Nano-enabled Properties By Design

Nano-enabled Properties By
Design: Lessons Learned
From Other Industries
Anne Chaka, Ph.D.
Senior Research Scientist
Physics Laboratory
[email protected]
1
Nano is very exciting
Biomimetics
Light interacts with
features similar in size
with its wavelength
Photonics Developing New
Materials to interact
with Light in Precise
Ways
Source: Belcher et al 1999
White
Beetle
Source Sambles 2001
Source: Hallam 2007
Nano has incredible potential
Strength of Materials: building blocks and interfaces
Gecko Feet
enamel
Gecko
dentin
bone
Source :K Autumn, PNAS 2006
nacre
Source :Gao, Fratzl et al, PNAS 2004
Nanocrystalline
Cellulose
Nano is hard…
Because it is really, really small
Image sequence courtesy of John Small, NIST
Nano is very complicated
Challenges for Composites
• Make a giant pot of spaghetti with meatballs
• Divide into servings
• Five meatballs per serving
Nano is very complicated
Challenges for Composites
• Make a giant pot of spaghetti with meatballs
• Divide into servings
• Five meatballs per serving
What if the meatballs are 10 nm across?
Nano is very complicated
Challenges for Composites
• Make a giant pot of spaghetti with meatballs
• Divide into servings
• Five meatballs per serving
What if the meatballs are 10 nm across?
• Uneven dispersion of constituents
• Local variation in properties
• Results in Resistance, Fracturing, etc
Consistency
• If a product cannot be measured
it cannot be manufactured.
• If a product cannot be made safely
it should not be manufactured.
• If a product cannot be measured
how would you even know?
Outline
• Overview of nanotechnology at NIST
• Sources of information
• Industrial drivers and needs
• Nanoproperties by design:
• Best practices
• Barriers
• Examples of successes and state of the art
• Opportunities
NIST Mission
To promote U.S. innovation
and industrial
competitiveness by
advancing
• measurement science
• standards
• technology
in ways that enhance
economic security and
improve our quality of life
10
NIST responds to urgent national needs
Comprehensive World
Trade Center Investigation
• Recommended 30 improvements in
building standards and practices , many
already being put in place by private
sector
Standards for E-voting
• Supporting an advisory committee
to the Election Assistance
Commission that produc ed a
“complete rewrite” of standards to
ensure accuracy, usability, and
security of voting machines
11
NIST has two main campuses
Gaithersburg, MD
Boulder, CO
Courtesy HDR Arc hitecture, Inc./Steve Hall ©Hedrich Blessing
©Geoffrey W heeler
12
NIST has unique facilities
Courtesy HDR Arc hitecture, Inc./Steve Hall ©Hedrich Blessing
Center for Nanoscale
Science & Technology
Advanced Chemical
Sciences Lab
©Robert Rathe
Advanced Measurement
Laboratory
NIST Center for Neutron Research
13
The NIST Laboratori es
• 1,100 PIs
• 2,600 Research associates
• 1,600 field staff in partner organizations
14
NIST has worldworld -class staff
Jan Hall
2005 Nobel Prize
in Physics
John Cahn
1998 National Medal of
Science
Eric Cornell
2001 Nobel Prize
in Physics
Bill Phillips
1997 Nobel Prize
in Physics
Anneke Sengers
2003 L’OréalL’Oréal -UNESCO
Women in Science Award
Debbie Jin
2003 MacArthur
Fellowship
15
NIST infrastructure paves the
way to innovation
The equivalent of research “roads and bridges ” the industrial and
scientific communit ies need to develop and commercializ e new
technologies
• Groundbreak ing research
tools that foster new fields —
quantum information,
nanotechnology, bioscience
• Better meas urement
methods to ensure quality
• Performanc e measures for
accurate technology
comparisons
• Standards to assure fairness
in trade
16
NIST Food-Matrix SRMs
1
2
3
4
100% Fat
0% Protein
0% Carbohydrate
5
+
1
6
++
+
3
2
+ +
5+
0% Fat + +
0% Protein
100% Carbohydrate
+
++
4
+
++
+
+
+
6
7
+
+
8
+
9
+
+
0% Fat
100% Protein
0% Carbohydrate
7
9
SRM 1563 Coconut Oil
SRM 2384 Baking Chocolate
SRM 2387 Peanut Butter
SRM 1546 Meat Homogenate
SRM 1845a Whole Egg Powder
SRM 2383 Baby Food Composite
SRM 2383a Baby Food Composite*
SRM 3233 Fortified Breakfast
Cereal*
SRM 3287 Blueberries*
SRM 1846 Infant Formula
SRM 1849 Infant/Adult Nutritional
Formula*
SRM 1548a Typical Diet
SRM 1544 Fatty Acids in a Frozen
Diet Composite
SRM 1549a Whole Milk Powder*
SRM 1566b Oyster Tissue
SRM 1570a Spinach Leaves
SRM 2385 Spinach
SRM 3234 Soy Flour*
SRM 1946 Lake Superior Fish Tissue
SRM 1947 Lake Michigan Fish
Tissue
SRM 1974b Mussel Tissue
SRM 3244 Ephedra-Containing
Protein
Powder
Accuracy Rates Found in
FDA’s Study of Labeling Accuracy
•
•
•
•
•
•
•
•
•
•
•
•
Total carbohydrate - 98%
Total fat - 96%
Sugar - 95%
Calories - 93%
Saturated fat - 93%
Sodium - 90%
Cholesterol - 80%
Dietary fiber - 80%
Calcium - 80%
Vitamin C - 80%
Iron - 69%
Vitamin A - 54%
1997
Workshop
1999
Workshop
Additives and preservatives
x
Alcoholic beverages
x
VA
Tec
h/
USDA
Allergens
x
Amino acids
x
(2007)
Industry
x
Calibrants
x
Fiber
x
Genetically engineered foods
x
Iron in enriched grains and cereals
x
Juice authenticity
Microbiological
x
x
Moisture in grain
Mycotoxins
x
x
x
x
Natural pyrrethroids
Nutrition profile
x
x
x
x
x
Omega-3 and -6 fatty acids
x
ORAC (Oxygen Radical Absorbance Capacity)
x
Pesticides
x
Phycotoxins
x
Phytonutrients
Sugar standard
x
x
x
Vitamins
x
x
x
x
Trans-fatty acids
Veterinary drug residues
x
x
x
x
x
Organic Contaminants (PAHs, PCBs,
Pesticides) and Methylmercury
• SRM 1588b Cod Liver Oil
• SRM 1946 Lake Superior Fish Tissue
• SRM 1974b Organics in Mussel Tissue
Other Contaminants
• SRM 2387 Peanut Butter – Aflatoxins,
acrylamide
• SRM 2384 Baking Chocolate - Acrylamide
Elements and Methylmercury
• SRM 1588b Oyster Tissue
• SRM 1947 Lake Michigan Fish Tissue
SRMs for Dietary Supplements
NIST is working with the National Institutes of Health’s Office of Dietary
Supplements and the Food and Drug Administration to produce SRMs for:
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Ephedra (5 materials)
Cod Liver Oil
Carrot Extract in Oil
Ginkgo (3 materials)
Bitter Orange (3 materials)
Saw Palmetto (2 materials)
Botanical oils containing omega-3 and -6 fatty acids
(borage, perilla, flax, evening primrose)
Multivitamin/Multielement Tablets
Green Tea (3 materials)
Tocopherols in Edible Oils
Blueberries, Bilberries, Cranberries
Fish Oils
St. John’s Wort
Soy
Fish Oils
Black Cohosh Available
Analysis in progress
Kudzu
In preparation
Red Clover
NIST Nano Reference Materials
Most Recent Addition:
Gold nanopartciles
three sizes; 10 nm, 30 nm, 60 nm
Presently Available:
Polystyrene (down to 60 nm)
Dimensional features on substrates
Near Future:
Single-walled carbon nanotubes (SWCNTs)
likely three types; powder, pellet, liquid
TiO2
Future:
Many under consideration
Contact: Angela Hight Walker
[email protected]
*Co-funded by NCI
Sample Accomplishments: Taking Measure
of Nanotechnology
– Nanoscale gold particle SRMs
• Targeted for biomedical research
• 10 nm, 30 nm, 60 nm
– High-throughput method for
length-based separation of nanotubes
• Ultracentrifugation, provisional patent
• Best optical properties ever reported
Nanoparticle SRMs
– First measurements of length-dependent
toxicity & cellular uptake of CNT
• NCL (NIST, NCI, FDA…)
Separation by
Ultracentrifugation
Length-dependent
cellular uptake
NIST’s Technical Role in Nano
• Development of the
measurement technology
– What is measured
– How it is measured
– Determination of the
limitations of the
measurement process
• Development of new standards
• Development of uncertainty
statement
– Provides a means of
comparison of metrology
techniques
How Big??
SEM Micrograph
Image Intentionally Covered
Accelerating Voltage
Magnification
Micrometer marker
Which is Correct?
What if this had been a quantum dot
or a carbon nanotube?
What would your frame of reference
have been?
Nanometrology Instrumentation
Capabilities and Challenges
www.nano.gov
Sources of Information
Sources of Information
Industrial Roadmaps in Nanotechnology
– Semiconductor
– Chemical Industry Vision 2020
– Forest Products
Government-sponsored Workshops & Studies
– National Nanotechnology Initiative
– Interagency Working Group - Measurements in
Nanomanufacturing
– Industrial Applications of Molecular and
Materials Modeling
– NIST Cross-Industry Workshop in
Nanomanufacturing
Other Industries have
mapped a way forward
Each industry has:
www.chemicalvision2020.org
§Nanotechnology Industry Priorities
§Underlying Science needs
Nanomaterial
Development
Today and in
The Future
www.chemicalvision2020.org
Nano in the Manufacturing
Value Chain
Nanomanufac tured
feedstock
material
Value-added
processes
Value-added
processes
Product
Value-added
processes
Product
or
Initial
feedstock &
value-added
processes
Nanomanufac tured
value-added
process
Nanotechnology and the Forest
Products Industry
Materials Perspective:
•
Stewards and converters of an abundant,
renewable biological raw material that has not
yet been explored and exploited at the
nanoscale
Applications Perspective:
•
Potential use promises significant
improvements in quality and functionality for
products and processes
www.fpl.fs.fed.us
www.agenda2020.org
www.nanotechforest.org
Major Industrial Sectors Have Identified
Predictive Modeling as Essential For
Nanotechnology
– Chemical Industry with NNI published Chemical Vision
2020 Nanotechnology Research Roadmap: 2003
– Semiconductor Industry with NNI published
Nanotechnology Research Needs
– Chemical & Semiconductor Industries Jointly
Semi & Chem Joint Needs
Synthesis
Metrology
Modeling
Developed NanoEHS Research Needs
– Jointly identified Metrology & Modeling Needs 11/05
• NIST Meeting
– Developed Joint Chemical & Semiconductor
Nanomaterial Modeling Needs with NIST
• Modeling, Metrology & Characterization
Requirements
www.chemicalvision2020.org
NIST Workshop on
“Cross-Industry Issues in Nanomanufacturing”
May, 2008
Nanoscale Science, Engineering, and Technology Subcommittee of the
National Nanotechnolog y Initiative (NNI) in collaboration with the
Nanomanufacturing Industry Liaison and Innovation Working Group.
• Forest Products and Paper
• Pharmaceuticals & Medical Devices
• Automotive
• Aerospace
• Food
• Minerals
• Chemical
• Semiconductors
• Environmental , Health & Safety Agencies
www.energetics.gov/nanocrosscutmay08
Report due soon: [email protected]
Cellulose Nanowiskers
Workshop Objectives
• To identify common problems and common solutions
across widely different industries
• Specific to nanotechnology, manufacturing
processes, and performance of nanomaterials in
commercial products
• Precompetitive level
• Requires translation of commercial problems into
fundamental scientific questions
Acceptance of Nanotechnology
Current Mindset
• Nanotechnology is scary
• Nanotechnology is futuristic
• Proponents of nanotechnology care only about
nanotechnology
Target Mindset
• Nanotechnology is plain, normal, vanilla
• Nanotechnology has been used all over
• Solutions may exist at any length scale
It will take more than Engineering to gain acceptance
NIST Workshop on
“Cross-Industry Issues in Nanomanufacturing”
May, 2008
Technical Focus Areas
• Understanding and controlling the surfacedependent properties of nanomaterials such as
dispersion, aggregation, and adhesion at their interface with a
matrix, with an emphasis on non-covalent bonding interactions
• Understanding and controlling multiple properties
of nanocomposites
• Characterizing nanomaterials and enhancing their
separation and fractionation to address challenges in
commercial production of uniform, high quality, stable, and
consistent (reproducible) nanomaterials in high volume
Important to all areas: Measurement, characterization,
modeling, performance properties, and environment health
and safety concerns.
Priority for Forest Products Industry
Non-covalent Bonding
Wood and paper held together by non-covalent bonds
(hydrogen bonding and van der Waals)
• Understand bonding mechanisms
– Hydrophilic / hydrophobic balance
• Identify novel ways to disassemble
wood
• Use non-covalent bonding as a way to
re-assemble forest-based materials
• Quantify forces
• Identify solvents and chemicals that
act on these non-covalent bonds
Non-covalent Interactions
are of Fundamental Importance
•
•
•
•
•
•
•
•
Protein structure & function
Molecular basis of disease
Drug efficacy
Diffusion, permeability, emulsion stability
Industrial fluid properties
Polymer properties
Consumer products
Coatings, paints, etc.
Industrial Drivers and Needs
Reduce time and cost to develop and to manufacture new products
• Nanotechnology is one of many approaches to solve technical problems
• Home runs not needed, but clear value over current technology must
be apparent
• Considerable investment required to test and manufacture
nanotechnology, before value is known
• Can the value be predicted?
– Lack of nanoscale property data to enable performance by design and sound
technical decision making
– Little insight into mechanisms and factors that govern performance
• Need to predictably scale up lab processes to manufacturing scale
“Industrial Applications of Molecular and
Materials Modeling”
NSF-Sponsored Study (2001):
• Detailed reports on 91 institutions (75+ companies)
• Lubrizol
• Additional data from 55 US companies who have
used molecular/materials modeling, 256 world-wide
institutions
NSF-sponsored Study: When modeling is mature, it
is regarded as a requirement to stay in business
Predictive modeling is an integrated part of
the problem-solving and design process
Continuum engineering models fit to experiment
Aerospace and Automotive Industries: Computational
Fluid Dynamics and Finite Element Analysis
“The Boeing 777 is the first jetliner to be 100
percent digitally designed... Throughout the
design process, the airplane was "preassembled" on the computer, eliminating the
need for a costly, full-scale mock-up.”
- The Boeing Company, Web Page
Qualitative atomistic models
Rohm & Haas: Molecular modeling of TiO2 paint formulations reduced
the number of experiments required from thousands to 300.
Quantitative models from first principles quantum mechanics - no data required for fitting
The Dow Chemical Company: heat of reaction for a hazardous material
1996
2002
Experiment
$70k
$100k
QM Calculation
$20k
$2k
John Brennan (Army Research Lab), Fiona Case (Case Scientific), Anne Chaka
(NIST), Kerwin Dobbs (DuPont), Daniel Friend (NIST), Dave Frurip (Dow), Peter
Gordon (ExxonMobil), Russ Johnson (NIST); Jonathan Moore (Dow), Ray
Mountain (NIST), Jim Olson (Dow), Rick Ross (3M), Martin Schiller (DuPont),
Vince Shen (NIST), Eric Stahlberg (Wittenberg)
http://fluidproperties.org/
Role of Predictive Modeling and
Simulation in Industry
Product Design and Discovery
• Relative trends are useful to screen large number of
compounds or formulations
• Provides insight into mechanism or chemical
characteristics that determine performance
• Provides a rational, strategic approach to problem
solving
Process Engineering
• Tool required
• Absolute values of results with quantified
uncertainty are essential
Enabling better
technical decisions
Predicting reliably
what will happen
Knowing why
something happens
Organized data
that leads to insights
regarding relationships
What happens
47
Wisdom
Knowledge
Information
Data
Enabling better
technical decisions
Predicting reliably
what will happen
Knowing why
something happens
Organized data
that leads to insights
regarding relationships
What happens
48
Wisdom
Knowledge
Information
Data
Predictive
modeling and
simulation are
essential to
transform data
into better
technical
decisions
The Role of Predictive Modeling
and Simulation
•
Predictive modeling and simulation enables us to see and understand what is
occurring at a level where instruments cannot. This is crucial for progress
in nanotechnology.
•
Experiment can tell us What happens, but theory and predictive modeling
tell us Why something happens.
•
Provides information that may not be obtainable by experiment. Key
variables can be isolated in a calculation that may not be possible in a real
experiment.
•
First principles quantum mechanics does not require parameters.
•
What are the performance limits if everything works? (Is the ultimate
performance worth the effort to improve the process? Are we not
achieving maximum performance because the physics isn’t right, or because
of a problem with the process?)
•
Aids intuition: What might work even better?
The Way Forward
Form a Cross-Industry Umbrella
Alliance
Priority Solutions: Enable market pull
• Integrate industry needs & academic funding to align
basic science and commercial needs
• Need for a Mechanism to Translate Commercial
Needs Into Fundamental Science Questions
• Develop Reference Systems (i.e., “Fruit Flies” )
Relating To Market Needs
• Well defined and well characterized model systems and platforms that
link market with fundamental science (like fruit fly for genetics)
• Captures essential aspects of a critical problem to be solved, brackets
range from physical characteristics (size, shape)
• Brackets range of chemical characteristics (hydrophobic- hydrophilic –
reactivity)
• Effectively coordinates research and enable valid comparisons
• Define important properties to consider in
manufacturing nanomaterials
Current Situation: Good News
• Multiple industries with nanotechnology roadmaps,
often identifying similar needs
• Gov’t agencies holding meetings trying to identify
industry interest in specific research
• Many gov’t agencies are pushing cross-industry
programs
• Several commercial successes in nano
• Large federal investment in nano research
• Multiple databases of property and performance data
are beginning to emerge
• Strong consensus on need for EHS
Current Situation: Bad News
•
Industrial alliances below critical mass to effectively drive science forward
•
Difficult to translate commercial product and process needs into
fundamental science questions
•
Research results published in technical journals or on web sites
• Systems are often poorly characterized. How to compare results
from different labs when there is no guarantee the system is the
same?
• Are results due to nanoproperty, impurity, or inaccurate
measurement?
• Negative results are not published (Invaluable to eliminate dead ends,
EHS)
•
Multiple databases starting to emerge, but not linked or coordinated
• Results often conflict or experiments under different conditions
• Research is fragmented; difficult to identify key gaps in knowledge
• Consolidated knowledge requires significant effort
Current Situation: Bad News (2)
•
Predictive quality of models is unknown without validation
• Major gaps in capabilities
•
Essential infrastructure is not glamorous and difficult to fund
• Property data is CRITICAL but not available
» May require project on the scale of the human genome
• Systematic, repetitive measurements to determine uncertainty
and sources of error
•
Concern if insufficient demonstration of nano success stories, interest
and investment will wane.
Needed Consortium and Roadmap
Activities
• Identify discrete and universal technical challenges to meet
industrial needs and priorities.
•
Establish the agenda and umbrella framework to address
these challenges by:
• Enabling cross-fertilization and identification of best practices using
currently available science and technology to deliver short-term
impact.
• Defining collaborative research programs that cross industrial sectors,
government agencies, and academic disciplines to address the more
difficult challenges and long-term needs.
• Identifying those that are appropriate for federal and/or industrial
funding, and lay the groundwork for formation of consortia and multiorganizational R&D projects.
Phase II
Fund Research in
Areas Special Interest
(Potential Matching Effort
or Funds from Gov’t Agencies)
Harvest Results from Existing Research
(Included in Base Membership)
Fund Research in
Areas Special Interest
Map Existing & New
Consortia & Initiatives
Access to Existing
Models
Knowledge Base in
Targeted Areas
Phase I
Multi-Industry
Consolidated Roadmap
c
in
A
la
re
b
U m
Multi-Industry Nanotechnology Research Interest Group
“Umbrella Alliance”
• Base membership would be kept low.
Phase III
New Funds Required
from Stakeholders
Cross-Industry Umbrella Alliance
Next steps:
Administrative Committee
• Define tasks that need to be done to establish sustainable
organization
• Determine organizational structure to best complete those tasks
• Recruit members and engage volunteers
• [email protected]
Technical Committee (A. Chaka)
•
•
•
•
•
•
Working in parallel
Complete workshop report
Identify additional cross-cutting issues
Are current technical groups the right ones?
Recruit members and engage volunteers
****Data Infrastructure Roadmap****
Conclusions
• Nanotechnology is experiencing the same type of challenges faced by
previous breakthrough technologies (transistor)
– Data, measurement, and manufacturing infrastructure is not yet in place
• Increased opportunities and risks
• Increased investment in fundamental science is required
• Common problems and common solutions across industrial sectors
• Participation and input in Cross-Industry Alliance and Technical
Roadmap activity is welcome!
Visit the NIST Booth
• Standard Reference Materials
• How to document measurement needs: United States Measurement
System (USMS)
• How to interact with NIST scientists
• User facilities
– Center for Nanoscale Science and Technology
– Center for Neutron Research
• Funding opportunity: Technology Innovation Program (TIP) Mike
Walsh
•
[email protected] 301-975-2481