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20 -

In this paper, we report the result of research and development in FY1999 about

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

Program for the Scientific Technology Development for Industries that creates new

industries.

In chapter 1, the activities 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 the

results of each WG is the following.

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

dynamics (MD) methods. The following three are our main research subjects.

[1] A general purpose, easily-extensible MD simulation engine has been developed. The

engine, named COGNAC, will enable the users to easily try various coarse-grained

models depending on their aims. Four case studies by using this engine are being

carried out, with various interesting results.

[2] In order to establish the methods to construct correct coarse-grained models from

microscopic models, we have started to optimize the coase-grained model for nCB

liquid crystalline molecules. The effects of the side-chain on the liquid crystalline order

are under study.

[3] In order to predict the rheological properties of polymeric liquid, a simulation

engine based on the tube model has been developed. For polydisperse linear polymers,

the engine can predict the linear and nonlinear rheology under shear and elongational

flows. Another engine, which can calculate the rheological properties under shear flow

with short computational time, has also been developed.

21

In WG2, a new multipurpose simulator, adopting a simplified interface and enlarged

functions, was constructed, in the fields of dynamic mean field method. The previous

simulator itself was also improved and was applied to various problems. Following

results have been obtained using these simulators.

1) New Multipurpose Simulator;

Improvements have been made so that it can simulate polymers with various

monomer sequences and various topologies. Spherical, cylindrical and irregular

meshes are supported, which allows us to study micelles and interfaces efficiently.

2) Applications;

a) Phase separation and surface instability of polymer thin films; Phase

diagrams of the surface roughening were constructed theoretically, and were

confirmed by simulations.

b) Prediction of the morphology of multicomponent polymer mixtures; A

method was proposed to predict the morphology of polymer mixtures. The

validity of this method was checked by simulations on PE/PS/PMMA system.

c) Prediction of micellar shape and critical micellear concentration; The most

stable shape of micelles and the corresponding critical micellar concentration

for a given surfactant system were calculated.

d) Interfacial tension; Values of interfacial tension of polymer mixtures

obtained by the simulations are shown to be compatible with experimental

data.

e) Morphology of block copolymer mixtures; Scattering functions of mixtures of

block copolymers were calculated to discuss the morphology of domains.

3) Developments of Simulation Techniques;

a) Viscoelastic simulations; A prototype program of the viscoelastic behavior of

polymer mixtures was constructed based on the slip-link picture.

b) Simulations on elastic rods; An extension of Flory’s theory of uniform

liquid crystals was made to model inhomogeneous rod-like polymers.

c) Dynamic mean-field and Ginzburg-Landau (GL) models; A quantitative

comparison between dynamic mean field method and GL method showed the

- 22

usefulness of GL approach in accelerating the mean field simulations.

d) Phase transitions of Lagmuir monolayers; A simple model was proposed to

describe structural phase transitions of Langumuir monolayers.

e) 3D coordinate systems; Several auxiliary codes were developed for the

future implementation of various coordinate systems such as spherical,

spheroidal and bi-spherical ones.

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

systems (~0.1 }i m to ~ 100 // m, ~ sec). In this year, we have analyzed the essential

structure of a simulator connecting the ones in different spatio-temporal scales, and

designed and developed class libraries which support continuum level simulations. In

order to solve such spatio-temporally large scale problems in polymeric systems, we

use coarse-grained models where the system can be regarded as a continuum system.

Using our developed class libraries, we mainly focus on construction of simulators to

solve following problems as

(1) Dynamics of liquid droplet dispersion systems,

(2) Phase separation dynamics related to wetting and/or evaporation phenomena,

(3) Swelling and shrinking dynamics of gels,

(4) Fracture of polymeric materials,

by a finite element or a finite difference method in the Eulerian-Lagrangian or

Eulerian pictures. We obtained following results for each target. We have constructed a

dispersion system simulator which deals with phase separation dynamics of polymer

blend systems, electrolyte ones, and polyelectrolyte ones using a structured grid in 3d.

For film coating problems, taking into account the effects of a surface tension of

liquid-air interface and of the gravity, we performed simulations of leveling dynamics

of the surface shape. For the problem on the swelling and shrinking dynamics of gel,

using a stress-diffusion coupling model we obtained the temporal slowing down of

shrinking process due to the appearance of a surface skin layer. For the problem on

fractures of polymeric materials, we performed the calculation of energy flows (what

we call J-integral) into crack regions. We also developed a simulator in which the

- 23

elastic stress field can be solved under an imposed stress.

In WG4, we started a full-scale activity under several full-time persons from the

current year. First we collected information and data on several physical properties

from theoretical and experimental points of view and investigated the prediction

methods from the versatile points of view, resulting in the determination of the

strategy. As for the properties of elastic modulus, melting point and clarity, we

identified the characteristic of crystalline polymers such as polyethylene and devised

the approach to obtain the initial structures for the simulations by seamless-zooming

linking the several engines. In the rheological properties, we have developed the

rheology prediction engine and obtained a few results for shear viscosity and

elongational viscosity.

In WG5, we made a chemical analysis engine platform for fundamental facilities test

version, herein we call "platform for test" in short. Platform for test working on

Windows 95/98/NT and Linux, is developed using Java which language has high

portability. We could develop platform for test which has high flexibility and scalability,

for common essential tools using free and high-function language "python" for

interactive data manipulation language, and "Java 3D" for high performance and high

portability graphic engine. In this year, we could connect WGl to WG3 analysis

engines and we examined "Run Engine", "Result data calculation" and "Draw 3D

graph".

We also designed UDF for a new format/construction for common scientific

calculation data and we investigate fundamental functions for UDF. UDF is similar to

traditional object oriented languages, could describe data type and its usage functions

in one file. But UDF is still under developing language, so we must brush up its

functions and grammar for establishing new language that can be described common

scientific ideas.

We would like to establish easy-to-use and friendly chemical analysis engine

platform for embedding more good functions and facilities, and brush up UDF.

- 24 -

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

outline of the result of each university is the following.

In Yamagata University, Faculty of Engineering, to develop a material data base

which compensate 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 following: (i)

Direct observation system for flow induced crystallization of polymer melts was

developed, (ii) With ultrasound velocimetry with PVT developed in the previous year,

various polymers under high pressure was examined, (iii) Rheological properties of

ionomers were investigated.

The result obtained by University of Tokyo, Graduate School of Frontier Sciences is

the following.

Polymeric system shows self-assembled higher-order structures in layers

constructed 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, we aim to investigate the structures and

physical properties in nanoscale to compare the experimental results with theoretical

values derived from computer simulations by the WG1 group of Doi project. In FY1999,

we have developed a new apparatus for measuring the conductivity and dielectric

relaxation under shear flow, and applied it to a polymer electrolyte system and a

micellar one. The experimental data give us much microscopic information on the

conduction mechanism of the polymer electrolytes and the lamella-sponge transition in

the micellar system.

The polymer electrolyte system is greatly expected to be a new material for batteries

or fuel cells because of the lightness and dryness. We adopted a typical system,

polypropylene oxide (PPO) with alkali metal salt LiC104. This system shows the

dependence of the conductivity o on the degree of polymerization, N, as a oc jV'2 in the

- 25 -

absence of shear flow. When the shear field was applied to the system, we found that

the dielectric relaxation appeared in the frequency range of 10kHz to 100kHz while the

conductivity decreased. The relaxation time r was nearly independent of the shear

rate but proportional to N. These experimental results are explainable by the following

model of the conduction mechanism of the polymer electrolyte: The lithium ions

solvated by PPO fluctuate within a single chain in a time scale of z f, which produces

the dielectric relaxation. In addition, these ions also jumped into other chains in a time

scale of z r, which contributes to the conductivity. In the absence of shear flow, r f is of

the same order as r r, and hence the dielectric relaxation was not observed. The

experimental results of the shear dependence of the conductivity and the dielectric

relaxation suggested that the shear field would suppress the ion jump among polymer

chains. From the evaluation of r r, it was seen that the jump was promoted with

decreasing N. This indicates that short chains can be utilized for the design of high

conductive polymer electrolytes.

Meanwhile, we adopted a ternary micellar system, pentaethylene glycol dodecyl ether

C12E5, hexanol and water. It is known that this system shows the lamella-sponge

transition at 26 °C. We investigated the shear effect on the transition through the

fluctuation and diffusion of ions. The experimental results indicated that the lamella

phase offered low conductivity and large dielectric increment whereas the sponge

phase had high conductivity and small dielectric increment. This reflects the structure

of the lamella and sponge phases, that is, the ion dynamics can give us information on

the micellar structure. Furthermore, we found that the dimensionless parameter A t

/ ( z a ) was clearly different between two phases, and hence definitely characterized

the structure of the lamella and sponge phases. We measured the shear effect on the

lamella-sponge transition through At/ ( r a ) .

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 affects the phase-separation behavior of a polymer solution.

- 26

This year we study a problem of how the pattern-evolution dynamics of critical

polymer solutions depends upon the molecular weight of polymers and the quench

depth. We found that a transient gel can be formed for a deep enough 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 we call a

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

in the degree of polymerization N. We found the following simple law: Tc-Tt ocN-1/2.

A transient gel state is characterized by the absence of domain growth. It is followed by

the nucleation of a solvent-rich phase. The incubation time is found to increase with

increasing the quench depth and the molecular weight. We also observed the

viscoelastic phase separation in bulk polymer solutions and found the volume-

shrinking behavior of a polymer-rich phase, which is very similar to the volume-

shrinking phase transition of chemical gels. This clearly indicates the similarity

between phase separation in polymer solutions and volume phase transition in

polymer gels. This fact is important in understanding not only viscoelastic phase

separation, but also the static and dynamic phase behavior of polymer solutions.

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

comparing experimental results with those obtained by the simulation programs for

me so-scop ic behavior of multicomponet polymer systems, 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, polymerization-induced phase separation, and

polymer interfaces, which are representative but difficult problems in polymer alloys,

and 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), (3) and (4) below.

(1) Association behavior of block copolymers near the critical micelle temperature

Micellization behavior near the critical micelle temperature (cmt) should be very

helpful for the test of simulation, since the micelle near cmt is not frozen-in in the state

- 27 -

far from the equilibrium state, and the history of its formation can be clearly defined.

In this study, we reveal the micellization behavior near cmt.Poly(methylmethacrylate)-

block-poly(t-butylacrylate) (PMMA-b-PtBuA) in n-butylalcohol is used as well as

poly(dimethylsiloxane)-block-polystyrene (PDMS-b-PS) in the mixed solvent of 1,2-

dichlorobenzene/benzyl alcohol, which has been used in the previous study. Static and

dynamic light scattering experiments have demonstrated that the PMMA-b-PtBuA

solution exhibits the formation of giant associates similar to those observed in the

PDMS-b-PS solution, although the amount of aggregates is not so much. It is

suggested that the giant aggregates are formed by swelling of micelle cores, which

leads spherical hollow cores. This suggestion has been theoretically supported.

(2) Dynamics of polymerization-induced phase separation in strong segregation

systems.

The time-re solved light scattering measurement has revealed that there exists the

time domain where phase separation gently progresses in the initial stage of phase

separation and that the phase separation rapidly progresses afterwards. Though in the

time domain where phase separation gently progresses, the peak appears in the profile

of wave-number dependence, and the intensity increases with the time, while the

position does not change. The slow phase separation was observed in the beginning of

phase separation in all monomer-compositions (50 80wt%) and temperatures (110

170°C) measured. The time at which the quick phase separation starts is earlier as the

temperature is higher, and it is not very dependent on the composition. On the other

hand, the peak position is almost independent of temperature, and is located in the low

wave-number side for the higher monomer composition.

(3) The bimodal particle size distribution in polymerization-induced phase

separation.

In the phase separation of 4-chlorostyrene/polystyrene mixed system (4C1S/PS), it

has already been found that the particle size distribution becomes bimodal, where

droplets are of the polymerization-product rich phase. The mechanism for appearance

of such a bimodal distribution has not been clarified yet, and is expected to be revealed

by computer simulations. Then, we have tried to carry out the calculation based on the

preliminarily simple model. The model describes the progress of reaction by the time

change of the quenching depth, and takes effects of viscosity change with the

polymerization into account by time dependence of the mobility. The results have

demonstrated that the bimodal particle size distribution can appear even when the

quenching depth monotonously changes, and that the diminution rate of the mobility

plays an important role in these behaviors.

(4) Effects of the additives on the interfacial tension of polymer/polymer interface.

The experimental studies have been carried out on the two cases, (D the case in which

the low-molecular weight solvent is added as a plasticizer and (2) the case where a

diblock copolymer is added as a surfactant. It is demonstrated that the low-molecular

weight additives have a very slight effect on the lowering of interfacial tension by the

adsorption, and only lower the critical solution temperature in ®. On the other

hands, the maximum in temperature dependence of interfacial tension is observed

near the critical solution temperature in (2), since the interfacial tension is lowered

very much by the additives with the increase of segregation strength. In this study, to

see how well existing theories can quantitatively reproduce the above experimental

findings, the followings were carried out using both of the square-gradient theory

(SGT) and dynamic mean field (DMF) calculation: The comparison between theoretical

prediction and experiment and comparison of both theories. Both calculations

successfully reproduce the experimental results of interfacial tension. Therefore,

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

simulation.

In conclusion, we have obtained sets of experimental data and performed some

preliminary tests of simulations for the specific subjects described above.

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

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

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

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

dynamics in the following phase transitions of multicomponent polymer mixtures: (1)

complex phase separation of binary mixture of polystyrene(PS)-Mock-polyisoprene(PI)

copolymers, where the constituent copolymers designated as a and /? are both

compositionally asymmetric, while their molecular weights are similar, and (2) order-

order transition of PS-biock-PI (S-I).

(1) Phase behavior of (S-I) 0 /(S-I) 9

A crossover between the state preferable to macrophase separation and that

preferable to microphase separation state was observed in a binary mixture of (S-I) Q

and (S-I) /3 block copolymers by using small angle X-ray scattering (SAXS) and

transmission electron microscope (TEM). The constituent copolymers of the mixture

have almost same molecular weights and complementary asymmetric compositions:

one component (designated as i-2000) has a number-average molecular weight (Mn) of

1.2 X 104 and its volume fraction of PS (fPS) is 0.81, and the other component

(designated as s-3000) has Mn= 1.3 X 104 and fPS=0.21. The i-2000/s-

3000=50/50(wt.%/wt.%) mixture showed the macrophase-separated structure of the i-

2000 rich domains of several micrometers in size, dispersed in the s-3000 rich matrix

at high temperatures (near 150°C). However, when the specimen was gradually cooled

(below 80°C), the macrophase separated structure tended to disappear. As a

consequence, the constituent copolymers of i-2000 and s-3000 tended to mix on the

molecular level and from the microphase- separated structure of alternative PS and PI

lamellar domains of nanometer-size.

(2) Order-Order transition of S-I

A order-order phase transition observed in a soft matter was investigated for

polystyrene-Wock-polyisoprene block copolymer having a volume fraction of

polystyrene block (PS) of 0.18. This polymer underwent phase transition between

spherical microdomains of PS dispersed in the matrix of polyisoprene block (PI) with

the body-centered cubic symmetry and cylindrical microdomains of PS in the matrix of

PI with the hexagonal symmetry with changing temperature across order-order phase

transition temperature. The grain structure and orientation of lattices within the

grain were found out to be conserved before and after the phase transition.

- 30 -

In Kyoto University, Institute for Chemical Research, examined the validity of the

dynamic tube dilation (DTD) process in entangled linear and star-branched polymers.

For polymer chains having so-called type-A dipoles parallel to their backbone, the

global motion leads to both viscoelastic and dielectric relaxation. Since this motion is

differently averaged in the viscoelastic and dielectric quantities, comparison of these

quantities enables us to examine detailed features of the chain dynamics.

Specifically, analyses of microscopic expressions of the normalized viscoelastic and

dielectric relaxation functions p(t) and 0 (t) indicate that these functions of

monodisperse linear/star chains satisfy a simple relationship, p(t) = [cp(t)]d with d = 1-

1.3, if the tube dilates in time scales of the chain relaxation (as assumed in current

tube models).

For linear and star cis-polyisoprenes (PI) having the type-A dipoles, dielectric and

viscoelastic experiments were conducted to test the above relationship between p(t)

and 0(t). For monodisperse linear PI with the molecular weight M < 30Me (Me =

entanglement spacing), this relationship held and the simple tube dilation picture

was valid. In contrast, for monodisperse star PI with the arm molecular weight Ma <

8Me, the DTD relationship was invalid and the actual relaxation was slower than the

DTD expectation. A similar result was found also for linear, dilute high-M PI probe

chains entangled only with much shorter matrix linear chains.

The failure of the simple DTD picture, found for the monodisperse star PI and the

dilute linear PI probe chains, demonstrates the importance of the constraint release

(CR) motion (a pre-requisite for the DTD process). The simple DTD picture is not

valid when the CR motion is slower than the chain motion in/along the dilated tube, as

is the case for those star/linear PI chains. This result in turn suggests a possible

direction of refinement for an engine in the Doi-Project calculating/predicting the

dynamics of entangled chains.

- 31

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tti $ 5fe ; ICIAM'99: Edinburgh ($8)

NATOASI: St.Andrews ($18)

Bristol jz^F1: Bristol ($18)

utjldBf! : 7 8 4 B - Edinburgh 7m

7 8 4 B - 7 8 7 B ICIAM'99 #JD7 8 8 B - 7 8 22 B NATO ASI #Sfl7 n 23 B - 7 8 24 B Bristol Xue-Feng Yuan ±tteF3E*ttF»1 7 8 25 B Bristol %7 8 26 B #*gf

mm#: S9)HM-(JCII), Ul±i#tH(JCII)

1.3.2.3-1 ICIAM99, the Fourth, International Congress on Industrial and

Applied

Mathematics

1.3.2.3- 1.1. Mon 05 July 1999

1.3.2.3- l.l.lt/-t r/3 y

The ECMI Special Interest Group on "Mathematics of Polymers" I

4 9 <) ioT, & EU

fi'lf tl b tifZo (i 

History Dependent Material Behavior: Constitive Models and Mathematical

Analysis

Global LA2 solutions to dynamical elasto-plasticity RASCLE Michel (Universit y de Nice,

France)

Variational analysis of some contact problems for elastic-visco-plastic materials SOFONEA,

Mircea (Universit y de Perpignan, France)

Isotropic Hardening Z. h Z

Nonlinear viscoelasticity of elastomers: Constitutive modelling and experimental

identification, Sedlan, Konstantin, Universitaet Gesamthochshule Kassel Germany

Maxwell

fitting

1.3.2.3- 1.1.3 t'/’b'r/a'/ Dynamic Problems in Fracture

72

Scattering by a periodic array of cracks, Abrahams, I David (University of Manchester, UK)

time-harmonic

Wiener-Hopf&i:

Z LT, matrix Wiener-Hopf

# 6 o

Asymptotic models of dynamic cracks propagating on an interface, Movchan, Alexander B

(University of Liverpool, UK)

Wiener-Hopf M7)fT^lJfn]j|| M ^ <k T\ 3D weight-function

fcllfW Itvô

Application of cohesive theories to dynamic fracture and fragmentation, Ortiz, Micheal

(California Institute of Technology, USA)

Z ^ fi&ijt7>’cohesive model'^

% 0 #9 tz #) CO 'cohesive elements'll X ^ ^ T^Wt L TV* & 0 'cohesive model' ~CW]$J & *7

7 V *7 CO$Ljkfr 1 X <1 ## ^ ilT V* & > Wl 6*J & 'drop weight test '<7)'> ; a 1/ - y 3 y (DftB

1.3.2.3-1.1.4 ‘t'/'t 7 y 3 > Nonlinear Gravity-Capillary Free Surface Flows II

1.3.2.3-1.1.5."7 '/‘fe’yy 3> Grid Corsening and Multigrid Methods

Multigrid Methods UoivTCO-tz y '> 3 >~T^)&o Xtc^ L T V> >E> iolllClaE)

#0#!::] y ? 7-^T7f--v- <b%]i"C#^)^7;i/=f

VXA^^^r-;l/%(scalability)(DAw

Aota ^ y<D7;i/^v XA&f

- 73

1.3.2.3- 1.2. Tue 06 July 1999

1.3.2.3- 1.2.1. Plenary Lecture

"Exotic Applications of Liquid Crystals", E.G.Virga(Technische Univ, Netherland)

Oseen-Frank

gf# L /z o l^S^îSv^ZL h ^ surface bistable device &

o TV^0

1.3.2.3- 1.2.2 'ty'X'k "j v a >

Industrial Applications of Particle Methods for Fluid and Granular Flow

DEM LBM ^^v^7

fiiil&fh 7 >r )V 9-(DUMxnf & MZS7°n -fex^{z0

1.3.2.3- 1.2.3 > Domain Decomposition Method and Computation Mechanics I

ZLCO'tr>3 > ”C (i Domain Decomposition '/£ t HUiM L tz ## Ltzff 1 7> fz tt *C

^>o/:0 -f Lv^ 2 ^ /jo C(7)-k7 7a 7 T(7) 7 7 7 (0 g %

X'&'dTz Domain Decomposition '/£7)HilltC 7) V ■> T$|x "n't"6.

A domain decomposition finite element scheme for flow problems, Fujima Shoichi (Ibaragi

University, Japan)

Domain Decomposition Navier-Stokes fl7)

CPU £ £ "tirTH <( Z1 <k U & & o ZL tlTip Domain Decomposition

9 Fm9l##(D7 < 7-^ 6 & 2 6"C#

- 74 -

2 0(7)^m^ LT#AL, f

<kv'i (#^^^V'TV'/:h#i:(±

o-ev^^2<7)#^#^#v'TV'T, ^yK^^>r^< &&(/)#

^7K±(0^v^^T*-3/:(7)"C, Xo^^

^ hrnf A-Cg^LTt LTi^x.

6^^^v^gpa-eô/:o MPI 8CPU T#t#:&LTV'/:o Mc/:Z

o#^{cc#cTv^ cpu<D#r^^v^hv^gnm"eô/:o

f&cê&v^rv^z (^#j^(7)A^jfi:^##$#'e(d:^6^'Cv^<7)^6

1 h £n *9 fzij'^'DtZo ■%:COdb t. CO NATO CO SummerSchool ~C Kremer <D b Z. h <D PosDoc

256®(Max Plank (OfffM-k > 9 -T*(i 512 m<D CPU (PE of

v^ TLZ:Û))(7)PE ^#cTV^6 ^(7)C kT^-o/k.)

1.3.2.3-1.2.4 t!/,b7y 3 > Numerical Methods for Tracking Material Interfaces

#^3#;mT6oiEm

vy;kf6/:A^v^< XAmg^Z^to ##8<J

U ii ^ 'front tracking method','the level set tracking method','the volume of fluid

model','the fluid mixture model'& <h'"C&<S0

Level set algorithms for tracking discontinuities in hyperbolic conservation laws,

Aslam,Tariq D (Los Alamos National Laboratory, USA)

'hyperbolic conservation law't:' COT'iSMt^ £* il "7 ’level set’7 ^ zf V XA(7)^0 T )V

zf V XA FDM ^mv\ 'EN0'^4r-A C#mLTVô

A fast level set method for reservoir simulation, Karlsen, Kenneth H (University of Bergen,

- 75 -

Norway)

2D,3D tCO 2 <7)'level set'7 7°n - f-^ ^

l/— 3 >o

A fluid-mixture type algorithm for compressible three-phase flows, Shyue, Keh-Ming

(National Taiwan University, China)

'wave-propagation formulation' t L t'front tracking'^ H X h gas-liquid-solid

C9 3 i/ ; jl 1/ - y a >o 'bubbly liquid'-^", 'solid-liquid suspension'

1.3.2.3- 1.2.5 y a > Applications of Mathematical Models of Liquid Crystals

ta CO ?$hb <0 f# ia t -o 10 § E& cn ^ )]/ (i Oseen-Frank t

Landau-de Gennes £ o X V' & 0 #1&C0 b t1° 7 t LTli, Plenary Lecture U

cbo t .=£ 9 U bistable device (Appl. Phys. Lett. 1997, 70, 1179)tc: ttfo &

*cto at,

1.3.2.3- 1.2.6 '9*y-tr 7 V 3 > Bubble Dynamics

2(04: vy/3 Scientific

at,

V y • 71/ ^ ^ y -tr > X (sono-luminescence) <b y b t tl t o T V' 6 j: ito

Acoustic cavitation, sonoluminescence and sonochemistry, Black J. R. University of

Birmingham, UK

mw t % c a -o -c# w# 2 ^ 6)^c^ c 6 ###

$fito zcoa

~C & -2) O

76

Some aspect of the lift force on bubbles, Nagnaubet Jacques, Institut de Mecanique des

Fluides de Toulouse, France

Direct numerical simulations of many bubbles, Tryggvason, Greatar, University of Michigan,

USA

Tryggvason fittfli ^ ^ £ llr tr/jfE ft VD fpl IlU##TV'&#%#<%)

^ “)Tf§: L ’x Vjflft ft |a£o T \%W}~t b~^ b Z. h X <£ o

WG3 T^cTV'6 Euler-Lagrange

f < &#V'TV'& Aft^#

#^^ft-3V'T(iM6^6ft^7)'c/:o Michigan Afti%%L^^ft^(7),A:ftc

2 6 Ad-hoc ft L^#:(7)#^:^%03&^TV'^V'"^

V'9#x.T&c/j. (?)Aft^V'T^ftTV'^V'«bC6Ê6Â#^

##(±#V' Z ^ T&& .T^^ft^V'T######^?# $ftTV'&V'<7)U:f&;%T

#:^"^(i#^%$ftTV'^V'^'6^6 Lft^V'^

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Z 6 iîgfk ft Z 0 A # ^ x X 7 A 4j- /( X ft v' < o# grid X # grid X M grid

A j: 9 T^ 6. ##T(i 8 A ft ±#f 6hft ft#îj L T_b#f 6 f&

t T)±#ii^(7)iiV'^7!)?IIfra £ ft A.

Coupling of radial and translational motion in small viscous bubbles,Popinet Stephane,

Universite Pierre et Marie Cure, France

oV'TCO#%T&&o

- 77 -

1.3.2.3-1.2.7 t 7 “fe 7 '/ 3 > Mathematics for Models of Domain Coarsening and

Coagulation

^7^^ V > X T* (7) H (Ostwald ripening) £ 'b tB $£ <7) ^ ^ X A (i „

'material science','aerosol physics'# & 0 "4" ^ X(7)##-^ "gelation^

'Smoluchowski coagulation equations','coagulation-fragmentation equations','Lifshitz-

Slyozov model of coasening'60 X 9 ftto

Mathematical models of nucleation and coarsening in alloys: An overview, Penrose, Oliver

(Heriot-Watt University, Edinburg, UK)

'Becker-Doering','Lifshitz-Slyozov-Wagner'7j <7) lx kf jx — t't ft 6 t

1.3.2.3- 1.3. Wed 07 July 1999


"What is quantum computation? ", S Popescu (Issac Newton Institute, Cambridge, UK)

1.3.2.3- 1.3.2. -y-X-b r>37

Phase Field Models and Prediction of Micro-Morphological Changes In Alloys I

Cahn-Hilliard Lifshiz-Slyozof vVj □‘^M(T)fB5Y^$iil7j^<7)E5o ZC#%l5^ Co

wT(;L (7)157: 1: 6 % ft to

1.3.2.3- 1.3.3 *9“/*b 7 V 3 > Mathematical Modeling and Computational Aspects in Blood

Flow I

^(D-bv x a Lf

f 6###b1:##16#Af#><7)<7)$^ Yoi^t

- 78


"Domain Decomposition and Fast Parallel Solvers for the Navier-Stokes Equations", Olivier

Pironneau (University of Paris VI, France)

hv T y - yî/y a y(D$8ô 2(Df

(i, V'< o^(7)#Lv^ 26

- Consistency of the approximation

#® 7) 7 7 i/ sl % y 7 y°ir h t' o fr?

• Convergence and efficiency of the iteration schemes

Schwarz 7 JU n" ’J X U N Shur complement

Chebichev or (2 Z

• PVM/MPI y 7°V X > h

2 2 "C ti x $\\ t L X ^ Schwartz DDM, without overlap, Shur

complement method, Steklov-Poincare operator & <h''£ V T ^ 2D,3D CO Navier-Stokes

200

1.3.2.3- 1.3.5 '9'7'dr 7 '> 3 > Mathematical Modeling and Computational Aspects in Blood

Flow II

Viva: The virtual vascular project at CRS4, Zanetti, Gianluigi (CRS4, Italy)

T ? V b'Viva'2)

Numerical modelling of fluid-structure interaction problems in hemodynamics, Nobile, Fabio

(Ecole Polytechnique Federale de Lausanne, Switzerland)

(^yyyy) <!:LT(Dm#7)^#(hA^(D'jfc#(7)iZ^^^77°;i/LT 2D (Rfr

ffi) (7)y ^ a U“V a y ^tTôtV'/:o

79 -

1.3.2.3- 2. Soft & Fragile Matter, Nonequilibrium Dynamics, Metastability and

Flow. Scottish Universities Summer Schools in Physics 53, St.Andrews, Scotland,

8-22 July, 1999

1.3.2.3- 2.1. Fri 09 July 1999

1.3.2.3- 2.1.1. Overview of soft ¥& fragile matter

Dr. Wilson Poon (University of Edinburg, U.K.)

^ Summer School <0 9 'i soft & fragile matter t COS

1.3.2.3- 2.1.3 Introduction to rheology Prof.T.C.B.McLeish (University of Leeds, U.K.)

l^tn'/ j)* soft & fragile matter CO j^l ' probe "C& h CL t. btl^ U n v — (D

1.3.2.3- 2.1.4 Introduction to experimental methods

Prof.D.J.Pine (University of California Santa Barbara, USA)

1.3.2.3- 2.1.5. Introduction to surfactants,micelles,liquid crystals,emulsions

Dr.Didier Roux (Centre de Recherche Paul Pascal, France)

flexibility

1.3.2.3- 2.2 Sat 10 July 1999

1.3.2.3- 2.2.1 Introduction to polymeric systems Prof.A.R.Khokhlov (Moscow State University,

Russia)

#(7) flexibility ##

kuhn -t ¥ * y Ml> persistent length ta }Z'(D^X t fltz0

1.3.2.3- 2.2.2 Introduction to colloidal systems Prof.D.Frenkel (FOM,AMOLF, Netherlands)

1.3.2.3- 2.2.3 Rheophysics of lamellar liquid crystals I, Dr.D.Roux

v7T-C(O9;<9'0:mCoV'T#Otswald, Kleman#,

1.3.2.3- 2.2.4. Dynamics of entangled polymers I (linear chains), Prof.T.C.B.McLeish

##g)60T(7) storage modulus, loss modulus $ tl>

LT, x."t\ liner polymer,

star polymer — *? o tz0

1.3.2.3- 2.3 Sun 11 July 1999

1.3.2.3- 2.3.1 Introduction to slow dynamics

Dr.J.-P.Bouchaud (Ser.de Phys.de l'Et.Cond CEA, France)

^ ~T\ Slow Dynamics @1 y X* X kf > ff y X „ hf > it& £ tlfz'T

4 7 ^ ^ h coM$HMs iotif >ik^ $ ti tz •}&!&&&4 >)> EES43

(D pinned vortices & h t V'o£fltz0

-mu-c, rz(7)j: i

1.3.2.3-2.3.2 Introduction to simulation methodsProf.K.Kremer (Max Planck Institut, Germany)

Molecular Dynamics^ Brownian Dynamics^ Monte Cairo Simulation

^rhCO'y ^ -a, ly — 3 > IZOl'X (DWf^kfffffotlfZo Jf, ft '> ^ j- U — '> 3 > II <£

- 81

3 > %'ill HM

^^(7)3 > 7 t 7 - y 3 2 ^

★ ....& <b"

<7)E5'^‘ ^tltz.^ fz^ "Computational Path to New Information"t:Z^ T#?#?# Mf 9 c /:

T — 7 £ yf > 7° v mf-fb# C Z o T Effective Potential("Force

Fields") f CO Effective Potential MD,BD,MC

"C^6. dfU±7°nyj:^ (^6B<7)#±"C

Prof.Kremer. Prof.Khoholov

> y ^ C Lco^T > y -vft6#

^ < §ZW'i~ & t m -o X£> b tlfz0) 't'S 7) Summer School "C|ij UfS ^'fz i> 7) £iH -9

Zz.Prof.KremerkL C7)^^Cov^-C$#%(±LTV^V^#cTjd^fL/:o 27)^0 7)

2 h l:0V'T(±4-2"m:±#%A,bd'& L/j<b#cT&C);hô ^'7)Z 9 C LT^

^r^v^-cM^#^-cv^7^ %7(±

^ ^ 7>(d:#v^ 2 <b"C&o/:.

^TiSS^'LÎSBtiy ^ slU-X 3'sx>^MmX& ^ M^x> MD CJ; n

%Sf$m^T>y-v;i/(;\-K37^ 77)^37, LJ),

^ 4r - ^ (VerletX Ergodicity 7){^^(FPU ^M), 7 7^7 7*MNVT, NPT, // VT,)7»^.%

7)?ab o /c.5ll%^ MD (Dl&ffh 0 , y 7bt$J] £OTn LtzJh<D'y l j- 7 — y 3 XDlfifc

y < ^ 7 - y 3 0#am7)##t#j^^

JLlf £ fz&X>-*j~ y y°') 7 7(biased sampling)7)?pjtli £ tlfz.MM^P ^ [Why are polymer

simulations so slow ? (nlj 5F~PM7) y < jl 7 — y 3 7 ii &*tf -f" j|| W7)^(Kjf PhIt^tI/'t)'

6<D^))j (7)iz;ô

N"2-3.4

t-fbl^J'f- hfz^hXlhb <hv^ P=S-^.ÊSEra7!)?db o /"^."Use the simplest model which is

possible to solve the problem t "j -tr — y't^ o/jtlr

1.3.2.3- 2.4. Mon 12 July 1999

1.3.2.3- 2.4.1 Introduction to structural glasses and the glass transition

Dr.W.Kob (Universitat Mainz, Germany)

Angel-Plot

(strong, &agile)

£ titz0

1.3.2.3-2.4.2. Rheophysics of lamellar liquid crystals II, Dr.D.Roux

7 ^ 6"Onion"CO%#^5m h LT, DDS ^1^1#

1.3.2.3- 2.4.3. Ageing I, Dr.J.-P.Bouchaud

Aging

3/:, LT ^ ^@em^trap

1.3.2.3 2.4.4 Numerical studies of phase behavior of complex fluids, Prof.D.Frenkel

(stickor slip)

1.3.2.3- 2.5. Tue 13 July 1999

1.3.2.3- 2.5.1 Introduction to phase transition kinetics, Prof.A.J.Bray

(University of Manchester, U.K.)

tB^h^B t coarsening dynamics ^^0 A PIISô

1.3.2.3- 2.5.2. Simulating polymers I, Prof.K.Kremer

Macro-Molecular

’macroscopic’t ’sub atomistic’(D PbJ £ 3 o <D 7, A — )V

• semi macroscopic, L — 100 - 1000 t ^ X F n — A, T ~ 0 (lsec)

• mesoscopic, L — 10 — 50 Fd-A,T 10A(-8) - 10A(-4)sec,

entropy dominated

• microscopic'atomistic', L ~ 1-3 10A(-13)sec,

energy dominated

microscopic t mesoscopic M ^semi-macroscopic tCO FbI £1^ C^ji+"C£>

b0 b Cl "Cti, microscopic t mesoscopic C¥9i t LT#L%fk MD O£f&SiElh

b fz CO polycarbonate CO's ^ sl 1/ — 1/ 3 > $} ft £ tl fz 0 31 §1 i)* |s| C 3 fS CO

polycarbonate,

• BPA-PC Tg - 420K, Tvf - 390K, Ne - 7

• BPZ-PC Tg - 450K, Tvf - 390K, Ne - 10

• TMC-PC Tg - 510K, Tvf - 480K, Ne - 15

BPA b BPZ (D Tg TMC (i 80 - 100K±#V\ BPA b TMC li$£

b CO L, BPZ ti & h\t'0 CL tUi, Vogel-Fulcher scheme "C, activation energy

Cl tl b (?) polycarbonate £ l:2Mapping IZ <£ L>

tZ'DtZo 3 Tvf activation energies (7)# 9 ^ # "Cio *9

b0 Tg polycarbonate l:2Mapping -& CL

<h $*7Jn £tlfZo ifz^ Rouse-Model ^ 71/ h ■tf^

x 10A(-10)secJ:&6o

Cl ftti, atomistic simulation t It^T 1 TJIn Mit~C'fc>b0 '> C a. U —

'>3 > |p pp: (7) conformation CO fit |E b IT^ Inverse Mapping(Reintroduce Chemical

Details), n-scattering T — 9 '> C a. 1/ — 3 XDj^^^^^^tltZo

1.3.2.3- 2.6. Wed 14 July 1999

1.3.2.3- 2.6.1. Coarsening dynamics I, Prof.A.J.Bray

LT#%t6 Universam#:(:ov^T(7)##^c/:o

- 84 -

1.3.2.3- 2.6.2. Simulation of model glasses I, Dr.W.Kob

(alpha-##, beta-##) L, Kl^Jffra t

1.3.2.3- 2.6.3. Ageing II, Dr.J.-P.Bouchaud

TraptT'yl/^^V^TAging^^Ccv^T^^^/O^^fL, ##!:,

itL/z Mode Coupling SfroÔ^tz0

1.3.2.3- 2.6.4. Polyelectrolytes & polyampholytes, Prof.A.R.Khokhlov

^#(7) Coil-Globule

'fciC DNA Wj Coil-Globule fi/ô

1.3.2.3 2.7. Thu 15 July 1999

1.3.2.3- 2.7.1. Simulating polymers II, Prof.K.Kremer

ir Mzo

1.3.2.3- 2.7.2. Activated processes in complex fluids, Prof.D.Frenkel

1.3.2.3- 2.7.3 Dynamics of entangled polymers II (branched chains), Prof.T.C.B .McLeish

linear polymer t star polymer <h star polymer <7)## ^

fs zl X A reptation "Cli & ( retraction T h CL t £tlfz0

1.3.2.3- 2.8. Fri 16 July 1999

1.3.2.3- 2.8.1 Introduction to driven diffusive systems, Prof.D.Mukamel (Weizmann Institute, Israel)

Driven-Diffusive Systems >

detailed balance (D < f

1..3.2.3-2.8.2 Coarsening dynamics II, ProfA.J.Bray

tu ^ HO CO HH <0 > Model A,Model B,Model H (D Universality Vector (and Other)

Fields & h dâ 7 ^ ^ h^^(0%g#(0##"e^)c/jo

1.3.23- 2.8.3. Flow and phase transition of micellar systems, Prof.D.J.Pine

Wormlike micellar solutions (CTAB+NaSal+ zK (cetyltrimethylamonium

bromide+sodium salicylate+water))"C CO shear thickning¥&time-dependent rheology (D

1.3.2.3- 2.9 Sat 17 July 1999

1.3.23- 2.9.1 Introduction to granular matter, Prof.S.R.Nagel (University of Chicago, James

Franck Institute,USA)

1.3.23- 2.9.2 Local dynamics & plasticity in soft & fragile matter, Prof.D.J.Pine

13.23- 2.93 Simulation of model glasses II, Dr.W.Kob

T (D##o

1.3.2.3- 2.9.4 Heteropolymer folding, Prof.A.R.Khokhlov

TPolyelectrolyte <b (ifpjd/'j 0^ ii ^ y 9 — 4

- 86 -

t Z 6gE#m(Debye-Huckel Ml), V "7-^^: jt#

1.3.2.3- 2.10 Mon 19 July 1999

1.3.2.3- 2.10.1. Phase transition in driven systems, Prof.D.Mukamel

2^:% North-West

Gibbs

1.3.2.3- 2.10.2. Sedimentation dynamics in colloids, Prof.P.M.Chaikin (Princeton University,

USA)

sedimentation tftlfco #^#5M&14& i§ □* X)

1.3.2.3- 2.10.3. Experiments on granular materials I, Prof.S.R.Nagel

^lLj^c force chain t V' o — b fiX JL t $ tifz0 5

/:> Compactation •& Parking lot t*^£tlfz0

1.3.2.3- 2.10.4. Generics of phase separation/aggregation kinetics in colloids,

Prof.H.N.W.Lekkerkerker (University of Utrecht, Vant Hoff Lab,Netherlands)

1.3.2.3- 2.11. Tue 20 July 1999

1.3.2.3- 2.11.1. Fluidized beds, Prof.P.M.Chaikin

X H^ryT t ^ X X £ H ^ ## H X h sedimentation X) XW i~

1.3.2.3-2.11.2. Stress transmission in granular and colloidal matter, Prof.M.E.Cates

3 0^ & <b'' fragile matter (0## <h LT, stress transmission

jamming ^ <k'X) force chain X) £ j?£ I# U fragility X) X 7 X ^Nffragile

- 87

modelling strategy £tl tz0

1.3.2.3- 2.11.3. Experiments on granular materials II, Prof.S.R.Nagel

(3>TtNUTS

< frb%nbtix&'0 BRAZIL NUT EFFECT hL^0)ttz. shear

M ^ W HE*t" %> o 7feT\ size separation <D driving force (i convection "T& h CL b CO

convection ^(7)##^

shear T(7)e#:(7) loosen pack i)fc

tiffi shear band "C|B CL 6 CL L ^ $ fl/Co

1.3.2.3- 2.12 Wed 21 July 1999

1.3.2.3- 2.12.1. Phase kinetics and morphology - colloidal spheres, Prof.H.N.W.Lekkerkerker

n 7 □ 'i K<D Isotropic-Nematic $5fS Cl 9 'i ;l/% "C^L 9 )

1.3.2.3- 2.12.2. Microgravity experiments on colloids, Prof.P.M.Chaikin

-v #^m^T"r(7)3n/r

1.3.2.3- 2.13. Thu 22 July 1999

1.3.2.3- 2.13.1. Phase kinetics & morphology - colloidal rods, Prof.H.N.W.Lekkerkerker

rod n /f Kco I-N I5SUH1 L^ t Onsager $ tifzD

1.3.2.3- 2.13.2. Soft & fragile matter - towards a synthesis?, Dr.Wilson Poon

Soft & fragile matter $ tifz0

1.3.2.3- 2.13.3. Summary of school, Prof.M.E.Cates

^^\(D 2 jUSfel a£ t £ tifz0 Soft & fragile matter^ "^C § <( 5LUtl

b > ^ $ U softness fragility U X h universal ^ ^ ft Z 9 L L

1.3.2.3-3. Bristol Xue-Feng Yuan

^#;i|(SCF CZ < 7 -7-(7)v < y-y a y), ^D(shearT"C

7) ER vjft^T) '> ^ a. 1/ — '> 3 >)N ill_h(stress-diffusion coupling dynamics l-i h ¥>>1/(7)

4xm##<7)v<zLl/-y3y)(7)mt:, NATOASI

L> Yuan7) Shear-Banded flow (Cot'T(7)ijij5;CDfijT^T)ô

/:0

1.3.2.4 $ 4

C"3V^T6#^L/:o

6o

KWNffi56*§

: 1999 ^9 ^ 11 B-1999 ^9 ^ 29 B

m g# tyy?\ Kl7, l^VT

B m: i. mwrmm

Unilever (PortSunLight, UK)

MSI (Cambridge, UK)

Kobe Steel Europe (London, UK)

AKZO (Arnhem, Netherlands)

BASF (Manheim, Germany)

2. International Workshop on Linking Different Length and Time

Scales in (Macro-) Molecular Systems StD (Dresden, Germany)

3. i~ ^ V G. Marrucc i ftixlft flO (Napoli, Italy)

— 89 —

Unilever, AKZO, BASF

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Mahn-Won Kim “Surface hydrodynamics study of polymer solutions and films”

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Philip Pincus “Electrostatic effects in biomolecular systems”

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(3) University of California, Santa Barbara(P. Pincus ##)

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Seth Fraden, Brandeis University

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Emergence of nanoscale dynamnical structure in glass-forming lilquids and polymers

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Michael Rubinstein, University of North Carolina

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Francisco Solis, Northwestern University

Strong coupling approach to polyelectrolyte theory

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R. Walter(Dept. of Physics, University of Nevada) — Network viscoelastic behavior in

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1) Y. Cho, H. Watanabe and S. Granick, J. Chem. Phys., 110 (19), 9688 (1999)2) K. Kremer and G.S. Greet, J. Chem. Phys., 92(8), 5057 (1990)3) G.S. Greet, J. Chem. Phys., 105(13), 5532 (1996)

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1) BL mr SB JUS ±# lE^L 56, 762(1999).

2) G. J. Fleer, M. A. C. Stuart, J. M. H. M. Scheutjens, T. Cosgrove, and B. Vincent "Polymers at Interfaces",

Chapman Hall, London (1993).

3) J. G. E. M. Fraaije, /. Chem. Phys., 99, 9202 (1993).

4) J. G. E. M. Fraaije, B. A. C. van Vlimmeren, N. M. Maurits, M. Postma, O. A. Evers, C. Hoffmann, P.

Altevogt, and G. Goldbeck-Wood, J. Chem. Phys., 106,4260 (1997).

5) R. Hasegawa and M. Doi, Macromolecules, 30,3086 (1997).

6) E. A. DiMarzio, J. Chem. Phys., 36,2101 (1965).

7) C. M. Marques and J. F. Joanny, Macromolecules, 23,268(1990).

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

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2) V. M. Kaganer, H. Moehwald, and P. Dutta, Rev. Mod. Rhys. 71, 779 (1999).

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Procedure 'ttD Procedure <7)2 b 9: NamedProcedure b

★ProceduresTable : b NamedProcedures $r Dynamics Initialization & b'

V"* 1 SR^'C^H 0 (Grouping)H bfziyCO. ty)Wii]C(D9j^ 0 ^ -f (7) —

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177 -

Procedures Tables (D$I

Proce dure

NameOfProcedure N ame dProce dure

Simulation-Procedures-Table

Dyn_NoShearFlow A_field[I].method[I] (i It i=0 b imax)

Dyn_under_E_F ield A_field[j].method[j] (j ti j=0 b jmax)

Dyn under E Shear A field[k].method [k] (k It k=0 b kmax)

Initialization-ProceduresTable

Init_SingleDroplet A_field [n].method [n] (n (i n=0 b nmax)

Init_OnePhaseState A_field[p].method[p] (p It p=0 b pmax)

Init_Lamallae_z_dir A_field[q].method[k] (q It q=0 frb qmax)

★DynamicBifurcation bit's < zl U — s 3 S 41 IZ —'teNf fal (7)7D“f h

CO BifurcationCheckTimeOrNot COpft) h KfCip#)##! Ltz

L, -{rCOiE 0 'fitted T1CO Procedure £5UCO Procedure i-it

ML,

Procedure liy ; zl lx — s 3 > £*#ntsb&mlZ ProceduresTable i)' & 0) 'tCDI#?

Procedure 6#(i^/<zLlx-i/3

Mf

★DynamicAnalization ! b It DynamicBifurcation b , i/ < zl 1/ — -y g 'stfilZ —

TEffiffaJ fol P# (t&xfiCO 7n-f h (O AnalizationPerfomingTimeOrNot copjj) X s <

zL Lf

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IZ (i (i) ^7]%9fb Procedure £ ProceduresTable 1 ^-£ L X 1 %£ DynamicBifurcation,

DynamicAnalization f" 2> %$:£> & Z. b 0 2 (7) 3 o £ h W-^te'i'o

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End of Simulation

System.EvolutionO X)"y ; % l/-y a 7

System Onyx h 7^ h

Mesh Onyx h y ? h

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False

False

True(l,2,3...)

False

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ChangeProcedure

Procedure

AnalizationPerformingTimeOrNot

BifurcationCheckTimeOrNot

PerformAProcedure

Initialization 1

- 180 -

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Temperature

♦TemperatureO ♦TemperatureO

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(PhysicalField< double »

♦PressureFieldO ♦PressureFieldO

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PressureField

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VolumeFraction

(PhysicalField< Vector »

VelocityFieldV

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-S^torawCoatingSystemO---------

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♦VelocityField_U() ♦VelocityField_U()

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2) E.S.Sato and T.Tanaka, NATURE 358 (1992), 482.

3) H.Hirose and M.Shibayama, Macromolecules 31 (1998), 5336.

4) M.Doi, Dynamics and Patterns in Complex Fluids,Onuki, K. Kawasaki Eds, Springer (1999), 100.

5) A.Onuki and S.Puri, Phys.Rev.E59 (1999), R1331.

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El 5.4.2-10 Temperature dependence of interfacial tensions for

PDMS/PTMDSE/ODMS.ODMS contents:

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El 5.4.2-11 Temperature dependence of the interfacial tension calculated

by the square-gradient theory

ism (El 5.4.2-12)

/Ity-v—/zKy-v-

277 -

0.8

0.5 ■■ 0.08

additive ■ 0.075

-40 -30 -20 -10 0 10 20 30 40mish number

10 20 30 10

IE 5.4.2-12 Composition profiles calculated from (a)the square-gradient theory at <j>=0.1 and (b)the dynamic mean field calculation

at 8=0.0156, for the polymerA/polymerB /oligomerA system of N0=6,N1=1, and N2=191.

5.4.2-13, IE 5.4.2-14 SGT

DMF C2-C(7) SGTTWdfoKcZ^^f

6o SGT

0.025

0.015

0.005 -

mesh numbermesh number

IE 5.4.2-13 Composition profiles calculated from IE 5.4.2-14 Composition profiles calculated the square-gradient for the polymerA/polymerB from the dynamic mean field method for /A-b-B system of N0=100,N1=6, and N2=6 with the polymerA/polymerB/A-b-B system of(t>o=0.1% at 8=0.065. N0=100, Nj=6, and N2=6 with <(>0=0.25%

at 8=0.065.

- 278 -

1) T. Nose, T. Tanabe, Macromolecules, 30, 5457 (1997).

2) T. Nose, T. Tanabe, Polym. Preprint, Japan 47, 2702 (1998)

3) J.G.E.M. Fraaije, J.Chem.Phys. 99, 9202 (1993);R. Hasegawa, M. Doi,Macromolecules, 30, 3086

(1997)

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- 281

3.5.2-1 Sample Characterization

Mn Mw/Mn fps morphologyi-2000 1.2 X104 1.06 0.81 disorders-3000 1.3 X104 1.05 0.21 disorder

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- 282 -

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cwamd)#RKic#LT*#<M#i-6tco6%!#$ft6. 1 2 3

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

2) H. Watanabe, Y. Matsumiya, and K. Osaki,./. Polym. Sci. part B Polym. Phys.

in press

3) H. Watanabe, Prog. Polym. Sci. 24, 9, 1253 (1999)

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Viscoelastic phase separation: From Polymer Solutions to Colloid Suspensions

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Takeaki Araki Hajime Tanaka

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voi.s;Micelle Formation in Triblock Copolymer Solutions.

Masaharu Monzen. Comput.Theoret. Polym. Sci.

in pressT. Kawakatsu,M. Doi

Dynamic Density Functional Approach toPhase Separation Dynamics of PolymerSystems.


Int. J. Mod.Phys. C

in press

The Outline of Platform for Designing High Functional Materials Project.

MototsuguYoshida

Now & Future in press

GSti&fc) Vol.#Electrically induced phase inversion in polyurethane/dimethylsiloxane blend.

H. KimuraK. AikawaY. MasubuchiJ. TakimotoK. Koyama

Int. J. Mod.Phys. B.

Vol.13(14,15,16), pp.2011-2017 (1999)

Stress rectification in MR fluids under tilted magnetic field.

J. TakimotoH. TakedaY. MasubuchiK. Koyama

Int. J. Mod.Phys. B.

Vol.13(14,15,16), pp.2028-2035 (1999)

Effect of Chain Structure on the Melt Rheology of ModifiedPolypropylene.

M. SugimotoT. TanakaY. MasubuchiJ. TakomotoK. Koyama

J. Appl. Polymer Sci.

Vol. 73 (4), pp.1493-1500 (1999)

A Systematic description by BKZ Model of Strain Hardening or Softening in Uniaxial Elongation of Polymer Melts.

T. TakahashiA. NishiokaY. MasubuchiJ. Takimoto

J. Macromol.Sci.-Phys., B.

Vol. 38 (3),pp.289-304 (1999)

Melt Strength and Extrudate Swell of High- melt-Strength Polypropylene.

M. SugimotoY. MasubuchiJ. Takomoto K. Koyama

J. Soc. Rheol. Jpn.

Vol. 27 (1) pp.67-68 (1999)

Measurement of Young’s modulus andPoisson’s ratio of polymer using Ultrasonics (in Japanese)

Y. MasubuchiJ. TakimotoK. Koyama

Seikei-Kakou Vol. 11 (2) pp.102-107 (1999)

- 327 -

(#^) ■S§\ Vol.^Simulation Study on Effect of Polymer Entanglement on the Strain Hardening


MolecularSimulation

Vol. 21 (5) pp.257-269 (1999)

Elongational Viscositiy for Miscible and Immiscible Polymer Blends. I. PMMA and AS with Similar Elongational Viscosity

T. TakahashiJ. TakimotoK. Koyama


Vol. 73 (5) pp.757-766 (1999)

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Elongatinal Viscosity for Miscible andImmiscible Polymer Blends. II. PMMA and AS with similar Elongational Viscosity

T. TakahashiJ. TakimotoK. Koyama


Vol. 72 (7) pp.961-969 (1999)

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Electrorheological Effect in Liquid Blends, Slow Dynamicsin Complex Systems

H. KimuraK. AikawaY. MasubuchiJ. TakimotoK. Koyama

AIP Conf. Proc. Vol. 469 pp.152-153(1999)

Strain-Hardening Property of Polystyrene(PS)/Ultrahigh Molecular Weight (UHMW)-PS Blends

A. MinegishiA. NishiokaT. TakahashiY. MasubuchiJ. TakimotoK. Koyama


A Brownian Dynamics Study of StrainHardening of Branching Polymer Melts, Slow dyanmics in complex systems



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- 328 -

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Vol.ll (10) pp.856-864 (1999)

The shear-flow properties of electrorheological liquid polymeric blends

P. RihaH. KimuraK. AikawaY. MasubuchiJ. TakimotoK. Koyama

J. Non-Newtonian Fluid Mech.

VoL 85 (10) pp.249-256 (1999)

Effect of Glass Fiber on the Crystallization Behavior of Polypropylene

W. NagatakeY. SuzukiY. MasubuchiJ. TakimotoK. Koyama

Reports on Progress in Polymer Physics in Japan

Effect of Strain Hardening Properties and Lubricants on Blow Molded Products

J. AsanoY. MasubuchiJ. TakimotoK. Koyama


Effect of Gap between Electrodes on the Electrorheological Behavior of Fiber System

Y. KatoY. MasubuchiJ. TakimotoK. Koyama


The Viscoelastic Behavior of Electrorheological Fluid under Squeeze Flow

A. NittaN. GohkoH. KimuraY. MasubuchiJ. TakimotoK. Koyama


Electrorheological Effect of Polymer Blend inSlit Flow

K. AikawaH. KimuraN. GohkoY. MasubuchiJ. TakimotoK. Koyama


Characteristics of Polymer Melts under Planar Elongation

A. NishiokaT. TakahashiY. MasubuchiJ. TakimotoK. Koyama


VoL 41(12) pp.293-294 (1999)

Relation between Strain-hardening Property of Elongational Viscosity and Long-timeRelaxation for PS/UHMW-PS

A. MinegishiA. NishiokaT. TakahashiY. MasubuchiJ. TakimotoK. Koyama


Vol. 41(12) pp.407-408 (1999)

- 329 -

(##&)% mss a,

Vol.#Relation between Elongational Viscosity and Internal Structure for SBS Block Copolymer Melt

H. NakamimaT. TakahashiY. MasubuchiJ. TakimotoK. Koyama


Vol. 41(12) pp.399-400 (1999)

Development of Shear Flow Thermal Rheometer (SFTR) for direct measurement of crystallization fraction of polymer melts under shear deformation

W. NagatakeT. TakahashiY. MasubuchiJ. TakimotoK. Koyama

Polymer Vol. 41(1) pp.523-531 (2000)

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Inclusion-dissociation transition in the complex formation between molecular nanotubes and linear polymer chains in solutions

YasushiOkumuraKohzo ItoR. Hayakawa

Phys. Rev. Lett. Vol. 80, Issue 22, pp.5003-5006(1998)

Inclusion complex formation of cyclodextrin and polyaniline.

K. YoshidaT. Shimomura Kohzo ItoR. Hayakawa

Langmuir Vol. 15, Issue 4, pp.910-913 (1998)

Two-dimensional spectroscipy of electric birefringence relaxation in frequency domain: Measurment method for second-order nonlinear aafter-effect function.

Kozo Hosokawa T. ShimomuraH. FurusawaY. KimuraKohzo Ito

J. Chem. Phys. Vol. 110 (8),pp.4101-4108 (1999)

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Switching transition of molecular nanotubes forming an inclusion complex with block copolymers in solutions

Y. Okumura Kohzo ItoR. Hayakawa

Phy. Rev. E. Vol. 59, pp.3823-3826 (1999)

- 330 -

(##&) voi.g;Dynamic light scattering in a periodically stationary system

Kohzo ItoY. MaruyamaN. HiroyasuR. Hayakawa

Langumuir Vol. 15 pp.4139-4142 (1999)

Low- and high-frequency electric birefringence relaxations in linear polyelectrolyte solutions

Yuko Nagamine Kohzo ItoR. Hayakawa

Langumuir Vol. 15 pp.4135-4138 (1999)

Dynamics of the inclusion complex formation between molecular nanotubes and flexible polymer chains

T. MiuraKohzo ItoR. Hayakawa

J. Phys. Soc.Jpn.

Vol. 68 pp.1740- 1745 (1999)

Molecular Weight Dependence of Dielectric Behavior of Polymer electrolytes under Shear Flow

S. InoueY. KimuraKohzo ItoR. Hayakawa

Jpn J. Appl.Phys. Part 2

Vol. 38 pp.665-667 (1999)

Dielectric relaxation of glass-forming organicliquid in the crossover regime between normal and supercooled liquid states

Takuya FujimaH. Furusawa Kohzo ItoR. Hayakawa

Jpn J. Appl.Phys. Part 2

Vol. 38 pp.1046-1048 (1999)

Inclusion behavior between molecular nanotubes and linear polymer chains in aqueous solutions

Eiji IkedaY. OkumuraT. Shimomura Kohozo ItoR. Hayakawa

J. Chem. Phys. Vol. 112 pp.4321-4325 (2000)

Mm#*## (##&&)mm EH

voi.#;Viscoelastic model of phase separation in colloidal suspensions and emulsions

Hajime Tanaka Phys. Rev. E. Vol.59 pp.6842-6852 (1999)

Viscoelastic Phase Separation and Transient Formation of Spongelike Patterns

Hajime Tanaka Proceedings ofthe OUM'98

pp.91-99 (1999)

Viscoelastic Phase Separation of Complex Fluids: Roles of Dynamic Asymmetry

Hajime Tanaka IL NUOVO CIMENTO

Vol. 20 pp.2233- 2242 (1999)

- 331 -

($##&&)mtm b .3§\ Vol.#

Micellication behaviour of diblock copolymers in solution near the critical micelle temperature

Y. FukumineK. InomataA. TakanoT. Nose

Polymer in press (2000)

Mecellication and relaxation kinetics of diblock copolymers in dilute solution based on A-W theory. I. Description of a model for corre- corona type micelles

T. NoseK. I yam a

Comp. Theor. Polym. Sci.

in press (2000)

Static and Synamic Properties of Block- Copolymer Solution in Poor Solvent. I. A Light Scattering Study on Solutions in Weakly- Selective Solvents

T. Azuma0. TyagiT. Nose

Polymer J. Vol. 32 (2) pp.151-158 (2000)

Shear-Rate Dependence orf Shear-Induced Orientation in Morphology of Triblock Copolymer

K. ShimizuK. InomataT. Nose

KoubunshiRonbunshu

Vol. 56 (9) pp.565-570 (1999)

A Theoretical Consideration on SwollenMicelles Block Copolymers in dilute Solution

T. NoseN. Numasawa

Rep.Prog.Polym. Phys., Jnp.

Vol. 42,pp.53-54 (1999)

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Thermal-History Dependence of Polymerization-Induced Phase Separation

M. Okada T. Sakaguchi

Macromolecules Vol. 32 pp.4154-4156 (1999)

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Structure and Ordering Processes of Diblock Copolymer Associates in Solution

Takuhei Nose Molecular

Interactions and

Time-Scale

Organization in

Macromolecular Systems. (Osaka,

6/3-6 in 1998)

Springer-Verlarg Berlin Heidelberg 1999

332 -

(#s&&) 3§\ Vol.#Thermal-Noise-Induced First-Order Phase Transition In Symmetric Block Copolymers: Behavior of Block Copolymers as a Complex Liquid

T. Hashimoto Tadanori Koga Tuyoshi Koga N. Sakamoto

The Physics of Complex Liquids

VoL(1999)

Control of Self-Assembled Structure in Binary Mixtures of A-B Diblock Copolymer and A~C Diblock Copolymer by Changing theInteraction between B and C Block Chians

K. KimishimaH. JinnnaiT. Hashimoto

Macromolecules VoL 32, pp.2585 (1999)

Quantitative Analysis of the Staining of a Polyisoprene-block -polystyrene

A. E. RibbeJ. BodycombT. Hashimoto

Macromolecules VoL 32,pp.3154 (1999)

308 (1999)

Ultra-small-angle x-ray scattering studies on order-disorder transition in diblock copolymers

Tadanori Koga Tuyoshi KogaT. Hashimoto

J. Chem. Phys. VoL pp.11076(1999)

Effect of Annealing on the Perfection ofOrdered Structure of High Asymmetric diblock copolymer

D. YamaguchiT. HashimotoN Y. Vaidya C- D Han

Macromolecules Vol. 32, pp.7696 (1999)

Solid-Solid Phase Transformation in Soft Matters: Thermoreversible Transformation between BCC-Spheres and HexagonalCylinders in Block Copolymers

T. HashimotoK. Kimishima Tadanori Koga

The Japan Institute of Metsls Proceedings

VoL120lMIC-3) Pt.II, pp.1377 (1999)

(#:&&) Vol.#Comparison of Dielectric and Viscoelastic Relaxation Functions of cis -Polyisoprenes:Test of Tube Dilation Molecular Picture

Y. MatsumiyaH. WatanabeK. Osaki

Macromolecules Vol. 33 (2), pp.499-506 (2000)

Tube Dilation Process in Star-Branched cis~ Polyisoprenes

H. WatanabeY. MatsumiyaK. Osaki

J. Polym. Sci. part B. Polym. Phys.

Viscoelasticity and Dynamics of Entangled Polymers

H. Watanabe Prog. Polym.Sci.

Vol. 24 (9) pp.1253-1403 (2000)

- 333 -

(##&&)mams,■*§-, Vol.S?

Dielectric Response of Polymer Films Confined Between Mica Surfaces

Y.-K. ChoH. WatanabeS. Granick

J. Chem. Phys. Vol. 110 (19) pp.9688-9696(1999)

Microstructural Changes in a Colloidal Liquid in the Shear Thinning and Shear Tickening Regimes

M. C. Newstein H. WangN. P.BalsaraA. A. LefebvreY. ShinidmanH. WatanabeK. Osaki

J. Chem. Phys. Vol. 110 (10)pp.4827-4838(1999)

Stress Overshoot in Shear Flow of anEntangled Polymer with Bimodal Molecular Weight Distribution

K. OsakiH. WatanabeT. Inoue

J. Soc. Rheol. Japan

Vol. 27 (1) pp.63-64 (1999)

Rheo-Dielectrics: Its Applicability H. WatanabeT. SatoY. MatsumiyaT. InoueK. Osaki


Vol. 27 (2) pp.121-125 (1999)

Synthesis and Linear Viscoelasticity of Model Comb Polymers.

Y. MatsumiyaH. WatanabeT. SatoK. Osaki


Vol. 27 (2) pp.127-128 (1999)

Effects of Spatial Confinement on Dielectric Relaxation of Block Copolymers having Tail, Loop, and Bridge Conformations

H. WatanabeT. SatoK. OsakiY. Matsumiya S.H.Anastasiadis


Vol. 27 (83) pp.173-182 (1999)

1H and 19F NMR study of the CounterionEffect on the Micellar Structures Formed by Tetraethylammonium and Lithium Perfiuorooctylsulfbnates. 2. Mixed Systems

D.P.BossevM. MatsumotoT. SatoH. WatanabeM. Nakahara

J. Phys. Chem.B.

Vol. 103 (39)pp.8259-8366(1999)

Shape Recovery of a Dispersed Droplet Phase and Stress Relaxation after Application of Step Shear Strains in a Polystylene/Polycarbonate Blend Melt

K. OkamotoM. TakahashiH. YamaneH. KashiharaH. WatanabeT. Masuda

J. Rheol. Vol. 43 (4) pp.951-965 (1999)

On the Loops to Bridges Ratio in Ordered Triblock Copolymers: An Investigation by Dielectric Relaxation Spectroscopy and Computer Simulations

K. KaratasosS. H.AnastasadisT. PakulaH. Watanabe 1

Macromolecules Vol. 33 (2) pp.523-542 (2000)

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Date post:	20-Feb-2023
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