Introduction of Ultra-High-Throughput Design and ...

Introduction of

Ultra-High-Throughput Design and

Prototyping Technology for

Ultra-Advanced Materials

Development Project (U2M)

1 Ver. 2019/5/7-3

Research Association of High-Throughput Design and

Development for Advanced Functional Materials

(ADMAT)

National Institute of

Advanced Industrial Science and Technology

(AIST)

Target and Output of U2M PJ

＜Target＞In our National Project, we develop a data-based material design scheme

for organic materials on the basis of advanced computational simulation,

artificial intelligence (AI) and experiments such as innovative material

processing and advanced characterization. It will replace the traditional

material development protocol ever based on hunch and experience with

an AI based one, which is expected to largely increase competitiveness

of materials industries.

<Output Aim>The main focus of this project is to enhance the quality of material data to

increase prediction the reliability of AI, which is achieved by the cutting-

edge methodology development for computational simulations, high-

throughput processing and advanced characterization as well as the

combination between theory and experiment. On the basis of these, the

cycle number and tact time will be reduced to one-twentieth as

compared with present numbers.

2

Basic Plan by NEDO

<Expected Effects>✓ Game Changer in Functional Material Development: From Hunch and

Experience to AI based Predictions

✓ Bringing Competitiveness to Materials Industries

<List of Items for Implementation>✓ Computer Simulator Development for ‘in Silico’ Prediction of

Structure-Property Relation in Organic/Polymer Materials

✓ Precise Simulation and Multiscale Simulation for the Prediction.

✓ AI based Design of Functional Organic Materials Using Materials Data

✓ Materials Data from High-Throughput Processing and Advanced

Characterization as well as Computer Simulations

Features and Expected Effects of U2M

Features: Computational Science + AI

for R&D of Functional Materials

3

Positron

Annihilation

Electron

Spectroscopic

Imaging TEMContinuous

Extruded

Foaming

High-Throughput Synthesis

R&D by Orchestration/Collaboration of

Simulation/AI, Processing and Characterization

Multiscale Simulators

Concept of U2M: Three-in-one efforts: CMD, Processing & Characterization

Super

Computer

High Speed and

Variable Processes

Advanced Characterizations of

the Relationship between

Structure and Function

Computational

Material Design

(CMD)

Advanced Nano-

Characterization

Functional Materials

Development

High-Speed/

Innovative

Processing

4

AtomReaction/

Polymerization

Monomer/

Polymer

Higher

Order

Structure

Polymer

Reaction/

Surface

Modification

Hybrid

Materials

(Org/Org.,

Org./Inorg.)

Molding and

Foaming

Processing

R&D of Advanced Functional Materials by Fundamental Technologies

5

11⑨ CNT Spinning

Graphene Synthesis

Nanodispersion Process

⑬ Evaluation of

Nanocarbon Materials

Target

Items

Conductivity

Advanced Functional Materials

SwitchingSealing and

Loss

Mechanical

Strength and

Thermal Property

Chemical

Efficiency and

Selectivity

⑫ Flow-type

XAFS and NMR

⑪ Multiscale 3D Structure Analysis

⑩ Surface and InterfaceCharacterization

⑧ Flow Process⑦ Blend and

Foam Process⑥ Heterojunction

(Nanoparticle Synthesis)

① Carrier Transport Calc.② External Field

Response Calc.

③ Functional

Polymer Calc.

④ Reactive

Fluid Calc.

First-Principles/Molecular Dynamics Calculation

Multiscale Simulation

Feedback

⑤ Deep Learning, Machine Learning (AI), and Discrete Geometric Analysis

Comp. Sci.

Processing

Adv. Charac.

Nanocarbon

Materials

Semiconducting

Materials

Functional

Dielectric

Materials

High-

Performance

Polymers

Functional

Chemicals(High-Performance

Catalyst)

Functional

Demand

Required

Basic

Technology

Assumed Products from U2M Project

6

Functional Chemicals(High-Performance Catalyst)

Functional Chemicals and

Materials from Natural Products

and CO2, etc.

Func.Maters.

Display Materials, Functional

Rubber Materials, etc.

Variable

Synthesis by

Flow Reactor

Functional

Monomer

a b

Dielectric Materials

Organic/Inorganic Hybrid

Condenser with High

Voltage Endurance and

High Dielectric ConstantCar Components, etc.

High-Performance

Polymeric Materials

High-Performance

Composite Materials,

Electronic Materials, etc.


(CNT, Graphene)

Light & High-Performance Wire

Harness, Electric Cable, Heat

Release Materials for Vehicles

Flexible Display, Lighting

Equipment, etc.

Wire Harness, Wiring of

Motor for Motorcar

Conductive Rubber,

Thermostable Resin,

Exothermic Materials, etc.

Semiconductors

Transparent Thermochromic

Film, Organic Semiconductor

Visible Transmittance > 70%

Near-

Infrared

Functional Nanoparticles

Near-IR Cut-Off


Near-

Infrared

In Summer

In Winter

Visible Light

and near-IR

Transmission

R&D Theme: Linkage for High Speed Development

7

⑥Variable Processes for Heterojunction Materials (Nanoparticle Synthesis)

⑦Blend and Foam of Polymer Composites

⑧Flow Reactor for Variable Synthesis (High Throughput)

⑨Nanocarbon Processes

⑩Structural Characterization of Surface and Interface/Multi Properties

Characterization in Nanoscale Area (Sum Frequency Generation Spectroscopy

and Nano-Probe)

⑪Three-dimensional Structure Analysis of Organic (Inorganic) Composite

Materials (TEM, Positron Annihilation and X-Ray CT)

⑫Highly Sensitive in-situ Measurement in Flow Process (XAFS and NMR)

⑬Structure and Property Evaluation of Nanocarbon Materials

Co

mp

. S

ci.

Pro

ce

ss

Ad

v. C

ha

rac.

AtomReaction/

Polymerization

Monomer/

Polymer

Higher

Order

Structure

Polymer

Reaction/

Surface

Modification

Hybrid

Materials

(Org/Org.,

Org./Inorg.)

Molding and

Forming

Processing

① Multiscale Simulator for Carrier Transport

② Large-scale Simulator for Complex Material and its External Field Response

③ Multiscale Simulator for Functional Nano-polymeric Material

④ Multiscale Simulator for Reactive Fluid

⑤ Deep Learning, Machine Learning and Discrete Geometric Analysis for

Materials Data

Comp. Sci.-1: R&D of Functional Maters. with Comp. Sci.

8

AI

Feedback

MICRO

MACRO

MESO

Micro-Macro Linkage

Input

Data

Output

Data

Inverse

Problem

Comp. Sci.

AI

AI

Input

Data

Nanostructured Polymer

Simulator

Multiscale Simulator

Nanostructured Polymer

Simulator

Output

DataInput

Data

Output

Data

Co

mp

os

itio

n/S

tru

ctu

re

Ma

teri

als

Fu

ncti

on

DB

AI L

earn

ing

Co

mp

osit

ion

/Str

uctu

re

Carrier Transport/

Reactive Fluid Simulator

(Macrodevice, Fluid)

Carrier Transport/External Field

Response/Reaction Simulation

(First-Principles, Atomic Level)

Comp. Sci.-2: Nanostructures Design by Computer

9

MICRO

MESO

MACRO

Materials Design by Multiscale Calculations

Fluid/Continuum

Finite Element Method

Coarse-grained

Model

Molecular

Dynamics

First-Principles

Molecular Dynamics

Quantum Chemistry/

First-Principles Material Based Device Simulation

Length10-9 m

(1 nm)

10-6 m

(1 μm)

10-3 s

10-6 s

10-9 s

10-12 s

Time

Two Examples of AI Application to Computer Simulation

10

AI for Forward Problem: AI to Bridge Multiscale Simulations

Forward Problem Solver

MICRO

Simulator（First-Principles, Atom ）

◆ Deep & Machine Learning

Function

Prediction

for Module

◆ Visualizing, etc.

DATA DATAForward Problem Solver

MESO-MACRO

Simulator（Hierarchical Structure

Macro-device, Fluid）

Forward Problem Solver

MICRO-MESO

Simulator（Monomer-Polymer

Process)


AI AI AI

AI

Coarse

Graining

DATA

AI for Inverse Problem

Trained

AIAI Inference

Composition Space

Str

uctu

re S

pa

ce

Edification

Target

Functions


Learning Data(Structure-Property Relation by Computer Simulation and Experiment)

Str

uctu

re S

pa

ce

Composition Space

Coarse

Graining

Developed Simulators

・Carrier Transport Simulator （Extended-CONQUEST）・Interfacial Dynamics of Atoms and Reaction Simulator(I)

(ESM-RISM)

・ Interfacial Dynamics of Atoms and Reaction Simulator (II)

（HybridQMCLT）・Monte Carlo Full-Band Device Simulator

・External Field Response Simulator

・Voltage-Controlled Coarse Grained Molecular Dynamics

Simulator (I, II) (Extended-COGNAC, LAMMPS）

・Multi-Task Interface （Extended-OCTA）・Filler-Polymer Composite Simulator（Extended-KAPSEL)

・Nanocarbon Composite Simulator （SOBA)

・Reactive Fluid Simulator

11

Semiconductors

Transparent Thermochromic

Film, Organic Semiconductor


Organic/Inorganic Hybrid

Condenser with High

Voltage Endurance and

High Dielectric Constant

Functional Chemicals(High-Performance Catalyst)

Functional Chemicals and

Materials from Natural Products

and CO2, etc.

Func.Maters.

Display Materials, Functional Rubber

Materials, etc.

Variable Synthesis by

Flow Reactor

Functional Monomer

a b


(CNT, Graphene)

Light & High-Performance Wire

Harness, Electric Cable, Heat

Release Materials for Vehicles

Flexible Display, Lighting

Equipment, etc.

Wire Harness, Wiring of

Motor for Motorcar

Conductive Rubber,

Thermostable Resin,

Exothermic Materials, etc.

Car Components, etc.

High-Performance

Polymeric Materials

High-Performance

Composite Materials,

Electronic Materials, etc.


Near-

Infrared


Near-IR Cut-Off


Near-

Infrared

In Summer

In Winter

Visible Light

and near-IR

Transmission

Process-1: Process Engineering and R&D for Functional Materials

12

Heterojunction Materials

Polymeric Composites

Flow Reactor


Ble

nd a

nd

Foam

Spinning, Large Area, Over-Layer

Processing

Feedback

Co

mpu

tati

ona

l S

cie

nc

e

and

AI

Lea

rn

ing

Nano-

Part

icle

Variable

Synth

esis

Tri

al o

f M

od

el

Mate

ria

ls

Advanced

Characteri-

zation

Str

uctu

re a

nd

Fun

cti

on/

Ob

se

rvati

on D

ata

Process-2: High-Throughput and Innovative Processing

13

Time

100 nm

Atom/Molecule Nanoparticle/Nanocarbon

Flow Reaction

Chemical

Operation

Cracking

Chemical Reaction

Control

Kneading

Phase Equilibrium

Mechanical

Operation

Dispersion Control

Crystal Growth Control

Morphology and Shape Control

Spinning,

Over-Layer,

Foaming,

Large-area

Composite

Length10-9 m

(1 nm)10-6 m

(1 μm)

Adv. Charact.-1: Adv. Charact. and R&D for Functional Maters.

14

Feedback

Advanced Characterization

Multiscale Structure and

Composition Analysis

Functional

Charact.

Positron

Electron Microscopy

Nano-Probe

Spectroscopy

SFG and

Various

Spectrosc.

X-Ray CT

XAFS

NMR

MICRO MACRO

Pro

ce

ssin

g

Str

. &

Fu

nc

tio

n,

Ob

s. D

ataIn-situ Measurement

Co

mp

uta

tio

nal

Sc

ien

ce

& A

I

Adv. Charact.-2: Nano Characterization and Evaluation

15

ESI-TEMPositron Annihilation

IR

VIS

SFG

SFG Spectroscopy

X線源

試料

二次元検出器

円錐放射型X線ビーム

観察拡大軸

試料回転と連動して透視画像を撮影装置制御・

再構成用PC３次元グラフィックスPC

X-Ray CT

試料

ナノプローブ

電気物性計測

照射光

光物性計測

Nano-Probe Spectroscopy

Chemical Reaction

In-situ MeasurementMultiscale Structure-Composition Analysis

Characterization of Structure-Function Correlation

Atom/Molecule

Nanostructure, Nanoparticle and NanocarbonComposite

DNP-NMR

Flow-Type XAFS

X線 X線透過窓

フローXAFSセル

Length10-9 m (1 nm) 10-6 m (1 μm)

Fu

ncti

on

al

Measu

rem

en

tS

tru

ctu

ral

Me

asu

rem

en

t

Materials Structure Design and Cooperation of

Comp. Sci., Process and Charact.

16

Time

Energy

Atom/Reaction

In-situ

Measurement

Multiscale 3D Structure Analysis

Dispersion/Orientation/

Interface Structure Control

Multi Properties Observation of Nanoscale Area (Function Evaluation)

MICRO

MACRO

Coarse-grained Model Fluid/Continuum Finite Element Method

Chemical Operation/Flow Reaction

Quantum Chemistry/

First-Principles/MD

Spinning, Over-Layer, Foaming、Large-Area

Morphology and Shape Control

Phase Equilibrium,

Mechanical Operation

Cracking & Kneaｄing

Dispersion Control

Hybrid Materials Composite

Heat Transfer/Conductivity, Thermal Response,

Elastic Modulus, Dielectric Constant

＜Physical Property Control＞Thermal Insulation, Shading,

High Strength, Thermostable,

High Voltage Endurance, etc.

Chemical Reaction

Control

Monomer/Polymer

Nano Particle, Nano Carbon

Surface

Modification

MESO

Nanoparticle

Length

10-9 m (1 nm) 10-6 m (1 μm) 10-3m (1 mm)

＜Function Control＞


Near-

Infrared


Near-IR Cut-Off


Near-

Infrared

In Summer

In Winter

Visible Light

and near-IR

Transmission

Future Image: High Throughput Design of Functional Materials

by Three-in-one efforts: Simulation, Processing & Characterization

17

Hierarchical and Hybrid

Structures and Properties

Length

TimeEnergy

10-9m 10-6m 10-0m10-3m

・Phase Separation

Structure

・Dispersion State

Monomer/

Polymer

First-

Principles

Quantum Chemistry

Molecular Dynamics

Coarse-Grained Model

Process Calc./

Finite Element

Method

Extension of

First Principles

・Hierarchical and

Interface Structure

Control

・Dispersion Control

・Shape ControlAtom/

Reaction

・c-Parameter

・Solubility

・P-V-T

・Catalytic Reaction Path

・Electron

Conductivity

・Dielectric

Function

・Interface Reaction

・Optical Properties

Foaming Process

Circulative Collaboration:

Process/Simulation/Characterization

AtomReaction/

Polymerization

Monomer/

Polymer

Higher

Order

Structure

Polymer

Reaction/

Surface

Modification

Hybrid

Materials

(Org/Org.,

Org./Inorg.)

Molding and

Forming

Processing

Fu

nc

tio

na

l M

ate

rials

Semiconductors


High Performance Polymer

Functional Chemicals

(High-Performance Catalyst)

Nanocarbon Materials,

Etc.

Implementation System

18

NEDO

18Companies

Focused Joint

Research at AIST

AIST ADMAT10

Universities

& Research

Institutes

Research Association of High-Throughput design and Development forAdvanced Functional Materials (ADMAT)

• Establish: July 12, 2016

• President： Kunihiro Koshizuka (KONICA MINOLTA, INC., Director)

• Member (18 Companies): Idemitsu Kosan Co., Ltd., UBE INDUSTRIES, LTD., KANEKA

CORPORATION, KONICA MINOLTA, INC., JSR Corporation, SHOWA DENKO K.K.,

SEKISUI PLASTICS CO., Ltd., DIC Corporation, TOSOH CORPORATION, Toray Industries,

Inc., NIPPON STEEL Chemical & Material CO., LTD., NIPPON SHOKUBAI CO., LTD., ZEON

CORPORATION, Panasonic Corporation, Hitachi Chemical Co., Ltd., FURUKAWA

ELECTRIC CO., LTD., Murata Manufacturing Co., Ltd., THE YOKOHAMA RUBBER CO., LTD.

METI

Joint

Research

Agreement

PL：Dr. Norimitsu Murayama(AIST, Vice President & General Director of Department of Materials & Chemistry)

Recommission

19

Annual Plan

FY 2016 FY 2017 FY 2018 FY 2019 FY 2020 FY 2021

Establishing

the Elements

of MD

Orchestration /

Collaboration

among (1), (2)

and (3)

Validation and Application of

the MD Protocol to Accelerate

Model Materials Development

• Augmenting Material Function Prediction

Software Module (Optimum Search, etc.)

• High-Throughput Experiments based on

Automated Material Process and

Characterization

• Validation of the AI based Material Design

R&D

Theme

(1)

R&D

Theme

(3)

R&D

Theme

(2)

Establishing the Elements of the Material Design (MD)

Establishing the Orchestration Scheme

for the Elements to Model Materials

Further Improvement of the M.D. Elements

Autonomous Development of Functional Materials

High-Throughput

and High-Precision

Manufacturing

Process

Mid

-Te

rm

Eva

luati

on

Ex-P

ost

Eva

luati

on

High-Throughput

and High-Resolution

Characterization

Computational

Material Design

<Grant Development> Grant

Theme

(4)

Functional Materials

Development using the

Computational Material Design

<Contracted Research and Development>

Future Efforts and Perspective for Application of Results

DESIGN TECHNOLOGYComputational Material Design Protocol

• Innovative Process

• Advanced Characterization

SIMULATORS・ Computational Simulation

EXPRIMENTAL

EQUIPMENTS・ Innovative Process

・ Advanced Characterization

Closed: Priority Use by ADMAT Partners

Softwares to be Opened

AIST to be Material Design Center

Offering Design Protocols and Rules to

Industries in Some Ways as Follows:・Consortium

・Cooperative Research

・Consulting

・Joint Facilities, etc.

Materials Design Platform

20

Computational

Material Design

(CMD)

Advanced Nano-

CharacterizationHigh Speed/

Innovative Process

On-Demand Material Data

Data Platform(Data Manipulation, Analysis and

Management, etc.)

AI Technology

Recipes for New Functional

Materials

Orchestration of the Three Material

Design Elements

Th

e C

ore

of th

e M

ate

rial D

es

ign

Cen

ter

AIST Local

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