Changing the World
by Mining the
Materials Genome
Curt Breneman
Dean of Science
April 7, 2015
History of Materials
Technology: Part 1
Natural Products
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Stone Age – 2.5 M years ago
Mesolithic pick
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Image Credit: Museum of the Stone Age
Neolithic hide scraper
Stone Age Materials: Shaped
Bone & Ivory
Needles
Bone
Harpoon
Point
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Image Credit: Smithsonian Institution
Stone Age Materials: Fabricated
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Image Credit: Smithsonian Institution
Neolithic Clay
Pottery
History of Materials
Technology: Part 2
Prototypes
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Bronze Age: 3000B.C.-1000B.C.
Bronze Greek Helmet
Bronze Helmet
(discovered in modernday Spain)
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Image Credit: Ancient History Encyclopedia; Encyclopaedia Britannica
Bronze Age: Korea
Asian Developments in Bronze
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Image Credit: National Museum of Korea, Seoul
Bronze Age: Transitional Technology
Early Hemp Paper
Cast Iron
Mirror
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Image Credit: National Museum of Korea, Seoul
Early Ore of Iron
Compass
Iron Age: 1200 B.C. – 800 A.D.
Iron Helmet
Iron Farm
Tools
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Image
Credit: The British Museum; Ancient Craft
Horse Trappings
History of Materials
Technology: Part 3
Optimization and Invention
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Roman Developments
Glass Goblet
Roman Concrete
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Image Credit: Matthias Kabel; Grand Tour Collection
Medieval Materials: 5th – 15th century
China: Porcelain
wine cup
Europe: Steel
Crossbow
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Image Credit: University of Sussex
History of Materials
Technology: Part 4
Enabling Change
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Medieval Materials: 5th – 15th century
First microscope
(glass lens)
Type metal alloy
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Image Credit: Daniel Ullrich
Industrial Revolution: 18th -19th Century
Coal
Steam Engine
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Image Credit: Getty Images; Rensselaer Polytechnic Institute
Cotton textiles
Industrial Revolution: 18th -19th Century
Portland Cement – Thames Tunnel
Large-scale production of Sulfuric
Acid & Sodium Carbonate
Steel Production
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Industrial Revolution
Voltaic Pile – first battery
(copper/zinc)
Petroleum
Electricity: Light Bulbs
and Telephones
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Image Credit: Daniele Pugliesi
Materials and The Present
Engineered Materials
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20th Century – Present Day:
Transportation
Automobiles, Planes, and
Spacecraft: Steel and
Wood to Aluminum,
Aluminum Alloys, Plastic,
and Magnesium Alloys
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Image
Credit: Smithsonian Institute, Lincoln, NASA, Boeing,
M.W. McFarland
20th Century – Present Day
Vulcanized Rubber
Selenium Solar Cell
Pyrex
Silicon
Superconductivity
Stainless Steel
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Image
Credit: WiseGeek, Dow Chemical, Pyrex, Henry
Mühlpfordt, CNET
20th Century – Present Day: Polymers
Cellophane
Nylon
Teflon
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Image
Credit: Schwinn, Amazon, Mark Murphy
Neoprene
Biomedical nanoparticles
Gold nanoshell particles (150 nm diameter) injected into bloodstream of mice –
penetrate tumors but not healthy tissue. Nanoparticles absorb infrared light
that otherwise passes through body tissue. Nanoshells heat up, killing cancer
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tissues….(Courtesy J. West et al, Rice U.)
High Temperature Materials
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Image
Credit: Wired
The Future of Materials
Multifunctional Materials by Design
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The Grand Challenge
“What if we could design, develop and manufacture
new materials 2x fast and 2x cheaper than is
currently possible?”
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The Grand Challenge Domain
POLYMERS
Nanoparticle dispersion in polymers
NANOMATERIALS
Processing & Manufacturing
Our Challenge: How do we predict the properties of new materials using methods that are scalable,
grounded in physics, and are not so slow or expensive that they are unfeasible?
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Image
Credit: C. Breneman
BIOMOLECULES
Collaborative
Networks
What infrastructure would this require?
Computational
Tools
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Experimental
Tools
Materials Genome Initiative
Multi-agency
initiative launched
in 2011
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How should the data be collected,
curated, stored and utilized?
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MGI@RPI
Changing the World one Material at a time
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Rensselaer Institute for Data Exploration and Applications
The Rensselaer IDEA
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MGI@RPI = cMDIS + IDEA
Center for Materials, Devices, and Integrated
Systems (cMDIS)
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Courtesy
R. Hull, RPI
cMDIS Strategic Focus Areas
Predictive Materials
Science
Intelligent and
Adaptive
Built Environment
Human Body Computer
Interface
Sustainable
Energy
D. Eigler
http://www.almaden.ibm.com/vis/stm/
Fabrication/
Synthesis
Measurement
Net-Zero Energy Footprint
Clean Energy Capture
Computation/
Simulation
Processing / Manufacturing of
Wonderful New Things
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From basic principles to
predictive physicochemical
properties
Fabrication 
Characterization 
Predictive Properties
Generation of devices,
sensors
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Courtesy
J. Dordick, RPI
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•
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Health monitoring devices
Integrated network of sensors
Data  Decision making
Brain-computer interface
•
Neuroscience
•
AI/Cognitive Science
•
Data Analytics
•
Imaging
Translational linkages
Lighting – Grid
Interfaces
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Responsive and
adaptive/evolving
Sensitive and
selective
Self-aware, selfhealing
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Lighting – Building
Interfaces
Breadth of sources
Integration 
Efficiency
New materials
Transmission and
storage
Material-to-Device Paradigm
Environmental
Sensors
Energy
Application
End Use
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Lightweight
Virtual Materials Discovery
Workflow
Fragments
of interest
In silico
combinatorial
synthesis
DFT
Lead
Structures
Synthesizability
Verification
Dielectric
Constant,
Band Gap & Tg
MQSPR
Fingerprints
MQSPR
MQSPR
Solvent
evaluation
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Image
Credit: C. Breneman
Ready to
synthesize
DFT MD MQSPR
Dielectric Dielectric Constant,
Loss, Tg electronic and ionic
components
Modified &
Proposed
Polymers
Nano Surfaces
Porous Graphene
Structure
Nano film
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Courtesy H. Terrones, RPI
NanoMine
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Courtesy
Brinson, Chen, and Shadler, 2012
Polymer Nanocomposites
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Atomistic level
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Microscopic level
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Predict dispersion of fillers in the
composites
Continuum level
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Predict fundamental physical
parameters
Finite element simulation
Predict macroscopic response of the
composites (currently, rheologic and
dielectric properties )
Data Analytics
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At all scale levels
Synthesis, Mining, Analysis
Heuristic Modeling
Couple w Physics-based Modeling
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Courtesy Brinson, Chen, and Shadler
hu
Charged
oligomer
UV
E field
Photosensitive
polymer
heat
Thermoresponsive
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polymer
Energy/electron
transfer
donor/acceptor
Li, Y., et al., ACS Appl. Mater.
Interfaces, DOI: 10.1021/am405332a,
2014
Matrix-compatible
polymer brush
Matrix compatibility
Surface
functionality
Bimodal brush
Nanoparticle with
superior intrinsic
properties
Mixed bimodal
brush
Li, Y., et al., ACS Appl. Mater. Interfaces,
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DOI:
10.1021/am405332a, 2014
+
Multimodal brush with
highly integrated
functionalities
Materials Informatics Web Tool
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http://reccr.chem.rpi.edu/polymerizer/
MGI@RPI
Transformational Research
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Transformative NanoThermoelectrics
• Rapid, scalable, costeffective manufacturing
• Tuning Interfacial thermal
transport
• Waste heat harvesting
• Solid state refrigeration
Ramanath et al., Nature Matter. 11, 233 (2012).
Ramanath
et al., Nature , 447, 299 (2007).
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Smart Sensors
Tiny Implantable Sensors for
Medical Applications
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Courtesy
E. Ledet, RPI
Energy Applications
Water flowing over surfaces with nanomaterial graphene
coating can generate an electric current.
Power density is
comparable to that of
solar energy.
Courtesy P. Dhiman, F. Yavari, X. Mi, H. Gullapalli, Y. Shi, P.
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Ajayan, and N. Koratkar
Energy Applications
Paper Battery
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Courtesy R. Linhardt, RPI
Functional Surfaces
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Courtesy
C. Breneman, RPI
Nanocomposite Biofilm
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Courtesy J. Dordick, RPI
Smart Lighting
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The World’s Darkest Material
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Courtesy
S. Lin, RPI
Transformative Thinking
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Where do we want to be?
Where are we now?
What steps do we need to take to get from here
to there?
“We get what we celebrate”
- Dean Kamen

Star Trek
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Star Tac
Siri…