
du
…
u
cu
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General introduction
om
Why we need informations about dynamical
.c
behavior?
ng
co
Process modeling,
computer
an
Research and development simulation and optimization
th
Process design
Process control
o ng (Σ)
du
Plant operation
u
cu
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Motivation examples
om
Example 1: Gravity-flow tank
.c
ng
F0
co
an
th
The higher the flow rate F̄ , the higher h̄ will be
h
o ng
du
F F
u
cu
om
Example 2: Heat exchanger
.c
ng
Temperature controller
co
Final control element
an
th
Temperature transmitter
o ng
du
u
cu
Thermocouple
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Motivation examples
om
Example 3: Typical chemical plant and control system
.c
¾Two liquids feeds are pumped into
ng
a reactor
co
¾They react to form products
an
¾Reactor effluent is pumped through
a preheater into a distillation
th
o ng To specify the various pieces
of equipment:
du
•Fluid mechanics
u
•Heat transfer
cu
•Chemical kinetics
•Thermodynamics and mass
transfer
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Motivation examples
om
Example 4: Optimization of a silicon process
.c
ng
co
an
th
o ng
du
u
cu
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Motivation examples
om
Example 4: Optimization of a silicon process
.c
ng
co
an
th
o ng
du
u
cu
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Outline
om
General introduction
.c
Structure and operation of chemical engineering
ng
systems
co
What is a chemical process?
an
th
Motivation examples
Part I: Process modeling
o ng
du
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Process modeling
om
Introduction
.c
ng
co
Fundamental laws
an
Continuity equations
th
o ng
Energy equation
du
u
cu
Equations of motion
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Introduction
om
Uses of mathematical models
.c
Can be useful in all phases of chemical engineering, from
research and development to plant operations, and even in
ng
business and economic studies
co
Research and development:
an
Determinating chemical kinetic mechanisms and parameters from
lab. or pilot-plant reaction data
th
Exploring the effects of different operating conditions
Design
o ng
Adding in scale-up calculations…
du
Plant operation
Cheaper, safer and faster
Troubleshooting and processing problems…
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Introduction
om
Scope of course
.c
A deterministic system is a system in which no
ng
randomness is involved in the evolution of states
co
of the system
an
th
A stochastic system is non-deterministic system
o ng
Random effects such as noise…
du
u
∑
cu
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Introduction
om
Principles of formulation
.c
Basis
ng
Fundamental physical and chemical laws such as laws
co
of conservation of mass, energy and momentum
an
Assumptions
th
o ng
Impose limitations « reasonable » on the model
Mathematical consistency of model
du
(degrees of freedom)
Units of all terms in all equations are consistent
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Introduction
om
Solution of the model equations
.c
Initial and/or boundary conditions
ng
Available numerical solution techniques and tools
co
Solutions are physically acceptable…?
an
th
Verification
o ng
du
Real challenge
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Fundamental laws
om
Continuity equations
.c
Total continuity equations (total mass balance)
ng
co
an
th
Component continuity equations (component balance)
o ng
du
u
cu
EXERCISE ?
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Fundamental laws
om
Energy balance
.c
ng
co
an
th
o ng
du
u
cu
EXERCISE ?
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Fundamental laws
om
Equations of motion
.c
³ ´
ng
−
→ d M→
−
v
co
F = dt
an
−
→
th
−
→
Where v = velocity, F = total force and M = mass
o ng
du
d M vi
Fi = dt
EXERCISE ?
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Fundamental laws
om
Consider a system with n components
.c
Number of equations obtained from the
ng
fundamental laws
co
n balance equations by species ⎫
an
⎬ Not independent
1 total mass balance equation ⎭
th
movement)
u
cu
⇒ n + 1 + (3) equations
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Constitutive equations
om
Transport equations
.c
ng
co
an
th
Reaction kinetics of
o ng (bio)chemical reaction…
du
k = k(T, C)
u
cu
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Other equations
om
As we saw, we need equations that tell us how the
.c
physical properties, primarily density and enthalpy,
ng
change with temperature, pressure, and
co
composition to rewrite alternative mathematical
an
models
th
Equations of state o ng
du
u
cu
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Other equations (cont.)
om
In some cases, simplification can be made without
.c
sacrificing much overall accuracy
ng
co
H = Cp T (liquid)
an
H = Cp T + λv (vapor)
th
o ng
Or more complex, Cp is considered as a function of
temperature
du
u
RT
cu
H= Tref
Cp (T )dT
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Other equations (cont.)
om
A polynomial in T is used for Cp
.c
ng
Cp (T ) = A1 + A2 T
co
an
We obtain
th
h i
2 T
o ng
H = A1 T + A2 T2
du
Tref
u
cu
A2 2
= A1 (T − T0 ) + 2 (T − T02 )
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Other equations (cont.)
om
If the mixture is composed of components
.c
(which we know the pure-component
ng
enthalpies) then the total enthalpy can be
co
averaged
an
P N
th
j=1 xj hj Mj
H= ng PN
j=1 xj Mj
o
xj
du
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Other equations (cont.)
om
Liquid densities can be assumed constant in
.c
many systems
ng
Vapor densities usually cannot be considered
co
invariant in many systems and the PVT
an
th
relationship is almost always required.
o ng
The simplest and most often used case is the
du
nM PM
P V = nRT ⇒ ρv = V
= RT
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Examples of mathematical modeling of
chemical process
om
.c
ng
(Distributed) Transport reaction systems
co
an
De Groot S. R. and P. Mazur (1962) Non-equilibrium thermodynamics. Dover Pub. Inc.,
th
Amsterdam.
o ng
du
u
cu
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Examples of mathematical modeling of
chemical process
om
Distributed reaction systems (reactor tubular
.c
for example)
ng
co
an
(Σ) V, Ω
th
Inlet material and/or
energetic flux
o ng dV
n chemical species
P
du
Outlet material
k νk Sk = 0 and/or energetic flux
u
cu
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Examples of mathematical modeling of
chemical process
om
Mass conservation by species
.c
ng
dmk
R R ∂ρk
Total material flux
co
d
dt
= dt V
ρk dV = V ∂t
dV
an
R
th
Jk = vk ρk ν Mk rv dV
V k ng
R R
o
du
∂ρk
⇒ ∂t
= −div(Jk ) + νk Mk rv
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Examples of mathematical modeling of
chemical process
om
P P
∂( k ρk )
= −div( Jk )
.c
∂t k
P
ng
P
Jk
ρ= k ρk
co
v= k
ρ
an
v = ρ−1
th
∂ρ
∂t
= −div(vρ) ng ∂v →
−
o
+ v · ∇v = vdiv(v)
du
∂t
Jck = ρk v
u
cu
Dv
Dt
Jdk = ρk (vk − v) ⇒ Jk = Jdk + Jck
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Examples of mathematical modeling of
chemical process
om
dU
R ∂ρu R
.c
dt
= V ∂t
dV =− Ω
Ju · dΩ
ng
co
∂ρu
∂t
= −divJu
an
th
Ju = ρuv + pv + Jq = ρ (u + pv) v + Jq
ng
| {z }
o
du
=h
u
P P
cu
c 0 d
k hk Jk Jq h J
k k k
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Examples of mathematical modeling of
chemical process
om
Seminar:
.c
ng
Nonisothermal CSTR
co
an
th
Batch reactor
o ng
du
pH systems
u
cu
Distillation column
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Examples of mathematical modeling of
chemical process
om
Seminar:
.c
ng
co
Nonisothermal CSTR
an
th
Batch reactor o ng
du
pH systems
u
cu
Distillation column
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Phương trình dòng
Sự vận chuyển trong thiết bị phản ứng của
om
hỗn hợp phản ứng, bao gồm:
.c
Dòng vật liệu (khối lượng/nồng độ)
ng
Dòng nhiệt năng (năng lượng)
co
Dòng động lượng (xung)
an
th
o ng
Có dòng đối lưu, dòng dẫn, dòng cấp và
du
Dòng đối lưu hoặc dòng dẫn có thể tồn tại độc lập hoặc
đồng thời nhưng chỉ trong một pha
Sự vân chuyển xảy ra qua lớp biên của hai pha là dòng
cấp
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Phương trình dòng
om
Các quá trình vận chuyển trong thiết bị
.c
Dòng đối lưu
ng
Sự thay đổi vị trí trong không gian của mật độ dòng
co
được gọi là đối lưu (dòng vận chuyển vĩ mô)
an
Mật độ dòng đối lưu được biểu thị
th
−
→
j c = Γ−
→
v ng (lượng/thời gian/diện tích)
Dòng dẫn (khuếch tán)
o
du
Chuyển động phân tử trong lòng pha khí hoặc pha lỏng
u
−
→ −−→
j d = −DgradC (lượng/thời gian/diện tích)
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Phương trình dòng
om
Các quá trình vận chuyển trong thiết bị (tt)
.c
Dòng cấp
ng
Sự vận chuyển của đại lượng đặc trưng từ pha này
co
sang pha khác gọi là sự cấp
an
Các quá trình xảy ra giữa các pha thường được mô tả
th
bằng các đại lượng quảng tính
ng
−
→
o
du
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Phương trình dòng
Các quá trình vận chuyển trong thiết bị (tt)
om
Dòng phát sinh
.c
Dòng phát sinh vật chất do phản ứng hóa học
Pm
ng
Gj = νji ri
co
i=1
an
Dòng phát sinh cuả nhiệt năng do phản ứng hóa học
th
o ng
Gi = (−∆Hi )ri
du
Được hình thành do sự thay đổi của áp suất trong hệ, tức
cu
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Phương trình dòng
om
Xét trường hợp hệ tổng quát (đồng thể hay
.c
dị thể) có phản ứng hóa học
ng
co
an
th
Inlet material and/or
energetic flux
o ng dV
n chemical species
P
du
Outlet material
j νij Sj = 0 and/or energetic flux
u
cu
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Phương trình dòng
om
Phương trình cân bằng tổng quát có dạng của
.c
phương trình vi phần riêng phần được
ng
Damköhler thiết lập (1936)
−−→
co
∂Γ −
→
= −div( v Γ) + div(δ gradΓ) − ²f ∆Γ + G
an
∂t
th
o ng
−
→ −
→ Dòng
du
Dòng cấp
jc jd phát sinh
u
cu
Γ = ρ Cj −
→
ρCp T ρ v
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Phương trình dòng
∂Γ −
→ −−→
∂t = −div( v Γ) + div(δ gradΓ) − ²f ∆Γ + G
om
Viết lại các phương trình cân bằng
.c
∂ρ −
→ ? −−→
= −div( v ρ) + div(D gradρ) − β ? f ∆ρ + G
ng
∂t
co
∂Cj →
− −−→
= −div( v C ) + div(D gradC )
an
∂t j j
th
−βj f ∆Cj + Gj
−−→ ng
→
−
o
∂ρCp T
= −div( v ρCp T ) + div(αT gradρCp T )
du
∂t
u
?
−α f ∆ρCp T + G
cu
∂ρ→−v →
− →
− −−→ −→
∂t =
−div( v ◦ ρ v ) + div(ν gradρ v )
→
−
−γf ∆(ρ v ) + G
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Phương trình dòng
∂Γ −
→ −−→
∂t = −div( v Γ) + div(δ gradΓ) − ²f ∆Γ + G
om
Example: xem chương 5, tập 5 (sách Các
.c
quá trình, thiết bị TRONG CÔNG NGHỆ
ng
HÓA CHẤT VÀ THỰC PHẨM, Nguyễn Bin)
co
an
th
Mô hình toán cho hệ khuấy lý tưởng
Chuỗi thiết bị khuấy lý tưởng
o ng
du
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Outline
om
General introduction
.c
Structure and operation of chemical engineering
ng
systems
co
What is a chemical process?
an
th
Motivation examples
Part I: Process modeling
o ng
du
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