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Thematic Simulation Platform
for Nano Materials Design
Kwang-Ryeol Lee
Computational Science Center
Korea Institute of Science and Technology
(krlee@kist.re.kr)
Materials Design Platforms @ KIST
http://nano.vfab.org http://battery.vfab.org
Korea Pat. 10-1474331 (2014.12.12)
US Pat. Pend. 14/103,165 (2013.12.11)
Japan Pat. Pend. 2013-262911 (2013.12.19)
EU Pat. Pend. 13196981.8 (2013.12.12)
Korea Pat. Pend. 10-2015-0161348 (2015.11.17)
Korea Pat. Pend. 10-2016-0004593 (2016.1.14)
Korea Pat. Pend. 10-2016-0004594 (2016.1.14)
Computational Research
C60 deposition on Si (Carbon 2014)
Pt12 on Graphene (JPCL 2012)
Cu Thin Film on Ta (011) (JAP 2009)
Si Lithiation (PCCP 2015)
“Atomic Scale Design of Materials”
• From Interpretation to Prediction
– Revolutionary increase in computing power
– Advancement of computing method
(1998 Nobel Prize in Chemistry)
– Accumulated knowledge of the interatomic modeling
(2013 Nobel Prize in Chemistry)
~106 times faster during last 20 years
New Paradigm of Materials Research
Source : Sci. Am. (2013.12)
V-Sb-Ce-TiO2 de-Nox Catalyst for Diesel Engine for Ship
(Technology Transfer to Doosan Engine, 2013)
Sb-V2O5/TiO2 de-Nox Catalyst
for Sintering Furnace of POSCO
(Technology Transfer for DY E&C, 2011)
Case I: Development of de-NOx Catalyst
TT Contract : 2.0M$ + RR
Courtesy of Dr. Heon-Pil Ha
Dopant Search by Computation
Two Issues
• Low Temp Activation
– 300~450oC
– Reheating required
• Resistance against S Poisoning
– SO3+NH3  (NH4)HSO4
– Surface reactivity significantly
degraded
Adsorption
Energy
Calculation
Electronic and
Atomic Structure
Calculation
Suggestion of Electronic and Atomic
Structure Modification
Oxygen defects, Promoter doping & Supporter
Sb was the solution!
0 2 4 6 8 10 12 14 16 18 20
0
50
100
150
200
250
300
350
400
450
500
SO2,Conc.(ppm)
Time (h)
240oC
SO2 : 500ppm
NO: 800ppm
NH3 : 800ppm
SV: 60000
O2 : 3%
H2O: 6%
Sb Doped
V(2)/DT51
Sb added V-Ti-O
Case II: Better Y2O3:Bi3+ Phosphor
Dr. Hee Chae Choi (Comp.) Dr. Sohye Cho (Exp.)
JMCC (2014)
Case III: Li doping to Y2O3:Bi3+ Phosphor
Submitted (2016)
Dr. Hee Chae Choi (Comp.) Dr. Sohye Cho (Exp.)
Computation for Everyone?
Computation for Everyone?
Materials Design Platforms @ KIST
http://nano.vfab.org http://battery.vfab.org
Korea Pat. 10-1474331 (2014.12.12)
US Pat. Pend. 14/103,165 (2013.12.11)
Japan Pat. Pend. 2013-262911 (2013.12.19)
EU Pat. Pend. 13196981.8 (2013.12.12)
Korea Pat. Pend. 10-2015-0161348 (2015.11.17)
Korea Pat. Pend. 10-2016-0004593 (2016.1.14)
Korea Pat. Pend. 10-2016-0004594 (2016.1.14)
Basic Concept of KIST Platform
Home Made
Codes
SRIM & TRIM
KIST Server Farm
Environment where Computation is EASY!
Basic Structure of the Platform
Cluster Supercomputer for Computing
Work Flow Control Server
Computation Control
TB
Parameter
DB
Crystal
Structure
DB
MD Force
Field DB
Computation
Parameter
DB
API
Computation Codes
Computation Codes
Computation Codes
Computation Codes
Computation Codes
Computation Codes
LAMMPS, VASP,
in-house Codes
Computation Results &
Experimental Data
DB
Informatics
vfab.org : Portal of Thematic Platforms
Nano Device Structure
Analysis
Nano Device Property Analysis
Nano
TCAD
Nano TCAD Platform
Nanoscale Process
Simulation
Working Environment on the WEB
Mimic the procedure of the experimental works,
as closely as possible!
http://nano.vfab.org
http://nano.vfab.org
http://nano.vfab.org
http://nano.vfab.org
http://nano.vfab.org
Start-up Company
Knowledge-based Service : Simulation Consulting
Multiscale simulation for materials designSimulation environment with lower entrance barrier
Web-based Service : Simulation on Demand
http://simulation.re.kr
Min-Ho Lee Hee Chae Choi Han-Eol Cho
Korea Pat. Pending 10-2016-0054511 (2016.5.3)
vfab.org : Portal of Thematic Platforms
Battery Materials Design Platform
http://battery.vfab.org
Anode Design Module
ReaxFF parameters
(C-Si-Li-O-H-P-F)
First-principles Calculations
Anode Modeler
Reactive MD
of Lithiation &
Delithiation
Analysis Tools
Electrolyte Design Module
Enumerate Molecule
Structures
Quantum
Chemistry
Calculation
Property DB
Electrolyte
Molecules DB
SEI Simulation Module
Electrolyte Molecule DB Anode DB
Electrolyte Modeler
Interface Builder
Reactive
MD
Simulation
Analysis
of Products
Cathode Design Module
Crystal BuilderCrystal Structure DB
Enumerate
Defective & Doped Crystals
Ab initio High
Throughput Calculations
Analysis and Informatics
Full Cell and Reliability Test Module
Acknowledgement
• Funding
– Korea Institute of Science and Technology
– Korean Ministry of Science, ICT and Future Planning
– Korean Ministry of Trade, Industry, and Energy
Platform Economy: Startup Became Easy.
Initial Budget of the Startup in Silicon Valley : 5M$5K$ (’00’13)
Social Idea Platform : Quirky Fabrication Platform : Tech-Shop / FABLAB
Cloud Funding Platform : Kick-Starter Evaluation Platform : Living Lab
Source : M. Lee, Creative Managing and Future Strategy (2014.10.23, KAIST MBA)
Same Trend in R&D Sector
Discoveries
Inventions
Breakthrough
Analysis PlatformResearch Ideas of
• New Materials
• New Process
• New Applications
Synthesis Platform
Theory / Modeling /
Simulation Platform
Materials Innovation Platform by NSF (2014)
Evolution of Computation
Notwithstanding this prevalence and impact, it (computation) is often still
performed using the renaissance model of individual artisans gathered in
a workshop, under the guidance of an established practitioner.
- G. Pizzi et al. J. Comp. Mater. Sci. 111, 218 (2016)
From This
Renaissance
Model
To
Modern
Platforms!
Global Trend in Materials Research
• Multi-TRL Research
From Materials Design to Products
• Platform based Materials Research
Closed-looped Collaboration Platform
between Synthesis, Characterization and Theory
• Data Driven Research
Rise of Data in Materials Research
Computation and Data Driven Research
Rapid Increase in Computing Power
(x1,000,000 for Last 20 Years)
Data Available Anywhere
Development of Computation Method
(DFT and Interatomic Potential)

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Thermatic simulation platform for nano materials design in kist

  • 1. Thematic Simulation Platform for Nano Materials Design Kwang-Ryeol Lee Computational Science Center Korea Institute of Science and Technology (krlee@kist.re.kr)
  • 2. Materials Design Platforms @ KIST http://nano.vfab.org http://battery.vfab.org Korea Pat. 10-1474331 (2014.12.12) US Pat. Pend. 14/103,165 (2013.12.11) Japan Pat. Pend. 2013-262911 (2013.12.19) EU Pat. Pend. 13196981.8 (2013.12.12) Korea Pat. Pend. 10-2015-0161348 (2015.11.17) Korea Pat. Pend. 10-2016-0004593 (2016.1.14) Korea Pat. Pend. 10-2016-0004594 (2016.1.14)
  • 3. Computational Research C60 deposition on Si (Carbon 2014) Pt12 on Graphene (JPCL 2012) Cu Thin Film on Ta (011) (JAP 2009) Si Lithiation (PCCP 2015)
  • 4. “Atomic Scale Design of Materials” • From Interpretation to Prediction – Revolutionary increase in computing power – Advancement of computing method (1998 Nobel Prize in Chemistry) – Accumulated knowledge of the interatomic modeling (2013 Nobel Prize in Chemistry) ~106 times faster during last 20 years
  • 5. New Paradigm of Materials Research Source : Sci. Am. (2013.12)
  • 6. V-Sb-Ce-TiO2 de-Nox Catalyst for Diesel Engine for Ship (Technology Transfer to Doosan Engine, 2013) Sb-V2O5/TiO2 de-Nox Catalyst for Sintering Furnace of POSCO (Technology Transfer for DY E&C, 2011) Case I: Development of de-NOx Catalyst TT Contract : 2.0M$ + RR Courtesy of Dr. Heon-Pil Ha
  • 7. Dopant Search by Computation Two Issues • Low Temp Activation – 300~450oC – Reheating required • Resistance against S Poisoning – SO3+NH3  (NH4)HSO4 – Surface reactivity significantly degraded Adsorption Energy Calculation Electronic and Atomic Structure Calculation Suggestion of Electronic and Atomic Structure Modification Oxygen defects, Promoter doping & Supporter
  • 8. Sb was the solution! 0 2 4 6 8 10 12 14 16 18 20 0 50 100 150 200 250 300 350 400 450 500 SO2,Conc.(ppm) Time (h) 240oC SO2 : 500ppm NO: 800ppm NH3 : 800ppm SV: 60000 O2 : 3% H2O: 6% Sb Doped V(2)/DT51 Sb added V-Ti-O
  • 9. Case II: Better Y2O3:Bi3+ Phosphor Dr. Hee Chae Choi (Comp.) Dr. Sohye Cho (Exp.) JMCC (2014)
  • 10. Case III: Li doping to Y2O3:Bi3+ Phosphor Submitted (2016) Dr. Hee Chae Choi (Comp.) Dr. Sohye Cho (Exp.)
  • 13. Materials Design Platforms @ KIST http://nano.vfab.org http://battery.vfab.org Korea Pat. 10-1474331 (2014.12.12) US Pat. Pend. 14/103,165 (2013.12.11) Japan Pat. Pend. 2013-262911 (2013.12.19) EU Pat. Pend. 13196981.8 (2013.12.12) Korea Pat. Pend. 10-2015-0161348 (2015.11.17) Korea Pat. Pend. 10-2016-0004593 (2016.1.14) Korea Pat. Pend. 10-2016-0004594 (2016.1.14)
  • 14. Basic Concept of KIST Platform Home Made Codes SRIM & TRIM KIST Server Farm Environment where Computation is EASY!
  • 15. Basic Structure of the Platform Cluster Supercomputer for Computing Work Flow Control Server Computation Control TB Parameter DB Crystal Structure DB MD Force Field DB Computation Parameter DB API Computation Codes Computation Codes Computation Codes Computation Codes Computation Codes Computation Codes LAMMPS, VASP, in-house Codes Computation Results & Experimental Data DB Informatics
  • 16. vfab.org : Portal of Thematic Platforms
  • 17. Nano Device Structure Analysis Nano Device Property Analysis Nano TCAD Nano TCAD Platform Nanoscale Process Simulation
  • 18. Working Environment on the WEB Mimic the procedure of the experimental works, as closely as possible!
  • 24. Start-up Company Knowledge-based Service : Simulation Consulting Multiscale simulation for materials designSimulation environment with lower entrance barrier Web-based Service : Simulation on Demand http://simulation.re.kr Min-Ho Lee Hee Chae Choi Han-Eol Cho Korea Pat. Pending 10-2016-0054511 (2016.5.3)
  • 25. vfab.org : Portal of Thematic Platforms
  • 26. Battery Materials Design Platform http://battery.vfab.org
  • 27. Anode Design Module ReaxFF parameters (C-Si-Li-O-H-P-F) First-principles Calculations Anode Modeler Reactive MD of Lithiation & Delithiation Analysis Tools
  • 28. Electrolyte Design Module Enumerate Molecule Structures Quantum Chemistry Calculation Property DB Electrolyte Molecules DB
  • 29. SEI Simulation Module Electrolyte Molecule DB Anode DB Electrolyte Modeler Interface Builder Reactive MD Simulation Analysis of Products
  • 30. Cathode Design Module Crystal BuilderCrystal Structure DB Enumerate Defective & Doped Crystals Ab initio High Throughput Calculations Analysis and Informatics
  • 31. Full Cell and Reliability Test Module
  • 32. Acknowledgement • Funding – Korea Institute of Science and Technology – Korean Ministry of Science, ICT and Future Planning – Korean Ministry of Trade, Industry, and Energy
  • 33.
  • 34. Platform Economy: Startup Became Easy. Initial Budget of the Startup in Silicon Valley : 5M$5K$ (’00’13) Social Idea Platform : Quirky Fabrication Platform : Tech-Shop / FABLAB Cloud Funding Platform : Kick-Starter Evaluation Platform : Living Lab Source : M. Lee, Creative Managing and Future Strategy (2014.10.23, KAIST MBA)
  • 35. Same Trend in R&D Sector Discoveries Inventions Breakthrough Analysis PlatformResearch Ideas of • New Materials • New Process • New Applications Synthesis Platform Theory / Modeling / Simulation Platform Materials Innovation Platform by NSF (2014)
  • 36. Evolution of Computation Notwithstanding this prevalence and impact, it (computation) is often still performed using the renaissance model of individual artisans gathered in a workshop, under the guidance of an established practitioner. - G. Pizzi et al. J. Comp. Mater. Sci. 111, 218 (2016) From This Renaissance Model To Modern Platforms!
  • 37. Global Trend in Materials Research • Multi-TRL Research From Materials Design to Products • Platform based Materials Research Closed-looped Collaboration Platform between Synthesis, Characterization and Theory • Data Driven Research Rise of Data in Materials Research
  • 38. Computation and Data Driven Research Rapid Increase in Computing Power (x1,000,000 for Last 20 Years) Data Available Anywhere Development of Computation Method (DFT and Interatomic Potential)