???? ?? Multiscale simulation for process development [Ch. 2] in Computational multiscale modeling of fluids and solids by M.O. Steinhauser

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???? ??Multiscale simulationfor process
developmentCh. 2in Computational multiscale
modeling of fluids and solids by M.O. Steinhauser

• Major Interdisciplinary program of the
  integrated biotechnology
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• Youngil Lim (N110), Lab. FACS
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Ch. 2. Multiscale computational material science

• Time and space
• Four-dimensional space-time
• Isaac Newtons Principia (1687) physical
  modeling of the world (calculus differential
  equation with time and space)
• Max Plancks Quantum theory (1900)
• Einsteins Principle of general relativity (1916)

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Ch. 2.2 Material science in the scale
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Ch. 2.2 Material science on multiscale
Reducing Degree of Freedom
Length 12 orders of magnitude (100 1012 )

• Instruments
• TEM (Transmission Electron Microscope)
• - resolution 0.2nm
• SEM (Scanning Electron Microscope)
• - resolution 10nm

• Fig. 2.1 (p32, Steinhauser, 2007).

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Ch. 2.3 Modeling
Model equation Newtons classical mechanics
(continuum-based modeling) - macroscopic
state variables T, P, V, S, F, G, ?, ?ij -
state variables are expressed as functions of x,
y, z, and t. Quantum theory (discrete atom
modeling) - position (r), momentum of
molecules
Fig. 2.6. Galileis method (1638) of using
experiments to test idealizations of
theories which in turn are based on abstract
mathematical principles

• Fig. 2.6 (p38, Steinhauser, 2007).

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Ch. 2.4.2 Structure property paradigm
Microscopic structure determines macroscopic
properties

• Table 2.1 (p47, Steinhauser, 2007).

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Ch. 2.4.4 Numerical modeling and simulation
Microscopic structure determines macroscopic
properties

• Fig. 2.9 (p56, Steinhauser, 2007).

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Ch. 2.4.5 Unification of physical theories
Reductionism in physics
Einstein (1916)
Dirac (1931)
Plank (1900)
Newton (1687)
4 fundamental forces - weak interaction on
quarks - strong interaction on atomic nuclei -
electron-magnetic interaction on charged
particles - gravitational interaction between
astronomic objects
- Which force is the weakest ? - First-principles
electro-magnetic gravity forces - ab
initio quantum theory

• Fig. 2.10 (p57, Steinhauser, 2007).

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Application of MSS (multi-scale simulation)to
p-xylene SMB process development

• Ustinov and Do (2004), Application of density
  functional theory (DFT) to analysis of energetic
  heterogeneity and pore size distribution of
  activated carbons, Langmuir, 20, p3791-3797.