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1 MUFFIN - MUltiFarious FIeld simulator for Non-equilibrium system - ( )

2 MUFFIN WG3 - - JCII, - ( ) - ( ) - ( ) - (JSR) - -

3 MUFFIN sec -3 msec -6 sec GOURMET SUSHI MUFFIN -9 nsec PASTA -1 psec -15 fsec COGNAC fm pm nm m mm m

4 MUFFIN

5 MUFFIN - (FDM) : - (FEM) :. - - (D/3D). ( D/3D) or - : -,,,,. - : Navier-Stokes, Stokes, Oseen,,.. - :,. - :, -,

6 MUFFIN SuperField. ( ) - DynamicsManager. - MUFFIN SuperField B.C. Dynamics Manager UDF(XML) MUFFIN API ( ) - MUFFIN -

7 MUFFIN - - cf) XSIL (XML Scientific Interchange) Prof. R.Williams, CACR, Caltech. (Center for Advanced Computing Research)

8 MUFFIN ( ) PhaseSeparation Electrolyte MEMFluid Elastica GelDyna TURBAN shear PhaseSeparation : GelDyna : TURBAN : Elastica : Electrolyte MEMFluid :

9 PhaseSeparation : ψ t v ρ t v α = = = ( ψ p α + v ) + ( L α µ α [ { v + ( v) }] t η ) + K, Stokes flow / t =, K. L

10 =

11 PhaseSeparation FDM t=1 t=4 t= Flory-Huggins t= t= t=1

12 PhaseSeparation FDM

13 ( PhaseSeparation FDM ) Macromolecules, 9, 33 (1996) Macromolecules, 3, 4995 (1997) Macromolecules, 3, 4995 (1997) Macromolecules, 9, 33 (1996) Polymer, 4, 111 (1)

14 J. Electrochem. Soc., 138, 317 (1991) E ( x 1 x ) = κ 1 κ x 1 x 1

15 (csolv-poly) - Poly1 / Poly / solvent (Poly1 ) - PMMA / PS / MEK (PMMA ) (gs ) - Poly1 / Poly /substrate (better for Poly) - PMMA / PS / ODM (better for PS) (E ) - (h ) -

16 Electrolyte 3 FDM FEM Electrolyte

17 Electrolyte FDM t=1 t=1 t=1 t=1 ( )

18 Electrolyte FEM

19 Electrolyte FEM : ( ) E E E E

20 MEMFluid Cα : Cα ( ) = ( vcα ) jα + R1αβ Cβ + Rαβγ CβC t : jα = Lα [ kbt{ Cα + χαβcα Cβ } + ezαcα ( Φ E)] Oseen ( Laplace : [ { v ( v) }] t ) = p + η w + + K } : K = k B T{ Cα + χ αβcα Cβ } α β : Φ = β β β, γ ( v = ) ( ) : j α : L α : Z α : χ αβ : Φ : E : MEMS (Micro Electro Mechanical System), Lab-on-a chip. Micro reactor, TAS (Total Analysis System), Bio chips. γ

21 MEMFluid Y A C 4sec 6sec 8sec 1sec 16cases: Productivity (Pc) of C-ion P=1.,.5,5.,1. vs logr and log P R=1e-3,1e-,1e-1,1. Results: For increase Pc. R >.4: P->1. R <.4: P->1.

22 MEMFluid : ε veo = ςe Helmholtz-Smouluchowski eq. ηw -potential : -1 Poisson-Boltzmann eq. (1-1 electrolyte) ς = k T σ ln[ (8Cεk T ) σ ( 8Cεk B 1 / + + 1) 1 / Ze B BT - ( ) Ze ς / kbt << 1 ς 5( mv ) { σ ς = εκ ZαCα e α 1 / κ = ( ) εk T B : / : l b l = e ( k B 1 Tεl) 3 1 ] : P=1., R=1.

23 Elastica, 3 FEM F d { u ( x) } = d x{ f } i V f V d 1 = G x ) e δ e + ij ij ll d d xρ( x) g u ( x) i K( x) i ( e ) ( ll e ij = 1 ui x j u + x St d d 1 xt i u i ( x) ( e ) ( ) ii + D nin jeij + D 3(ell nin jeij ) + D4nleil nkeik D eijeij f = D1 + 5 j j

24 + + = xy zx yz zz yy xx xy zx yz zz yy xx e e e e e e m m k m k l m k m k l l l n µ µ σ σ σ σ σ σ ( ) ( ) ij ij ik k il l ij j i ll ij j i ii e D e e n D n e ) e n n D (e e n n D e D f = ( ) ( ) = = + = + = = m D m D m k l D l m k n D m k D µ µ

25 Elastica : SUSHI : 1( ) z, x,y x,y, z :

26 Elastica :.µm 1.µm

27 Elastica : Morphology (PP + Elastomer) F = G e ij 1 δ ije d ll + K 1 e kk (a)dispersed (b)bi-continuous (C) by SUSHI Young K = e ij 1 δ ije d 1 e kk ll G + F 1 e kk modulus E analytic-model sphere series bi-continuous Davies sushi sushi 5.99 sushi: volume fraction is reset to and 1 using a threshold value.

28 GelDyna : ς ( v p v s ) = φ p + : ς ( v s v p ) = ( 1 φ ) : [ φ v + ( 1 φ ) v ] = p s p σ ( ) v p : v s : φ : p : ς : σ : k BT d 1 φ = d x[(1 φ ) ln( 1 φ ) + χφ (1 φ ) + ν ( tr v φ F W + φ σ ij = [ φ f m ' ( φ ) f m ( φ )] δ ij + ν ( W ij δ ij ) φ (Flory-Huggins): ( φ ) = (1 φ ) ln( 1 φ ) + χφ (1 φ ) W ij : φ : χ : : ν f m ln 1 φ φ )]

29 GelDyna (DDS) NIPA D 3D

30 TURBAN =TURBidity ANalyzer TURBAN TURBAN : (i) (ii) Maxwell

31 : = 4-7nm - -PE : TURBAN PE

32 MUFFIN MILK ( ) - 3D/D - - NASTRAN BULK FILTER - NASTRAN BULK UDF. HyperMesh UDF GOURMET MeshFieldConvertor (IMPORT/EXPORT_...) -SUSHI

33 udfavs MUFFIN MeshFieldShow (SHOW_...) - - MeshFieldPlot (PLOT_...) - UDF AVS (gnuplot ) ModelingSupporter, analyze_reactor,

34 MUFFIN : SUSHI MUFFIN PASTA COGNAC

35 MUFFIN (MUltiFarious FIeld simulator for Non-equilibrium system) (.1 m 1mm, sec) PhaseSeparation, Electrolyte, MEMFluid, Elastica, GelDyna, TURBAN MUFFIN MUFFIN

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