Nan

o W

G 1

2 M

arch

201

5

1

Why in the world do we need a nanomaterials description system? – How CODATA and VAMAS answers that question

Co-ChairsJohn RumbleSteve FreimanClayton Teague

CODATA-VAMAS Working Group on the Description of Nanomaterials

Nan

o W

G 1

2 M

arch

201

5

Why a Description System for Nanomaterials?

Motivation• Chemical

nomenclature is not enough

• Bulk materials descriptions cannot handle quantum and size effects

• Why care?

Need method to• Specify a specific

nanomaterial (uniqueness)• Correlate accurately a

functionality (F) or property to a specific feature(s)

• F = f( x1, x2,…, xn)• If F is toxicity, critical to

know which xis are important and describe them accurately 2

Nan

o W

G 1

2 M

arch

201

5

Purpose of the Uniform Description System (UDS)

• To describe nanomaterials accurately and effectively on an international, multi-disciplinary basis• To bridge the gap between chemistry (individual

molecules) and bulk materials (1023 atoms)• Capture unique features of nanomaterials

• Build on work of ISO, OECD, IUPAC, IUCr, ASTM, others• Prestandardization effort to be extended by SDOs and

other groups

• Making it available at no charge and putting it in the public domain

3

Nan

o W

G 1

2 M

arch

201

5

UDS Works with both Nanomaterials Definitions

ISO TC229 definition of a nanomaterial :• “A Nanomaterial is a material with any external dimension in the

nanoscale [approximately 1 nm to 100 nm] and or having internal structure or surface structure in the nanoscale.”

The European Commission definition of a nanomaterial:• “A natural, incidental or manufactured material containing particles, in

an unbound state or as an aggregate or as an agglomerate and where, for 50 % or more of the particles in the number size distribution, one or more external dimensions is in the size range 1 nm - 100 nm.

• “In specific cases and where warranted by concerns for the environment, health, safety or competitiveness the number size distribution threshold of 50 % may be replaced by a threshold between 1 and 50 %. 4

Nan

o W

G 1

2 M

arch

201

5

What do we mean by the term “nanomaterial”

UDS works with• ISO definition• EU definition

Engineered, manufactured, and natural nanomaterials• Individual nano-objects• Collections of nano-objects• Bulk materials containing nano-objects• Bulk materials with nanoscale features

5

Nan

o W

G 1

2 M

arch

201

5

The Information Used for Reporting Data

6

Nanomaterial

Measurement Conditions

Properties and Functionalities

Under

Has

Nan

o W

G 1

2 M

arch

201

5

The Information Used for Reporting Data

7

Description of Nanomaterial

Measurement Conditions

Properties and Functionalities

Under

Has

Definition of the property, data values, units, uncertainty, etc.

Method, equipment, test conditions, etc.

Nan

o W

G 1

2 M

arch

201

5

The Information Used for Reporting Data

8

Description of Nanomaterial

Measurement Conditions

Properties and Functionalities

Under

Has

Definition of the property, data values, units, uncertainty, etc.

Method, equipment, test conditions, etc.

What the UDS Does

Nan

o W

G 1

2 M

arch

201

5

The Information Used for Reporting Data

9

Description of Nanomaterial

Measurement Conditions

Properties and Functionalities

Under

Has

Definition of the property, data values, units, uncertainty, etc.

Method, equipment, test conditions, etc.

What the UDS Does

What test method standards do

Nan

o W

G 1

2 M

arch

201

5

What does it mean to “identify” a nanomaterial?

• Uniqueness: The ability of a description system to differentiate one nanomaterial from all other nanomaterials and to establish which particular nanomaterial is being described within a broad range of disciplines and user communities

• Equivalency: The ability of a description system to establish that two nanomaterials, as assessed by different disciplines or user communities, are the same to whatever degree desired.

10

Nan

o W

G 1

2 M

arch

201

5

Approach

Reviewed work of • Nanotechnology

committees ISO, ASTM, OECD

• Nanoinformatics resources (NPO, NMR)

• Materials data standards and databases

• Modeling of engineering information

• Survey of nano community11

Nan

o W

G 1

2 M

arch

201

5

Approach

Reviewed work of • Nanotechnology

committees ISO, ASTM, OECD

• Nanoinformatics resources (NPO, NMR)

• Materials data standards and databases

• Modeling of engineering information

• Survey of nano community

Concluded• Must be systematic• Use terminology nano-

community understands• Take advantage of existing

work (IUCr, IUPAC, ISO)• Break model into

manageable pieces (ASTM E49, CEN/SERES, ISO 10303)

• Define things carefully12

Nan

o W

G 1

2 M

arch

201

5

What kind of information is needed to describe (“identify”) a nanomaterial?

13

Nanomaterial Uniform Description System (UDS)

General Identifiers Characterization

Nano-object

Bulk material containing individually identifiable nano-objects

Collection of nano-objects

Bulk material that has nanoscale features

Production Specifications

Nan

o W

G 1

2 M

arch

201

5

What kind of information is needed to describe (“identify”) a nanomaterial?

14

Nanomaterial Uniform Description System (UDS)

General Identifiers Characterization

Nano-object

Bulk material containing individually identifiable nano-objects

Collection of nano-objects

Bulk material that has nanoscale features

Production Specifications

Covered in present

UDS

Nan

o W

G 1

2 M

arch

201

5

15

MAJOR INFORMATION CATEGORIES USED TO DESCRIBE A NANOMATERIAL

Information Category Description

General Identifiers General names and classes for a nanomaterial

CharacterizationMeasurement results that taken together uniquely describes physical, chemical, structural, and other characteristics of a nanomaterial

ProductionGeneral and specific information describing the production of a nanomaterial. Production is assumed to have a distinct initial phase followed by one or more post-production phases

Specification Detailed information about specification documentation according to which a nanomaterial has been produced or documented.

Nan

o W

G 1

2 M

arch

201

5

Characterization of a Nano-Object

Following categories describe an individual nano-object 1. Shape2. Size3. Chemical composition4. Physical structure5. Crystallographic structure6. Surface description

16

Nan

o W

G 1

2 M

arch

201

5

Collection of Nano-objects

Following categories describe collections of nano-objects1. Composition2. Physical Structure3. Interfaces4. Surface 5. Size Distribution6. Stability7. Topology

17

Nan

o W

G 1

2 M

arch

201

5

Using the Categories

• Detailed descriptors included in version 1.0 of the UDS• Use existing details where exists• ISO TC 229 (shape), IUPAC (chemistry), IUCr (crystal structure),

EU (size distribution), others

• Some areas need extensive work to define quantitative descriptors• Surface description, topology, physical structure, stability

• UDS can be used as roadmap for identifying areas where better descriptions are required

18

Nan

o W

G 1

2 M

arch

201

5

Uses of the UDS

• Nanoinformatics • Regulatory actions• Standards developers • Correlation of properties with nanomaterial features• Researchers • Purchase of nanomaterials • Prediction of properties and evaluation of materials for

use

19

Nan

o W

G 1

2 M

arch

201

5

Nanoinformatics

• Many groups will build data collections or measurement results• Users in turn will want to use multiple data resources to

gain access to comprehensive information• The UDS provides a neutral backbone for building

database schemas and ontologies • Information from different resources can be then

compared and contrasted correctly

20

Nan

o W

G 1

2 M

arch

201

5

Comparison with Existing Nanoinformatics Resources

WG holding workshop in Washington DC area, June 2014, for nanoinformatics community to compare dictionaries, schemas and ontologies with UDS• Compiling technical dictionary from the UDS tables• Hopefully can compare descriptors and definitions with

other nanoinformatics resources• Number of significant gaps exist in critical areas

(surfaces, topology, physical structure (one model does not fit all), stability)

• Nanoscience is progressing quickly and new description challenges are evolving

21

Nan

o W

G 1

2 M

arch

201

5

Prediction of properties and evaluation of materials for use

• Adoption of nanomaterials for use in products and other applications depends on the availability of reliable data about their performance under specified conditions

• The UDS provides a mechanism for consistent reporting of data as well as the use of data from multiple sources in design and performance prediction software

22

Nan

o W

G 1

2 M

arch

201

5

Groups Working with CODATA and VAMAS

• International Council for Science (ICSU)• International Union of Pure and Applied Chemistry• International Union of Toxicology• International Union of Crystallography• International Union of Pharmacology• International Union of Materials Societies• International Union of Biochemistry and Molecular Biology• International Union of Pure and Applied Pure• International Union of Physical and Engineering Science in Medicine• International Union of Food Science and Technology• International Union of Nutritional Science• International Union n the Conservation of Nature• International Union of Mathematical Sciences• International Union of Biological Sciences

23

Nan

o W

G 1

2 M

arch

201

5

Review and Future

WG has involved over 80 experts from 15 countries• 14 international unions are members• Representatives from ISO, ASTM, OECD• Funding from International Council for Science (ICSU)• Travel and workshops

• Five international and regional workshops held• Presentations at numerous conferences/blogs/etc.• Freely available at www.codata.org/nanomaterials

Next steps• Workshop for nanoinformatics community (Washington June 2015)• Reaching out to standards development organizations 24