( advanced materials design using simulation engines
TRANSCRIPT
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Prototype of virtual experiments
AMUSEAMUSE( Advanced Materials design Using Simulation Engines )
Hiroyasu TasakiJCII, Doi project
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4. Mar. 2002
Outline
- Introduction
- Lamella structure of semi-crystalline polymers
- Bulk elasticity of PP/elastomer blends
- Interfacial strength of PP/elastomer blends
- Summary
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4. Mar. 2002
Introduction
T. Nomura, T. Nishio, H. Tanaka, K. Mori, Japanese Journal of Polymer Science and Technology, vol.52, N0.2, pp.90-96 (1995))
10µm
20nm
Ultimate Goal : Seamless Zooming !!
1cm
100nm
5nm
10µm
20nm COGNAC
SUSHI
MUFFIN
AMUSEAMUSE is an exploratory project conducting a virtual experimentsby cooperating two or more simulation programs and the platform.Test material : Polypropylene(PP) materials (PP/elastomer blend)
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4. Mar. 2002
Important properties ofPP materials
- Lamella structures of alternating crystalline and amorphous phases.
- Tie molecules related to the molecular weight and tacticity of polypropylene.
- Orientation of the polypropylene crystallite.- Morphology of a polypropylene/elastomer blend.- Conformation at a polypropylene/elastomer interface.
PP material designstiffness
toughness
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c-axis
morphology
crystallite orientation
lamella structure
2.
future work
MUFFIN
COGNAC
SUSHI3.
1.
interfacial property
bulk elasticity
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4. Mar. 2002
1. Lamella structure of semi-crystalline polymers.- Generate the initial semi-crystalline lamella structure
by zooming from SUSHI to COGNAC.- Predict the elasticity of the PP crystal using the model of amorphouslayer.
2. Bulk elasticity of PP/elastomer blends.- Predict the elastic modulus of PP materials by zooming from
SUSHI to MUFFIN.3. Interfacial strength of PP/elastomer blends.- Generate the initial structure of polymer chain at an
interface by zooming from SUSHI to COGNAC.- Study the interfacial properties of PP/elastomer blends. - Predict the mechanical properties of bulk materials using the physical properties at the interface (future work).
AMUSEAMUSE
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4. Mar. 2002
Lamella structure of semi-crystalline polymers Kodama
Calculation of the chain conformation in an amorphous layer (SUSHI).crystal amorphous crystal
0 d x
loop
bridgetail
0.75
0.76
0.77
0.78
0.79
0.8
0.81
0.82
0.02
0.03
0.04
0.05
0.06
0.07
5 5.5 6 6.5 7 7.5 8
totalloop
bridge
tota
l, lo
op bridge
d
Loop bridge fraction for infinite chain.
Parameters :Long period, Crystallinity, Molecular weight, Molecular weight distribution,Branching ...
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4. Mar. 2002
Lamella structure of semi-crystalline polymers Shoji & Aoyagi
Generating lamella structure by using a method of COGNAC.6nm
COGNAC can generate a lamella structure of semi-crystalline polymer using the conformation distribution of loop and bridge obtained by SUSHI,.
Molecular dynamics simulation of the stretching of the lamella structure.
elongation
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4. Mar. 2002
Lamella structure of semi-crystalline polymers Aoyagi
bead-spring model4 chains with 1200 beads
0.000
0.001
0.010
0.100
1.000
0 20 40 60 80 100
LoopLoop(SCF)
nl(m)
m
0.0000
0.0001
0.0002
0.0003
0.0004
0.0005
0 50 100 150 200
BridgeBridge(SCF)
nb(m)
m
0.70
0.75
0.80
0.85
0.90
0.95
1.00
1.05
0 5 10 15 20
Density
Z
crystallayer
amorphouslayer
Density profile
Loop
Bridge
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4. Mar. 2002
Simulation Experiments
Stress-strain curve
Lamella structure of semi-crystalline polymers Shoji
L. Barish, J. Appl. Polymer Sci., 6, 617 (1962)
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4. Mar. 2002
Bulk elasticity ofPP/elastomer blends Noda & Sasaki
Zooming from SUSHI to MUFFIN.
volume fraction of component A
SUSHIMorphology of PP/elastomer blends
MUFFINElastic modulus of the material having some morphology
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4. Mar. 2002
Dispersed
Bicontinuous
Bulk elasticity ofPP/elastomer blends Noda
The only minor component is shown.
WI & NI
Veenstra, H., et al., Polymer, 41, 1817 (2000)
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4. Mar. 2002
c-axis(molecular axis)
High orientational case E1,ave :1100 (MPa)(anisotropic) E2,ave : 58 (MPa)
Random case(isotropic) Eave : 550 (MPa)
Calculation of elasticity of oriented crystallite.
Anisotropic elastic moduli used forthe calculation are obtained by COGNAC.
crystallite
1
2
Bulk elasticity ofPP/elastomer blends Noda
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4. Mar. 2002
Interfacial strength of PP/elastomer blends Yokomizo & Aoyagi
SUSHICalculate the chain conformation at the interface.
COGNACCalculate the interfacial strength at the interface
MUFFINPredict the mechanical properties of bulk materialreflecting the physical properties at an interface.
Interfacial thickness, Chain conformation
Stress-Strain curve
Toughness etc. (Future work)
MUFFINPredict PP/elastomer morphology under shear.
Structure formation under shear
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4. Mar. 2002
Interfacial strength of PP/elastomer blends Aoyagi
A method of generating the initial structure of polymer chainsat an interface by zooming from SUSHI to COGNAC.
COGNACbead-spring model(1bead=1SCF segment)Staggered reflective boundary condition
0.00
0.20
0.40
0.60
0.80
1.00
0 2 4 6 8 10 12 14 16
SCFMD
phi_A
Z
SUSHI1D calculation
Neuman boundary condition
interface
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4. Mar. 2002
χAB = 0.25thin interface
χAB = 0.10thick interface
Effects of polydispersity on the interfacial properties.AB polymer blendsmonodisperse : A100 / B100polydisperse : A55, 550 / B55, 550
interfaceshort chain
long chain
interface
Interfacial strength of PP/elastomer blends Yokomizo
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4. Mar. 2002
Interfacial strength of PP/elastomer blends Yokomizo
Effects of polydispersity on the stress-strain behavior.
monodispersethick interface
polydispersethick interface
monodispersethin interface
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4. Mar. 2002
Interfacial strength of PP/elastomer blends Yokomizo
Simulations Experiments
monodispersethick interface
monodispersethin interface
polydispersethick interface
Kimberly A. Chaffin, Frank S. Bates, et al.,Science 2000, 288, 2187-2190.
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4. Mar. 2002
SummaryBy combining the simulation programs on a platform, practical simulation has become possible to study many phenomena which were difficult to deal with by the conventional method.
COGNACCOGNAC
SUSHISUSHI
MUFFINMUFFIN
Elastic modulus ofsingle component
Multi-phase structure
Interaction parameters
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4. Mar. 2002
Endwledgements:
hemical Innovation Institute (JCII) by the New Energy and elopment Organization (NEDO) under METI's
that
AcknoThis work is supported by the national project, which has been entrusted tothe Japan CIndustrial Technology DevProgram for the Scientific Technology Development for IndustriesCreates New Industries.