introduction of ultra-high-throughput design and
TRANSCRIPT
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.
Nanocarbon Materials
(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
Functional Nanoparticles
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)
◆ Deep & Machine Learning
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
◆ Deep & Machine Learning
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
Dielectric Materials
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
Nanocarbon Materials
(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.
Visible Transmittance > 70%
Near-
Infrared
Functional Nanoparticles
Near-IR Cut-Off
Functional Nanoparticles
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
Nanocarbon Materials
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>
Visible Transmittance > 70%
Near-
Infrared
Functional Nanoparticles
Near-IR Cut-Off
Functional Nanoparticles
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
Dielectric Materials
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