고급전달공정
Advanced Transport Phenomena (ch. 0)
Major: Interdisciplinary program of the integrated biotechnology
Graduate school of bio- & information technology Young-il Lim (N110), Lab. FACS
Young-il Lim (N110), Lab. FACS
phone: +82 31 670 5200 (secretary), +82 31 670 5207 (direct) phone: +82 31 670 5200 (secretary), +82 31 670 5207 (direct)
Fax: +82 31 670 5445, mobile phone: +82 10 7665 5207 Fax: +82 31 670 5445, mobile phone: +82 10 7665 5207
Email:
Email: [email protected][email protected], homepage:, homepage:
http://webmail.hknu.ac.kr/~limyi/index.htm http://webmail.hknu.ac.kr/~limyi/index.htm
Course # Course name Time Room #
Advanced transport phenomena Thu. 9-12 시 N130/N116
objectives
1. To understand momentum, heat and mass transfer, in a unified concept.
2. To understand the Fick’s law, Maxwell-Stefan equations for diffusion, and some applications of mass transport to practical processes
3. Individual study on mass transfer and presentation
Overview
While momentum, heat, and mass transfer developed independently as branches of classical physics long ago, their unified study has found its place as one of the fundamental engineering sciences. This development continues to grow and to find applications in new fields such as biotechnology, microelectronics, nanotechnology, and polymer science.
In this lecture, we will revisit the principles of transport phenomena focused on a molecular level. Main subjects of this lecture are the Fick’s law, Maxwell-Stefan equations for diffusion, and some applications of mass transport to practical processes. EndNote X2 which is used for citing the references is shortly presented in this lecture. The student has to use EndNote X2 to make a homework report. This lecture is given in English.
Method Lecture (O), Seminar (●), Computational practice (O), Factory tour (●), Beam projector (O)
Evaluation Attendance: 8%, homework: 12%, Mid-exam: 50%, Final-exam (presentation): 30%
Text
Main: Transport phenomena, Bird et al., 2nd edition, John Willey & Son, Inc., 2007.
Sub-materials: SIMPAPOS (molecular simulation code), EndNote X2 (reference referring program).
Outline
Week Contents Remarks 1 Introduction (Lecture plan)
2 Ch 0. The subject of transport phenomena
3 Ch. 1. Momentum transport EndNote X3 (program distribution)
4 EndNote program learning I
5 EndNote program learning II with MS word Homework 1: Problems 1C.2, using EndNoe X3 and MS word.
6 Part III. Mass transport. Ch. 17. Diffusivity and mass transport mechanism.
7 Ch. 18. Concentration distributions in solids and Laminar flow 8 Mid-term exam. (Ch. 1, Ch. 17, and Ch. 18)
9 Ch. 19. Equation of change for Multi-component systems
10 Ch. 20. Concentration distributions with more than one independent variable
11 Ch. 23. Macroscopic balances for multi-component systems Homework 2: Problems Ch. 23 12 Application of mass transport 1
13 Application of mass transport 2 Self-problem solving
14 Application of mass transport 3 15 Presentation
Weekly Lecture Plan
An example of a report
Application of data mining to a process in Petro-chemical company, Samsung Total Miso Kim ([email protected]), 200720111
Dept. Chemical engineering, Hankyong National University Gyonggi-do Anseong Jungangno 167, 456-749 Korea
1. Introduction
1.1 What is data mining?
1.2 Aims of this report 1.3 Overview of this report
2. Main processes of Petro-chemical plant of Samsung Total.
2.1 PE and PP processes 2.2 BTX processes 2.3 …
* Each table and each figure have own number and title. Those tables and figures should be well explained in the text.
3. Application of data mining tools 3.1 PE (poly ethylene) process 3.2 Expected attributes
3.3 Main objectives of machine learning technique in the PE process 4. Conclusions
Appendix
A1. Rector flowsheet of PE (poly-ethylene) process A2. …
References
Douglas, J. M. (1998), Conceptual design of chemical processes, McGraw-Hill, p124.
Lim, Y.-I, Son, H.-J. (2007), Multiscale simulation for adsorption process, Comput. Chem. Eng., 45, p234-459.
Ch. 0 The subject of transport phenomena
0.1 What is the transport phenomena?
- Momentum (velocity) - Energy (temperature) - Mass (concentration)
Example: chemical reactor
- Fully coupled momentum, energy and mass transport - Strategies for Multiphysics modeling
Inlet
outlet
Heated cylinder RO OR
R OH
R OH
A 2B
k
Example: Coupled Three phenomena
Momentum
(Navier-Stokes Equations)
Energy
(Convection and Conduction, Heat transfer)
Mass
(Convection and Diffusion, Reaction) Velocity, pressure
Temperature Density, viscosity
Thermal conductivity Heat capacity
Reaction rate
(N
Re=4) (C
A/C
total= 0.02)
reaction rate =r(C
A) (exothermic or endothermic)
Concentration
Example: fully-coupled model
• The momentum transport depends on the energy transport
• The energy transport depends on both momentum and mass transport
• The mass transport depends on both the momentum transport and the energy transport
momentum Heat
Mass
Simultaneous solution approach
Example: fully-coupled model
Momentum : Navier-stokes equations
0
p F
t
T
u u
u
u u
Energy : Convection and Conduction
k T Q C T
t
C
PT
P
u
Mass : Convection and Diffusion
i i
i ii
D c R c
t
c
u
u
T
i g
i
c
T R A E
R
exp
C
iExample: fully-coupled model
Velocity contour in 2D Temperature contour in 2D
Concentration contour in 2D
Ch. 0 The subject of transport phenomena
0.2 Three levels (scales) at which transport phenomena can be studied
- Macroscopic level (momentum, energy, & mass balances) - Microscopic level (equation of change)
- Molecular level (quantum mechanics)
External linage in Multiscale simulation for adsorption problems
Tools for calculation
FS
Fluid dynamics simulation FS
Fluid dynamics simulation
Internal coupling
• Velocity, u: Mm-H-M
• Fluid density, (T): Mm-H
• Viscosity, (T): Mm-H
• Heat capacity, Cp(T): H-H
• Thermal conductivity, k(T): H-H
• Adsorption kinetics, Ri(T): H-M
• Adsorption heat, Q(Ri): M-H
• Axial/radial diffusivity, Di(T): H-M External coupling
• Adsorption isotherms, ni(T, Ci): MS- FS
• Adsorption heat, Q(T): MS-FS
• Pore diffusivity, Dpore: MS-MFS-FS
• Geometry effects of equipments: FS- PS
Momentum
(Mm) Heat (H)
Mass (M)
PS
Process simulation PS
Process simulation MFS
Micro-flow dynamics simulation MFS
Micro-flow dynamics simulation MS
Molecular simulation MS
Molecular simulation
1D Mass balance (1DM) Boundary conditions
(Node model, NM)
Internal coupling
• Operating conditions (, Qi): NM- 1DM
• Design parameters (Lc, Dc, Ni, b):
NM-1DM
• Computational parameters (Nmesh, z,
t):NM-1DM
External coupling (Model parameters)
• Adsorption isotherms, ni(T, Ci): MS- PS
• Mass transfer coefficient, k(T): MS- MFS-PS
• Axial dispersion coefficient, Dax: FS- PS
Molecular force field (MFF, e.g., COMPASS)
Internal coupling
• Molecular formulation: Predefined input (experiment)
• Particle Density, p: MFF
• Specific surface area, A: MFF
• Porosity, p: MFF
• Adsorption heat, Q(T): MFF-GCMC
• Adsorption isotherms, ni(T, pi): MFF-GCMC
• Pore size distribution (PSD): MFF-GCMC
• Pore diffusivity, Dpore(T): MFF-NVT External coupling
• Force field parameters from DFT (density functional theory) or ab-initio methods
Grand Canonical Monte Carlo (GCMC)
NVT molecular dynamics (Canonical ensemble; NVT)
Dissipative particle dynamics (DPD)
Lattice Boltzmann Method (LBM)
Internal coupling (?)
• Pressure drops, p: LBM
• Pore diffusivity, Dp(T): LBM- DPD
External coupling(?)
• Adsorption isotherms, ni(Ci):
MS-MFS
• Pore size distribution: MS-MFS
Material Studio (Accelrys Inc., USA)
Forcite Plus & Sorption modules
COMSOL Multiphysics (Comsol Inc., Sweden)
COMSOL Multiphysics (CFD standard)
FAST-Chrom/SMB (CESE PDE solver)
DFT (GAUSSIAN)
DFT
(GAUSSIAN) MC/MD
(Accelrys) MC/MD
(Accelrys) Coarse-grained particle simulation
Coarse-grained
particle simulation Lattice-Boltzmann simulation Lattice-Boltzmann
simulation
CFD (Comsol/Fluent)
CFD
(Comsol/Fluent) Process model
(FAST-Chrom/SMB) Process model (FAST-Chrom/SMB)
