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23

In this paper, we report the result of research and development in FY2000 about

“Platform for Designing High Functional Materials”, which is involved in the METI’s

(former governmental organization is MITI) Program for the Scientific Technology

Development for Industries that Creates New Industries.

In chapter 1, the activity of General Investigation and Research Committee, which

was set up to analyze and investigate problems on research and development of

“Platform for Designing High Functional Materials” are reported. And the results of

five subcommittees, which investigate more real problems, and “The Seminar of

Polymeric Materials Design”, which investigates the actual state of development of

polymeric materials are reported. And also investigation reports on the domestic and

foreign state of technology are described.

In chapter 2, the results of each working group (WG) are reported. The outline of

tVio rocnlfo rtf onnln Wfl ie fftn fnllnwinw

WG1 is aiming at the development and applications of coarse-grained molecular

dynamics (MD) methods. The following three main subjects are under study:

[1] A general-purpose coarse-grained molecular dynamics program COGNAC has been

developed. In this year, various useful functions are implemented and the interface

for user extension is designed. Functions for collaborative operation with dynamic

density functional engine are also implemented. “Polymer builder”, a tool

constructing polymer architecture for the input data of COGNAC, is redesigned for

the use with the platform. Three application works are studied and interesting

results are obtained.

[2] Methods for determining the potentials in coarse-grained models from atomistic

models have been developed. A set of potentials for polyethylene has been

determined The molecular structures and density of melt calculated with coarse­

grained model agree with that of atomistic simulation.

[3] The new engines specialized in rheological properties of polymer melts have been

developed. In this year, a shear viscosity of star polymer and an elongation

24

viscosity of linear polydisperse polymer are studied. The results agree well with

experimental results.

During the fiscal year 2000, WG2 developed a multipurpose simulator, SUSI, and a

companion analysis program. Some applications of SUSI were conducted. Meanwhile,

new simulation techniques were also developed.

[1] Development of SUSI

(a) Implementation of SUSI

Functions with the following capacities have been implemented:

• calculating micellar structures

• setting the initial condition as the domairi structure supplied by the

user

• calculating gyration radius

• simulating adsorption dynamics

• simulating dynamics of chemical reactions

(b) Analysis program accompanying SUSI

A program capable of analyzing domain structures using Euler characteristics

was augmented to SUSI.

[2] Applications

(a) Structure of thin polymer films

Phase separation in the presence of solvent evaporation effect was studied.

(b) Structure of polymer blends

Domain morphologies of ternary mixtures were quantitatively characterized by

Euler characteristics.

(c) Size distribution of block copolymer micelles

Size distribution of micelles in solutions was derived from calculating and

analyzing the free energy of isolated micelles.

(d) Domain morphology of block copolymer mixture

Experimental results on the dynamics of mesophase separation were

25

reproduced.

(e) Structure of semicrystalline polymer

Equilibrium structures of semicrystalline polymer were investigated

numerically and analytically.

(f) Structure of HIPS

Salami domains of HIPS were reproduced.

[3] Development of new simulators and new simulation techniques

(a) Micelle simulator

A simulator to investigate micellar distributions was designed.

(b) Simulation technique for polymer rheology based on slip-link model

Slip-link model of gaussian chains was employed to simulate viscoelastic

behavior of polymer systems. It correctly simulated dynamics of entangled

polymer systems.

(c) Simulation technique for interacting polymeric assemblies.

Bispherical coordinates and alternative direction implicit method were

employed to solve the SCF equations. It became possible to calculate

interactions between polymer-coated nanoparticles.

WG3 has been working on the study of spatio-temporal behavior of multi-phase

polymeric systems (—0.1// m to —100 ju m, — sec). We have constructed basic solvers

of the multi-phase dynamics simulator, named MUFFIN, and applied it to some of

industrial problems. MUFFIN is a simulator which can deal with phase ordering

dynamics of multi-component polymeric system under shear flow and/or external

electric fields and deformation dynamics of polymeric solid system. Our aim is

construct a simulator which can predict various material properties depend on internal

structures such as the spatial distribution, average domain size of the dispersed phase.

In this year, we mainly focus on developments of three basic simulators (1-3) and

application to three industrial problems (4-6), as follows.

1) Research and Development of Multi-Fluid Phase Dynamics simulator.

(MUFFIN MFPD)

26

• Confirmation of the validity of the MFPD simulator which deals with phase

separation dynamics of binary-blend system under shear flow and electric fields.

• Development of Finite Element Method (FEM) solvers which can be applied to

multi-fluid systems with any boundary shape.

• Development of a method of combination of MUFFIN with a particle simulator, in

order to simulate Fiber Reinforced Plastic system.

• Research into a Smoothed Particle Hydrodynamics method (SPH).

2) Research and Development of Multi-Solid Phase Dynamics simulator.

(MUFFIN MSPD)

• Development of a simulator deals with equilibrium shape of 3D multi-phase linear

elastic materials under any external stresses or strains. The simulator can deal with

both isotropic and anisotropic elastic materials.

• Development of a simulator deals with phase transition and/or deformation

dynamics of 3D multi-phase non-linear elastic materials (gels) under stress and/or

temperature change.

• Zooming with another simulator, such as SUSI and MFPD, using common UDF.

• For the problem on fractures, we performed the calculation of energy flows (what we

call J-integral) into crack regions.

3) Construction of Transmittance simulator

4) Application to leveling dynamics of liquid-air interface in film coating problems.

Taking into account the effects of a surface tension of liquid-air interface, of the

gravity and, of the evaporation of solvent, we performed simulations of leveling

dynamics of the surface shape. The results obtained using simulation is in

qualitatively agreement with the ones in experiments.

5) Application to phase separation dynamics related to wetting and/or evaporation

phenomena in spin coating problems.

6) Application to shrinking dynamics of gels by temperature change.

Using a stress-diffusion coupling model in spinodal region, we obtained the

temporal slowing down of shrinking process due to the appearance of a surface skin

layer and "bamboo-like" phase separation to swollen and shrunken state.

27

WG4 aims at exemplifying useful application fields of the simulation engines and

the platform developed in our project and degree of expectation for efficient research

and development through making use of the system. Though usefulness of the

simulation engines and the platform is appreciated by oral presentation and paper

submission, we examined accuracy of mechanical, thermal, optical and rheological

properties for polyethylene (HDPE and L-LDPE) in order to judge usefulness of the

engines quantitatively. Elastic modulus and melting point were evaluated with

COGNAC and shear and elongational viscosity with ReX according to plan. While we

determined to predict transmittance directly from the size and distribution of

spherulite with a new engines incorporated into MUFFIN instead of the previous plan

of estimation via empirical relationship between the size and distribution of spherulite

and transmittance.

In WG5, we made a new chemical analysis engine platform, because of solving

slow speed and memory exhausting problems in the last year platform, and we

achieved high speed and low memory use status.

New platform also equipped simple engine program interface which is called UDF

Manager Interface, and we could reduce engine developers' load drastically by adding

old / new program interface source code maker.

Concerning about Graphics functions, we embedded free 2D-plotting software

"GnuPlot" and we modified fundamental API from Java3D to GL4Java for improving

slow speed and memory exhausting.

We also extended UDF construction grammar and we enforced data editing functions

and scripting language "python" libraries.

We indeed made major improving new platform, but new platform still has simple

functions, so we would like to introduce more useful functions into it.

In chapter 3, the result of each university, which is re-entrusted, are reported. The

outline of the results of each university is the following.

28

In Yamagata University, Faculty of Engineering, to develop a material database

which compensats the simulation, we have been performing (i) quantification of

crystallization behavior of polymers under flow, (ii) measurement of properties of

polymers under high pressure, and (iii) investigation of rheological properties of

complex polymeric systems. In this year, the obtained results are the followings: (i)

Thermal analysis of shear induced crystallization was performed by SFTR developed

in this project previously, (ii) Shear flow PVT system which can generate shear flow

under controlled high temperature and high pressure was developed, (iii) Rheological

properties of stylene-butadiene-stylene was measured and relation to the meso-phase

structure was investigated.

The result of research carried out in University of Tokyo, Graduate School of

Frontier Sciences is the following. Polymeric system shows self-assembled higher-

order structures formed by a variety of intramolecular and intermolecular interactions.

The structures and physical properties in nanoscale exert a great influence on the

macroscopic properties. In this project, they aim to investigate the structures and

physical properties in nanoscale to compare the experimental results with theoretical

values derived from computer simulations by the WGl group of Doi project. In the 12th

fiscal year of Heisei, we have developed a novel self-assembling supramolecular gel.

Supramolecules with topological characteristics have attracted a great interest

experimentally and theoretically. A typical example is provided by polyrotaxanes in

which many cyclic molecules are threaded on a single polymer chain and are trapped

by capping the chain with bulky end groups. The polyrotaxane consisting of a-

cyclodextrin and poly(ethylene glycol) (PEG) is well known. In this study, they report a

new kind of gel synthesized from the polyrotaxane in which a PEG chain with large

molecular weight is sparsely included by a-cyclodextrins. By chemically cross-linking

a-cyclodextrins contained in the polyrotaxanes in solutions, we got transparent gels

with good tensibility, low viscosity and large swellability in water. In this gel, the

polymer chains with bulky end groups are neither covalently cross-linked like chemical

gels nor attractively interacted like physical gels, but are topologically interlocked by

29

figure-of-eight cross-links. It is expected that the figure-of-eight cross-links can pass

the polymer chains freely to equalize the ‘tension’ of the threading polymer chains just

like pulleys. Therefore, the nanoscopic heterogeneity in structure and stress may be

automatically equalized in the gel. Then we call this topological gel by figure-of-eight

cross-links a ‘polyrotaxane gel’.

On tensile deformation, the polymer chains in the chemical gel are broken gradually

due to the heterogeneous polymer length between fixed cross-links. On the other hand,

the polymer chain in the polyrotaxane gel can pass through the figure-of-eight cross­

links acting like pulleys to equalize the tension of the polymer chains cooperatively.

Note that the equalization of tensions can occur not only in a single polymer chain, but

also among adjacent polymers interlocked by the figure-of-eight cross-links. We call

this ‘pulley effect’. The physical features of the polyrotaxane gel are supposed to

mainly result from the pulley effect although other noncovalent interactions may

somewhat influence the physical properties.

The polyrotaxane gel is a real example of the sliding gel theoretically investigated so

far and can be regarded as the third gel other than the chemical and physical gels, that

is, a ‘topological gel’ in which the polymer network is interlocked by topological

restrictions. The concept of the polyrotaxane gel is important not only in the creation of

high-performance gels or rubbers, but also as a new framework of artificial molecular

motors based on the sliding motion just like the actin and the myosin.

In University of Tokyo, Institute of Industrial Science, the study aims at revealing

the overall features of viscoelastic phase separation of polymer solutions on a

quantitative level. In particular, we focus on how the molecular weight of a polymer

component and quench depth affect the phase-separation behavior of a typical polymer

solution.

Last year they found that a transient gel can be formed for a deep quench for any

molecular weight of polymer, which induces a drastic change in the phase-separation

behavior. The temperature of the appearance of a transient gel, which they call a

transition temperature (TJ, approaches to a critical temperature (Tc) with an increase

30

in the degree of polymerization N. They found the following simple law: Tc -Tt ocN1/2.

This indicates that Tt approaches to the 0 temperature when AT goes to infinity.

This year they found that there exists another regime showing gellike phase

separation for a very deep quench, in addition to a normal phase-separation and

viscoelastic phase-separation regime. The temperature distance between the 0

temperature and the transition temperature from viscoelastic to gellike phase

separation, Tc - Tgel is found to be proportional to N'1.

They also studied the temperature and concentration dependences of the phase-

separation behavior for a solution of polymer whose molecular weight is 7.06 X 105 and

found the interesting concentration dependence of Tt and Tgel . Tt rapidly increases

with the concentration below 2.91wt%PS, while decreases above it. On the other hand,

TgeI monotonically increases with the polymer concentration. On the basis of these

findings, they discuss the mechanisms of transient gel formation and physical gelation.

In Tokyo Institute of Technology, Graduate School of Science and Engineering, by

performing simulations using the programs for meso-scopic behavior of multicomponet

polymeric systems along with comparing the results with experiments, they examine

how well the programs work. In particular, they will make the examination of

dynamic mean-field simulators developed by the WG2 group of Doi Project. More

specifically, they focus their attention on polymer micelles, phase separation

accompanying with chemical reactions, and polymer interfaces, which are

representative but difficult problems in polymer alloys. They perform experiments to

obtain sets of fundamental data and preliminary tests of simulations for these

properties. The following results have been obtained for respective subjects numbered

as (1), (2), and (3) below.

(1) Polymer micelles by molecular associations

The following studies are carried out as well as further investigation for swollen

micelles. The studies are on a) association structures and rheological properties of

semi-dilute solutions, b) association dynamics, and c) association behavior of polymers

having more complex architectures.

31

An analytical theory proposed for swollen hollow micelles formed near the critical

micelle temperature (cmt) demonstrates the possibility that the anomalous

micellization can take place under less immiscibility between core block and solvent.

To confirm if this has reality, we make simulations using the simulator “SUSI” for

small interaction parameters between the core block and solvent, and find that meta­

stable giant micelles are possibly formed by taking vesicle structure. Further studies

are needed for checking the possibility of hollow micelle formation and its stability.

Association behaviors in semi-dilute solution are investigated by measuring light

scattering and dynamic viscoelasticity for gelation in solutions of poly(methyl

methacrylate) - block-poly(t-butylacrylate) - block - poly(methyl methacrylate)

(PMMA-b-PtBuA) in 1-butanol. The results reveal that the relaxation of gel-network

formed by PMMA associations exhibits the single relaxation spectrum, showing the

typical thermo-reversible gelation. Micellar dynamics, i.e., the frequency of unimer

exchange in micelles, is studied for poly(dimethylsiloxane)-block-polystyrene (PDMS-

b-PS) in selective solvent near cmt by pulsed-field gradient NMR(PFG-NMR).

Theoretical formalism is made for the basis of the present method using PFG-NMR.

More complex association behaviors are studied for PDMA-graft-PMMA in

methanol/water mixed solvent. It follows that the competition of intra- and inter-

molecular associations can control network-structures depending on solution-

preparation process as well as polymer concentration.

(2) Polymerization-induced phase separation

To check the applicability of the simulator “SUSI” to the polymerization-induced

phase separation, they choose the phase separation of A-homopolymer/B-homopolymer

mixtures, where A and B polymers react to make A-B diblock copolymers, and simulate

the time evolution of phase-separated structure. The followings are demonstrated. The

presence of diblock copolymer accelerates the phase separation, and the fusion of

droplets takes place to lead a discontinuous growth of droplet size.

(3) Interface and surface of polymeric systems

Further studies are performed on effects of the additives on the interfacial tension of

polymer/polymer interface. Both of dynamic mean-field calculations (DMF) by “SUSP

32

and the square-gradient theory (SGT) successfully reproduce the experimental results

of interfacial tension for polymer/polymer/additive systems. It is confirmed that SGT

is indicated to be possibly useful as a supporting tool for the speedup of the DMF

simulation.

In Kyoto University, Graduate School of Engineering, The multicomponent polymer

mixtures provide a rich variety of morphologies induced by self-assembly via “complex

phase transition”, which means more than two kinds of phase separation are involved

in a given system. In this study, we aim to explore the phase behaviors and the self­

assembling processes of the complex phase transition in the following two types of

binary mixtures of polystyrene(PS)-Wock-polyisoprene(PI) copolymers: (1) the

constituent copolymers designated as SI-60K and DSI-1 are both compositionaly

almost symmetric, while their molecular weights are different, i.e., the number-

average molecular weights Mn are 6.3 x 104 for SI-60K and 1.0 x 104 for DSI-1. And

(2) the constituent copolymers designated as i-2K and s-3K are nearly equal Mn of

around 1 x 104, while their copolymer composition are different, i.e., the volume

fraction of PS-block fPS are 0.81 for i-2K and 0.21 for s-3K.

(1) Phase behavior of SI-60K/DSI-1 blend

A phase transition involving macrophase separation between SI-60K and DSI-1, and

microphase separation between PS- and Pi-blocks in SI-60K-rich phase was observed

in the SI-60K/DSI-l=20/80(w/w) blend. It should be noted that the PS-block of DSI-1 is

deuterated to obtain the scattering contrast via light scattering and/or neutron

scattering. This mixture was found to cause the macrophase separation between two

block copolymers, even though there is no segregation interaction in terms of %-

parameter. The spinodal decomposition of SI-60K and DSI-1 occurred by quenching the

specimen from 220°C to the temperatures below 185°C.

(2) Phase behavior of i-2K/s-3K blend

A phase transition between the state where macrophase separation preferentially

occurs and that where microphase separation preferentially occurs was observed in the

i-2k/s-3k=50/50(w/w) mixture. The macrophase transition temperature of the mixture

33

was determined to be 130°C. That is, the mixture showed the macrophase separated

structure of i-2k rich droplets with micrometer size dispersed in the s-3k rich matrix at

temperatures above 130°C. However, when the temperature was below 120°C but

above the glass transition temperature of PS-rich phase, i-2k and s-3k mixed on the

molecular level, and formed the PS- and Pi-rich domains with nanometer size.

In Kyoto University, Institute for Chemical Research, they examined viscoelastic

and dielectric properties of entangled polymers.

In recent tube models for entangled chains, a tube representing topological

constraints for the chain dilates with time. This dynamic tube dilation (DTD) has been

considered to be an important mechanism for viscoelastic relaxation. However, the

chain motion itself during the DTD process was not tested experimentally.

For this problem, the study in the last year examined viscoelastic and dielectric

properties of entangled, type-A chains having dipoles parallel along the chain backbone.

Utilizing a fact that the chain motion is differently averaged in these properties, the

study derived a specific relationship between the normalized viscoelastic and dielectric

relaxation functions p(t) and O(t) of the chain in the dilated tube. Specifically, for

monodisperse star chains, the branching point (BP) was assumed to fluctuate with an

amplitude smaller than the dilated tube diameter and the resulting DTD relationship

was written in a simple form, p(t) = [®(t)]1+d with d = 1. This relationship should hold

whenever the tube dilates in a time scale of chain relaxation and the assumption of

short-ranged BP fluctuation is satisfied. For 6-arm star polyisoprenes (PI), the terminal

viscoelastic relaxation was found to be slower than that expected from the dielectric

data through the DTD relationship. This result suggests that the DTD molecular

picture is invalid for the star chains. However, there remained a possibility that a

break-down of the assumption of short-ranged BP fluctuation led to the failure of the

DTD relationship.

Under this background, the study in this year examined viscoelastic and dielectric

properties for a series of star PI having the same arm length Ma but different arm

number q. An entropic penalty for the BP fluctuation increases with increasing q,

and the assumption of short-ranged BP fluctuation should become valid for larger q.

34

Nevertheless, the DTD relationship failed to nearly the same extent for the series of

star PI having various q. This result rules out the above-mentioned possibility.

Thus, the failure of the DTD molecular picture for the star chains was unequivocally

concluded.

Furthermore, an analysis of the dielectric data indicated that this failure results

from a broad distribution of motional modes of the star arm and is intrinsically

related to the star dynamics: The tube dilates to a certain diameter only after the

arm therein equilibrates itself through the constraint release (CR) motion over this

diameter. In long time scales, the diameter expected from the DTD relationship

becomes too large (because of the broad mode distribution) to allow quick CR

equilibration. This result gives an important clue for accurate modeling of the

branched chain dynamics.

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E18-13 ! JOHN HAMILTON, Sandia National Laboratory, Livermore "Grain Boundary Dislocations and Sliding"

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3) R. Hasegawa and M. Doi, Macromolecules, 30, 5490 (1997).

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2) H. F. Guo, S. Packirisamy, N. V. Gvozdic and D. J. Meier, Polymer, 38,785 (1997).

3) S. Urashita, T. Kawakatsu and M. Doi, Prog. Theor. Phys. Suppl., 138, 412 (2000).

4) K. R. Mecke, Phys. Rev. E, 53,4794 (1996).

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4) Jiunn-Ren Roan and Toshihiro Kawakatsu, in preparation.

5) Jiunn-Ren Roan, in preparation.

6) C. J. Hawker and J. M. J. Frechet, J. Am. Chem. Soc., 114, 8405 (1992).

7) Jiunn-Ren Roan, in preparation.

8) K. G. Soga, M. J. Zuckermann, and H. Guo, Macromolecules, 29, 1998 (1996) and

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1) Bunn et al. Trans. Faraday Soc., 50, 1173, (1954).

2) J.M. Maudin Optical Studies of Polymer Morphology, pp.167-264,0.

3) Wunderlich Macromolecular Physics 1, Academic Press (New York), 1973.

4) G.R. Strobl Kytf t)#@, Springer (Tokyo), 1998.

5) s e, ssseaoK), 1998.

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CASE1 ^ CASES

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1) T.Yamaue, T.Taniguchi, and M.Doi, Progress of Theoretical Physics Supplement 138

(2000) 416.

2) T.Yamaue, T.Taniguchi, and M.Doi, AIP Conference Proceedings 519 (2000) 584.

3) T.Yamaue, T.Taniguchi, and M.Doi, Transactions of the Materials Research Society

of Japan 25 [3] (2000) 767.

225

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M 5 i [m]("meter"), [nm]("nano meter"), [mm]("milli meter"), [cm]("centi meter")

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[s] ("second"), [min] ("minute"), [hour] ("hour")

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(M 1 ) f $W###$Molecular_Attributes. Atom_Type[0]. Name = "C"

$Molecular_Attributes.Atom_Type[1]. Name = "H"

(M2) UDF Path <5—(Deep Copy)

mol = $Set_of_Molecules. molecule[10]

mol. Mol_ID = 12

$Set_of_Molecules. molecule[ll] = mol

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7 7 7 F^ IHSHUDFObject(const char *name=^'0

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UDFObject(const UDFObjectfe other)

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"UDFObject () 7^7 F 7 y yvirtual const char *GetName() UDF77d</U^g(#virtual void _Input (istream& is)

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virtual void _0utput (ostream& os)

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virtual void _Input (UDFistream& is)

7 F y y

virtual void _0utput (UDFostream& os)

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uDF^w^y^/zcy F "77^7 7'UDFshort:: UDFshort UDFshort # short ^

/W 7 KUDFint:: UDFint UDFint m int

-OKUDFlong:: UDFlong UDFlong # long

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y KUDFsingle:: UDFsingle UDFsingle# float ^

/<xr ^ KUDFdouble:: UDFdouble UDFdouble # double ^

> KUDFstring:: UDFstring(const char *name=,,,/, char *val-"")

UDFstring #

string UDFstring:: GetValue() string 7s'— 7operator UDFstring:: string()void UDFstring:: SetValue(string val) stringtemplate (class T>class UDFarray:: UDFarray (const char *name=,,,/)

UDFarray #

size t UDFarray::size() STL::<list>M^y 77 Ksize t max UDFarray::size() lsl±void UDFarray::push back(T & x) mrvoid UDFarray:: clear () |Bi±void UDFarray::pop_back()

288

void UDFarray::reserve(size_t n) STL:: <vector>R£i 7 7 vK

size t UDFarray"capacity()T & UDFarray: [operator [] (size t pos) [S]-Lconst T & UDF array: :operator[] (size t pos)vector<T>:[iterator UDFarray::begin() |if]±vector<T>: [iterator UDF array: :end()vector<T>:[iterator UDFarray::rbegin()vector<T>:[iterator UDFarray::rendOvoid UDF array: :resize(size t n, T x = TO) fw]±vector<T>: [iterator UDF array: [erase (vector<T>::iterator it)

fs]±

vector<T>: [iterator UDF array: [erase (vector<T>: [iterator first, vector<T>: [iterator last)voidUDFarray::assign(vector<T>::const_iterator first, vector<T>::const iterator last)void UDF array: :assign(size t n, const T& x = TO) |SJ±vector<T>: [iterator UDF array: [insert (vector<T>::iterator it, const T& x = TO)void UDFarray:[insert(vector<T>::iterator it, size t n, const T& x)void UDFarray:[insert(vector<T>::iterator it, vector<T>::const_iterator first, vector<T>::const iterator last)It###?"bool operator—(const UDFObject& x, const UDFObject& y)bool operator<(const UDFObject& x, const UDFObject& y)

istream& operator »(istream& is, UDFObject& object)

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ostream& operator «(ostream& os, UDFObject& object)UDFistream& operator »(UDFistream& is, UDFObject& object)

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UDFostream& operator «(UDFostream& os, UDFObject& object)

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7 V 7 F^ ##UDFManager(const string &udfname, int mode = READ)

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UDFManager:: ObjectNotFoundExceptionUDFManager:: SymbolNotFoundException ta 76 V 7 b & v'UDFManager::SymbolNotDeterminedException

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UDFManager:: KeyNotFoundExceptionUDFManager:: IndexNotFoundException 7 7 % 7 7 7 b & v'UDFManager::ParseException UDF/^“^i7“UDFManager: :FileIOException JaS UDF 7 tUVW 10

UDFManager::SystemException 7 7 7'7 V 7 -UDFManager:: NotlmplementedException1/3- KMMiisize t totalRecordObool jump(size t recoru no)bool jump(const string &record name)

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bool nextRecordO ^7 3-const string newRecord (const string prefix)

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bool seek(const string &location)

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bool get(const string &location, short &value, const INDEX & index=INDEX0)bool get(const string &location, int & value, const INDEX & index=INDEXQ)bool get(const string &location, long &value,

290

const INDEX & index^INDEXQ)bool get(const string &location, float &value, const INDEX & index=INDEXO)

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bool get(const string Relocation, double & value, const INDEX & index=INDEX())

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short short Value (const string Relocation)int intValue (const string Relocation) 1*1 ±long longValue(const string Relocation) |s]±float float Value (const string Relocation) 1*1 ±double doubleValue(const string Relocation) 1*1 ±string stringValue (const string Relocation) |Wj±vector<short> Re shortArray(const string Relocation)

1*1 ±

vector<int> Re intArray(const string Relocation)

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vector<float> Re floatArray(const string Relocation)

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vector<string> RestringArray (const string Relocation)

bool put(const string Relocation, short Revalue, const

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INDEX & index=INDEXO)bool put(const string &location, int & value, const INDEX & index=INDEXO)bool put(const string &location, long &value, constINDEX & index=INDEXO)

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bool put(const string &location, float &value, const INDEX & index=INDEXO)bool put(const string &location, double & value, const INDEX & index=INDEXO)bool put(const string &location, string & value, constINDEX & index=INDEXO)

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bool put Array(const string Relocation, vector<float> Rearray, const INDEX Re index=INDEX())bool put Array(const string Relocation, vector<double> Rearray, const INDEX Re index=INDEX())bool put Array(const string Relocation, vector<string> Rearray, const INDEX Re index=INDEX())4r- - d' vvector<string> getKeyClass(stringUDFClassName);

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bind IVector3D Vector3d include "Vector3d.h"

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#include "udfobject.h"#include "vector3d.h" class Vector3d; class I Atom;

class lAtom : public UDFObject { public:

lAtomO :UDFObjectO {} virtual ~IAtom() {)virtual const char* GetNameO { return "Atom"; } UDFstring name;Vector3d pos;Vector3d vel;

public:virtual void _lnput(istream& is) (

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from UDFManager import *

zz = UDFManager('simple_test_16xl6xl6_out.key')

zz.totalRecordO

zz. nextRecordO

yy=zz.getIDList('Vertex')

print zz.getLocation('Vertex',l)

zz .p ut(989.7, "fie Id. volume_fraction_fie Id □. value Q", [0,0])

zz.writeQ

print zz.getArray("field.volume_fraction_field[].value□",[0,0])

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Figure 3.5.2-5 Light scattering profile of SI-60K/DSI-1=20/80 blend

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b IC, k X ( h V 7 B n 7 7IV y V ;V)x 7 y "C* 7 ~f 'J y 7 L*„ f# b

q=9,15 OS®Bt±)Sfl-<h1-.B ^nX'h^tzi}\ k ll^xy-t* y/7 7 7-^#.^k>+53-(C

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(Mw/M„ < 1.05) X'ibhZt tmMLfZo xy<ym 2M,=14M, {r #o C 4t bOS® PI

i±, frit n

±12oS® PI tz-7V>rIS*il£jb-J; tm®f63ipttSJe4-ff o/k„ 40"C HintBISMlM

m e’ e” 4-e 3.6.2-i c. g’ &zcs-

03.6.2-2 o HttbolIrOjtgitRo/.iO. E*t*- X e0 teium

353

^1#^ m t:#LT7n v h L/:o

log (mays'1)

El 3.6.2-1 Normalized dielectric constant (top panel) and dielectric loss

(bottom panel) of star PI chains of various arm number q at

40"C. q = 4 (O), 6 (/N), 9 (O), and 15 (O).

im3.6.2-1

Z {Eo-e'}/AE

E'VAEO q #t:q=4,6 (7) M^PI

y h

354

mm pi GVG„ G"/GN(%%m^- r^$(IE3.6.2-2) (i, g# PIO^-K^Z0)AV^ C(7)6(j:,

E't6o L^L, mmPI^%^#f-K^(iq=4,6'r(±a^-'^t6^< q^9^±^:

^62:(±c# 0^m-e#6#j^t:yn- M:^6o K^yn- y -

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rmC^^"C^)69 <b##2;K&o

t*p

^----------------------------------

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$ °° a4D o ^

o 0 4ad

AJ________ t

-10 12 3 4 5

log (ma ,/s ')

[H 3.6.2-2 Normalized storage modulus (top panel) and loss modulus

(bottom panel) of star PI chains of various arm number q at 40°C.

q = 4 (□), 6 (A), 9 (O), and 15 (O).

355

(2) DTD

T## ^ ^ DTD f%#?t (3.6.1-1) it, 0 3.6.2-1,

TmT(7)Z9C#E$tL6o 0(t) (7) Fourier

{Go-G'}/As, G"/AG(±###%X^^ h;l/ {gp,%p} &MWT

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s”(co)}/Ae = Ip>! gp coTp/(l + co2tp2) (3.6.2-lb)

gp is <£ If Tpk = [ip-1 + Tk_l]"' £ VT

G’(co)/Gn = Zptk>! gpgk co2xpk2/(l + co2xpk2) (3.6.2-2a)

G”(to)/GN = Ep k>! gpgk coxpk/(l + co2xpk2) (3.6.2-2b)

d=l (7)#^(DDTD^#^:^G#y:t(7)r.

^(7)"e*6o

(3.6.2-2) El S.6.2-2 b;i/ {gp,Xp} &

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^%T'-^^jt#L/:0^:^El3.6.2-3-6C^fo

(o, o)gpt), DTD^#^: (3.6.22)

M#PI(7)^^ q (^6v4i, q 2(7)^#^:

El3.6.2.3-6"em#$fL/:DTDi:m#^aJ#(0^(±, #

356

log (G

*/G

n)

HI

!og (G

*/G

n)

.earooa<tored6(r(6(f6

3.6.2-3 Comparison of storage and loss moduli data (D and O) of the

4-arm star PI (q = 4) with those expected for the DTD process

(solid and dashed curves).

El 3.6.2-4 Comparison of storage and loss moduli data (D and O) of the

6-arm star PI (q = 6) with those expected for the DTD process

(solid and dashed curves).

357

log (toa,/ s'1)

El 3.6.2-5 Comparison of storage and loss moduli data (□ and O) of the

9-arm star PI (q = 9) with those expected for the DTD process

(solid and dashed curves).

D £fiO OGO 000 OCO o <6o®o^ „ e

HI 3.6.2-6 Comparison of storage and loss moduli data (□ and O) of the

15-arm star PI (15 = 9) with those expected for the DTD process

(solid and dashed curves).

358

(3)

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E PI %n tw t)s tw = (7t2/12)4V4 = O.llT, t^tlhZt-h^'TzZtltZo ZZ-C, T, a#

fl-s pi & 0

N = 28 rofi < iSA-6-o Z^Mfl-SirWE Pi tcov>T, ±E<o J; -) tcftg L ^[/tw/t]1/2 =

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isas (t>te/8) [/tw/t]i,2(ieia) t i/no5*d i± oft) r-? <o> z <, A

(3.6.2-3) gp*>, ®li8cofSft7)s$lTifc^4 tii'fci'J. ;«

PI DTD (3.6.2-1), (3.6.2-2)7)sfg;JS|S$b6"ej$a; L (0

359

3.6.2-8K ^ b & s ,

O o o

log (t/T,.)

IE 3.6.2-7 Plots of dielectric relaxation function O(t) of monodisperse linear PI (N = 28; O), {/tw/t}1/2 (solid line), and 1/N (dashed line) against reduced time t/ie (te = terminal dielectric relaxation time). The DTD picture is valid when O(t) > {/tw/t}1/2, 1/N.

IE 3.6.2-8 Comparison of loss modulus data (O) of monodisperse linear

PI (N = 28; O) with that expected for the DTD process (solid curve).

360

sa-ass PI ic-3v>ri±,tt tw <7>E5to?*$3;-T:-* V , it (s.6.2-3) <o

O^T'liS (S.6.2-3) &#Ef

7)$TSifcv>0 l^u n, # 6 ssoaiii:-3v>tii, zomsmw cr stiicsse

-etoEsiseiifn$$* t6=/t„Na21s-t

ifct, t, r-ft'b, a? [/tw/t]V2 e tv Na2t]U21 ttttStH.

Na = 8 <0 6 fl-KSa PI K-3V>r, [/tw/t]lz2 = [V N12t]1'2): 1/N„t <D(t) 7-9

3.6.2-9 icTP+o faisi$»j»T-i±r(7)aapi

DTD Mia (3.6.2-1), (3.G.2-2W&AL l & v > Z i: t»?JE,v> 71.: S tit v & t)?, C 0*6* t

3.6.2-9 r-ttssn-Bo mot, **s*i#oa$gi$iu3v>T, ht- [/vt]1'2 (3i«) li <P(t) r'-? (O) £•)*£<. (3.6.2-3)) rtW-Sft'fc

V'o

M 3.6.2-9 Plots of dielectric relaxation function O(t) of

monodisperse 6-arm star PI (Na = 8; O), {/tw/t}1/2

(solid line), and 1/Na (dashed line) against reduced

time t/xe (xE = terminal dielectric relaxation time).

The DTD picture is valid when O(t) > {/tw/t}1/2, 1/Na.

361

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= 1.9a)o

t<%, (D

<D(t) a'(rj(± a z

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^^f6(0"e, t<T, "C(±, #:mWCB!^'T#&V'<7)T&&o

fDdr — K5j"^i £* h tfrb t-i§#-n c*tih ^^e"C &>ho CL MM

IMLT,

#*^cTv^C^(±yABC#f6o 2(D^T, mv'g#-7fV

V & ?) 2: #x_ % ft&o -CR#

aA^#3&(Da5^(Dm#r#$a$fL6CR#%^^i-^#x.TAv^ C(7)^^(j:,

^(7)##, gpt), (m 3.6.2-3-e, im

3.6.2-9),

Y. Matsumiya, H. Watanabe, and K. Osaki, Macromolecules, 33(2), 499 (2000).

H. Watanabe, Y. Matsumiya, and K. Osaki, J. Polym. Sci. Part B: Polym. Phys., 38(8),

1024-1036 (2000).

Y. Matsumiya and H. Watanabe, "Further Test of Tube Dilation Process in Star-

Branched cis-Polyisoprene: Role of Branching-Point Fluctuation", Macromolecules,

submitted.

362

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International Symposium on PLATFORM FOR DESIGNING HIGH FUNCTIONAL MATERIALS, June 1&2, 2000,Nagoya

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Fumio Sawa Takeshi Aoyagi Tatsuya Shoji Hiroo Fukunaga Jun-ichi TakimotoMasao Doi

International Symposium on PLATFORM FOR DESIGNING HIGH FUNCTIONAL MATERIALS, June 1&2, 2000,Nagoya

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International Symposium on PLATFORM FOR DESIGNING HIGH FUNCTIONAL MATERIALS, June 1&2, 2000,Nagoya

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Jiunn-Ren Roan Hiroya Kodama Takashi HondaToshihiroKawakatsuMasao Doi

International Symposium on PLATFORM FOR DESIGNING HIGH FUNCTIONAL MATERIALS, June 1&2, 2000,Nagoya

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Hiroshi Morita'toshihiroKawakatsuMasao Doi

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Hiroshi MoritaToshihiroKawakat.suMasao DoiDaisukc Yamaguchi MikihitoTakenaka Takeji Hashimoto

International Symposium on PLATFORM FOR DESIGNING HIGH FUNCTIONAL MATERIALS, June 1&2, 2000,Nagoya

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Phase Inversion Phenomena of ImmiscibleBlends Including Surfactants

Hiroya Kodama Toshihiro Kawakatsu Masao Doi

International Symposium on PLATFORM FOR DESIGNING HIGH FUNCTIONAL MATERIALS, June 1&2, 2000,Nagoya

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Domain Morphology of Ternary Polymer Blends Shinzi Urashita ToshihiroKawakatsuMasao Doi

International Symposium on PLATFORM FOR DESIGNING HIGH FUNCTIONAL MATERIALS, June 1&2, 2000,Nagoya

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Akiyoshi Kuroda TakashiTaniguchi Masao Doi

International Symposium on PLATFORM FOR DESIGNING HIGH FUNCTIONAL MATERIALS, June 1&2, 2000,Nagoya

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Naoki Kobayashi TakashiTaniguchiMasao Doi

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13th International Congress on Rheology, Cambridge, UK

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Takeshi Aoyagi Masao Doi

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Progress of Theoretical Physics"Computational Physics and Related Topics"

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Vol. 519, pp. 247-249 (2000)

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T. YamaueT. TaniguchiM. Doi

Trans. Materials Research Society, Jpn.

Vol. 25 (3), pp.767-770 (2000)

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Proceedings of the XHIth International Congress on Rheology

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Proceedings of the Xlllth International Congress on Rheology

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Europhysics Lett. Vol. 53 (No.l), pp.46-52 (2001)

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Jiunn-Ren Roan,T. Kawakatsu

Phys. Rev. Lett. Feb. 2001, p- 1027

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J. Phys. Soc. Jpn. appeared inVol.70 (No.3) (2001)

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PolymerComposites

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Description of uniaxial, biaxial, and planar elongational viscosities of polystyrene melt by the K-BKZ model

A. NishiokaT. TakahashiY. MasubuchiJ. TakimotoK. Koyama

J. Non-Newtonian Fluid Mech.

Vol.89,pp.287-301(2000)

Homogeneous and Blended ER Fluids with Polyether Derivatives

K. Miganawa,S. Masuda,N. Gohko,K. Koyama,M. Tanaka

Proc. of the 7th Int’l Conference on Electro- Rheological Fluids Macneto- Rheological Suspensions

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The Mechanism of ER Effect Induced by Attaching Flocked Fabrics on Electrodes

Y. KatoY. MasubuchiJ. TakimotoK. Koyama

Proc. of the 7th Int’l Conference on Electro- Rheological Fluids Macneto- Rheological Suspensions

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Domain Structure and MR Effect of Ferrofluid Emulsion

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Domain Structure Control by Electric Field K. Koyama Proc. of the 7th Int’l Conference on Electro- Rheological Fluids Macneto- Rheological Suspensions

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Molecular Orientation andElectrohydrodynamic Flow in Homogeneous ER Fluids

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Theory on inclusion behavior between cyclodextrin molecules and linear polymer chains in solutions

YasushiOkumura, Kohzo Ito Reinosuke Hayakawa

Polymers for AdvancedMaterials

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Insulation effect of an inclusion complex formed by polyaniline and ?-cyclodextrin in solution

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Polymers for AdvancedMaterials

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How to extract the counterion valency effect on polyelectrolyte conformations

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Journal of the Physical Society of Japan

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Thermodynamic anomaly and polyamorphism of water

Hajime Tanaka Europhys. Lett Vol.50,No.3, pp.340-346(2000)

Surface effects on spinodal decomposition of incompressible binary fluid mixtures

Hajime Tanaka Takeaki Araki

Europhys. Lett Vol.51,No.2, pp.154-160(2000)

Simulation Method of Colloidal Suspensions with Hydrodynamic Interactions: Fluid Particle Dynamics

Hajime Tanaka Takeaki Araki

Phys. Rev. Lett. Vol.85, No.6, pp.1338-1341 (2000)

General view of a liquid-liquid phase transition Hajime Tanaka Phys. Rev. E Vol.62, No.5, pp.6968-6976 (2000)

A Simple Phenomenological Model of Shear Banding in A Polymeric Fluid with A Non- Monotonic Constitutive Law

Hajime Tanaka Proceedings of thexmthINTERNATIONALCONGRESS ON RHEOLOGY

Vol.3, pp.182- 184 (2000)

Shear Effects on Fluctuation Kinetics and Topological Transition of Fluid Membranes

Hajime Tanaka, Jun Yamamoto Mamoru Isobe

Proceedings of the XHIthINTERNATIONAL CONGRESS ON RHEOLOGY

1. Vol.3, pp.291-293 (2000).

Transparent nematic phase in a liquid-crystal- based microemulsion

Jun Yamamoto Hajime Tanaka

Nature Vol.409, pp.321-325 (2001)

Three-Dimensional Numerical Simulations of Viscoelastic Phase Separation: Morphological Characteristics

Takeaki Araki Hajime Tanaka

Macromolecules cm jsm

Phase-coherent light scattering spectroscopy.I . General principle and polarized dynamic

light scattering

Hajime Tanaka Shinsaku Takagi

J. Chem. Phys. (EPOT)

Phase-coherent light scattering spectroscopy.II. Deporlarized dynamic light scattering

Shinsaku Takagi Hajime Tanaka

J. Chem. Phys. (EP1OT)

402

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Vol.#Micellization hebavior of diblock copolymers in solution near the critical micelle temperature

Y. FukumineK. InomataA. TakanoT. Nose

Polymer Vol. 41, pp.5367-5374(2000)

Micellization and relaxation kinetics of diblock copolymers in dilute solution based on A~W theory I. Description of a model for core­corona type micelles

T. NoseK. Iyama

Computational and TheoreticalPolymer Sci.

Vol. 10, pp.249-257(2000)

Phase Equilibrium Studies on Rod/Solvent and

Rod/Coil/Solvent Systemes Containing Poly (a, L-glutamate) Having 01igo(ethylene glycol)Side Chains

K. InomataH. ShimizuT. Nose

J. Polym. Sci., B: Polym. Phys.

Vol. 38, pp.1331-1340 (2000)

Thermal-History Dependence of Polymerization-Induced Phase Separation

M. OkadaH. MasunagaH. Furukawa

Macromolecules Vol. 33, pp.7238-7240 (2000)

A Theory of Swollen Hollow Micelles of Diblock Copolymers in Selective Solvents

T. NoseN. Numasawa

Computational and TheoreticalPolymer Sci.

Vol. 11, pp.167-174(2001)

Effects of low-molecular-weight additives on interfacial tension of polymer blends: experiments forpoly(dimethylsiloxane)/poly(tetramethyldisiloxa ne)+oligo(dimethylsiloxane), and comparison with mean-field calculations

Y. SakaneK. InomataH. MoritaT. KawakatsuM. DoiT. Nose

Polymer in press (2001)

Effects of A-B Block copolymer additives on interfacial tension of A/B polymer blends near the ciritical temperature; comparison of mean- field calculations with experiments

T. NoseK. InomataH. MoritaT. KawakatsuM. Doi

Macromolecular Chemistry and Physics

in press (2001)

403

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Further Test of Tube Dilation Process in Star- Branched cis-Polyisoprene: Role of Branching-Point Fluctuation

Y. Matsumiya,H. Watanabe

Macromolecules submitted

Dielectric Relaxation of Type-A Polymers in Melts and Solution

H. Watanabe Macromol. Chem. Phys.

in press

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57#(10-#k)618-628M(2000)

Thermoreversible Physical Gelatin of Block Copolymers in a Selective Solvent

T. Sato,H. Watanabe,K. Osaki

Macromolecules Vol. 33 (5), pp.1686-1691 (2000)

Concentration Dependence of Loop Fraction in Styrene-Isoprene-Styrene Triblock Copolymer Solutions and Corresponding Changes in Equuilibrium Elasticity

H. Watanabe,T. Sato,K. Osaki

Macromolecules Vol.33 (7), pp.2545-2550 (2000)

A Scaling Model for Osmotic Energy of Polymer Brushes

H. Watanabe, S.M. Kilbey,M. Tirrell

Macromolecules Vol. 33 (24), pp.9146-9151 (2000)

Linear Viscoelastic Behavior of perfluorooctyl Sulfonate Mecelles: Effects of Counter-Ion

H. Watanabe,T. Sato,K. Osaki,M. Matsumiya, D.P. Bossev,C.E. McNamee, M. Nakahara

Rheol. Acta. Vol.39 (2),pp.l 10-121 (2000)

Dielectric Behavior of PVC Gels and Sols in Dioctyl Phthalate

M. Kakiuchi,Y. Aoki,H. Watanabe,K. Osaki

J. Soc. Rheol.Japan

Vol. 28 (4), pp.197-198 (2000)

Dynamic Interfacial Properties of PolymerBlends under Large Step Strains: Shape Recovery of a Single Droplet

R. Hayashi,M. Takahasi,H. Yamane,H. Jinnnai,H. Watanabe

Polymer Vol. 42 (2) pp.757-764 (2000)

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