OCTAプロジェクト：物質の多階層シミュレーション

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おきみちいさやま
7 years ago
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1 SS HPC /10/03 OCTA : 1

2 SS HPC /10/03 OCTA Open Computational Tool for Advanced material technology 8 2

SS HPC 2003 2003/10/03 Advanced Material

com <10-7 m <10-7 sec www.plamedia.co.jp

3 SS HPC /10/03 Advanced Material Technology in Polymer Industry <10-7 m <10-7 sec ~10-4 m 10-3 ~10 3 sec 10-3 m< 0.1sec < 3

4 SS HPC /10/03 CAE 4

5 SS HPC /10/03-5

6 SS HPC /10/03 CAE 6

7 SS HPC /10/03 Computational Tool sec msec sec nsec GOURMET SUSHI MUFFIN PASTA COGNAC psec fsec fm pm nm m mm m Open Structure COGNAC PASTA SUSHI MUFFIN Modeling Platform GOURMET 7

8 SS HPC /10/03 Open source CVS BBS OCTA " NEDO 2002 OCTA JST 8

9 SS HPC /10/03 9 Aug ftp

10 SS HPC /10/03 OCTA Junn-Ren Roan Java (GUI C++ Windows 2000,XP) Linux intelcpu MacOSX AlphaLinux, DigitalUNIX64, IRIX 10

11 SS HPC /10/03 COGNAC sec msec sec nsec psec COGNAC MUFFIN SUSHI PASTA GOURMET fsec fm pm nm m mm m 11

12 SS HPC /10/03 COGNAC United atoms COGNAC 12

13 SS HPC /10/03 PASTA sec msec sec nsec psec PASTA MUFFIN SUSHI COGNAC GOURMET fsec fm pm nm m mm m 13

14 SS HPC /10/03 PASTA Dual-sliplink model Takimoto, Doi) PS 10 6 Mw =2.4 x 10 5 PS reduced 180 η (poise) Mw= 1.8 x 10 5 simulation Z13.4 simulation Z10.0 simulation Z6.5 experiment Z13.4 experiment Z9.9 experiment Z6.5 Mw= 1.2 x shear rate (sec -1 ) 14

15 SS HPC /10/03 SUSHI sec msec SUSHI MUFFIN sec nsec PASTA COGNAC GOURMET psec fsec fm pm nm m mm m SUSHI, φ φ 15

16 SS HPC /10/03 SUSHI A C B A A A B, B 16

17 SS HPC /10/03 Polymer A + Polymer B + Monomer B, System A(N A =10), B(N B =10) solvent(void), surface Volume fraction A:B:void = 0.25 : 0.25 :

18 SS HPC /10/03 MUFFIN sec msec sec nsec psec MUFFIN SUSHI PASTA COGNAC GOURMET fsec fm pm nm m mm m shear 18

19 SS HPC /10/03 M.Sasaki 19

20 SS HPC /10/03 A+B C C sec GOURMET msec sec nsec psec MUFFIN SUSHI PASTA COGNAC GOURMET fsec fm pm nm m mm m 20

21 SS HPC /10/03 UDF(User Definable Format) OCTA GOURMET UDF (,3D ) UDF (User Definable Format) begin{def} spring_system: { spring_const : float [kg/s^2] spring_internal_friction : float [kg/s] mass : float [kg] } end{def} begin{data} spring_system:{0.05, , 0.01} end{data} 21

22 SS HPC /10/03 GOURMET D 22

SS HPC 2003 2003/10/03 Prediction of rheologicalproperties of linear polymers. Analysis of the interfaces of the phase separated structures in ultra thin polymer films.

23 SS HPC /10/03 Prediction of rheologicalproperties of linear polymers. Analysis of the interfaces of the phase separated structures in ultra thin polymer films. Prediction of electro-rheologicaleffect of binaly polymer blends. Analysis of polymer melts confined between nanoscale gap. Molecular dynamics study of poly (ethylene oxide) (PEO) containing LiIsalt. Molecular dynamics simulation of alkane crystallization processes. -Effect of short-chain branching - Micro- and macro-phase separations of AB block copolymer / A and B homopolymers blends. Prediction of elastic properties of thermoplastic elastomer. Simulation study of phase separated structures of blends of long and short block copolymers. Prediction of the domain structure in ternary polymer blend. Inspection of the domain structure for actual polymer blends. Parameterization of the Gay-Bern potential for ncb and molecular dynamics simulation of 5CB. Derivation of coarse-grained potential for polyethylene. Interaction between polymer grafted walls. The simulation of the shrinking process of NIPA gels. - The stress-diffusion coupling model for dynamics of gels - An analysis of loop/bridge ratio of triblockcopolymer. Study of the relation between x parameter and Lennard-Jones parameter. Study of interface strength of polymer blend. The influence of short chain branching on polymer crystallization process. - Molecular dynamics simulation - Estimation of optical transmittance of polymer materials using spherulites growth model. Mechanical properties of topological gel. - Molecular dynamics simulation - Analysis of the structure of polymer blend system. Calculation of elastic modulus of polymer blend. Prediction of strain energy on photo-resist patterns. Prediction of the uniaxial elongational viscosity of polydisperse polystyrene(ps) melt. Shear viscosity of star polymers. Prediction of interfacial tension of an A/B polymer blend. Study of interface strength of polymer blend with polydispersity. PP/Elastomer SUSHI COGNAC SUSHI COGNAC SUSHI interface 23

24 SS HPC /10/03 polydisperse thick interface PP/Elastomer COGNAC monodisperse thick interface monodisperse thin interface (AxBy)z Zooming uniaxial elongation stress (MPa) experiments simulations 24

25 SS HPC /10/03 OCTA / CAE / 25

26 SS HPC /10/03 JST Macro Bio-OCTA Micro Bio-fluid Bio-molecule Bio-interface Bio-gel 26

COGNACのコンセプト $COarse Grained molecular dynamics program developed by NAgoya Cooperation$

$COGNACのコンセプト $COarse Grained molecular dynamics program developed by NAgoya Cooperation$$ COGNAC (COarse-Grained molecular dynamics program by NAgoya Cooperation) ( ), 0 sec -3 msec -6 sec -9 nsec -12 psec -15 fsec GOURMET SUSHI PASTA COGNAC MUFFIN -15-12 -9-6 -3 0 fm pm nm m mm m United atom