ICME cyberinfrastructure
Encyclopedia
Integrated computational materials engineering
(ICME) involves the integration of experimental results, design models, simulations, and other computational data related to a variety of materials used in multiscale engineering and design. Central to the achievement of ICME goals has been the creation of a cyberinfrastructure
, a Web-based, collaborative platform which provides the ability to accumulate, organize and disseminate knowledge pertaining to materials science and engineering
to facilitate this information being broadly utilized, enhanced, and expanded.
The ICME cyberinfrastructure provides storage, access, and computational capabilities for an extensive network of manufacturing, design, and life-cycle simulation software. Within this software framework, data is archived, searchable and interactive, offering engineers and scientists a vast database of materials-related information for use in research, multiscale modeling
, simulation implementation, and an array of other activities in support of more efficient, less costly product development. Furthermore, the ICME cyberinfrastructure is expected to provide the capability to access and link application codes, including the development of protocols necessary to integrate hierarchical modeling approaches. With an emphasis on computational efficiency, experimental validation of models, and protecting intellectual property, the cyberinfrastructure assimilates 1) process-microstructure-property relations, 2) development of constitutive materials models that accurately predict multiscale material behaviors admitting microstructure/inclusions and history effects, 3) access to shared databases of analytical and experimental data, and 4) material models. As such, it is also crucial to identifying gaps in materials knowledge, which, in turn, guides the development of new materials theories, models, and simulation tools. Such a community-based knowledge foundation ultimately enables materials informatics systems that fuse high fidelity experimental databases with models of physical processes.
In addition, the vision of the ICME cyberinfrastructure is compatible with the National Science Foundation's (NSF) Cyberinfrastructure Vision for 21st Century Disovery, which advocates development and deployment of human-centered Information Technology (IT)
systems that address the needs of science and engineering communities and open new opportunities for enhancing education and workforce development programs. According to the NSF directive, IT systems, such as the ICME cyberinfrastructure, should provide access to tools, services, and other networked resources, including high-performance computing facilities, data repositories, and libraries of computational tools, enabling and reliably supporting secure and efficient nation-wide or global Virtual Organizations
spanning across administrative boundaries.
"The Internet-based collaborative materials science and engineering research and development environments that support advanced data acquisition, data and model storage, data and model management, data and model mining, data and model visualization, and other computing and information processing services required to develop an integrated computational materials engineering capability."
According to NMAB's vision, the building blocks of the ICME cyberinfrastructure are the individual web sites (Web Portals
) which offer access to information, data, and tools, each established for specific purposes by different organizations. Linked together, these "constituent" Web Portals will form the ICME cyberinfrastructure, or ICME "Supply-Chain," i.e., a series of well-established, capable and viable organizations. These organizations are to provide necessary portions of the ICME cyberinfrastructure's value chain:
is science cyberinfrastructure comprising community-contributed resources and geared toward educational applications, professional networking, and interactive simulation tools for nanotechnology
. Funded by the National Science Foundation (NSF), it is a product of the Network for Computational Nanotechnology (NCN), a multi-university initiative of eight member institutions including Purdue University, the University of California at Berkeley, the University of Illinois at Urbana-Champaign, Massachusetts Institute of Technology (MIT), the Molecular Foundry at Lawrence Berkeley National Laboratory, Norfolk State University, Northwestern University, and the University of Texas at El Paso. NCN was established to create a resource for nanoscience and nanotechnology via on-line services for research, education, and professional collaboration. NCN supports research efforts in nanoelectronics
, nanoelectromechanical systems (NEMS)
, nanofluidics
, nanomedicine
/biology, and nanophotonics
.
The 3D Material Atlas was originally developed through the D3-D Digital Materials program, sponsored by the Office of Naval Research (ONR)
and the Defense Advanced Projects Agency (DARPA), and is currently managed by the The Minerals, Metals & Materials Society (TMS).
State University, and Purdue University. The NSDL Materials Science and Engineering Pathway, MatDL, is managed at Kent State University to supports the integration of materials research and education with a targeted audience of undergraduates and above as well as collaboration with other cognate disciplines. MatDL serves the materials community by offering: 1. MatForge for development of open access computational tools and scripts; 2. Tools, like the Repository and Soft Matter Wiki, to describe, manage, exchange, archive, and disseminate data among national and international government-funded materials teams and centers; 3. Teaching Archive for collaborative development of core undergraduate materials science & engineering teaching materials; and 4. Virtual labs for use in undergraduate science courses.
and solid mechanics
involving physics‐based, predictive multiscale modeling
, multiscale experiments, and design optimization under uncertainty
tools. The Virtual Organization
is open to its participants through a “community of practice,” interactive Web site with the primary goal of accumulating and protecting the intellectual property
generated by the participants of the organization. The intellectual property includes experimental data, material models and constants, computational tools and software artifacts, and the knowledge pertaining to physics‐based multiscale models for selected properties and materials processing. To this end, research and development activities have focused on the development of the necessary IT infrastructure. Whenever possible, available Open Source
components (such as Java
‐based Web servers
, a Wiki
server, an Enterprise Service Bus
, a Subversion revision control system, and others) have been adopted, then augmented by custom modules (such as a secure data repository integrated with the online model calibration tools).
, self-contained simulation codes that test the predictions of these models, and reference data. This online resource will allow users to rapidly compare model predictions with reference data, to generate new predictions by uploading their own tests, and to download models conforming to community standards developed as part of this project. The critical mass of models and tests gathered in KIM from diverse scientific disciplines will then be used to develop a quantitative theoretical framework for evaluating the accuracy and precision of interatomic models, which together define their transferability. These transformative advances will provide, for the first time, rational guidelines for selecting appropriate interatomic models for given applications and will define a fundamentally new atomistic simulation methodology that provides error estimates for computed properties.
Data Gateway provides easy access to many (currently over 80) of the organization's scientific and technical databases, which cover a broad range of materials-related topics. The Gateway includes links to free online NIST data systems as well as to information on NIST PC databases available for purchase. In particular the NIST Materials Data Program provides evaluated data on phase equilibria, structure and characterization, and performance properties for various materials.
Integrated computational materials engineering
Integrated Computational Materials Engineering is an approach to design products, the materials that comprise them, and their associated materials processing methods by linking materials models at multiple length scales. Key words are "Integrated", involving integrating models at multiple length...
(ICME) involves the integration of experimental results, design models, simulations, and other computational data related to a variety of materials used in multiscale engineering and design. Central to the achievement of ICME goals has been the creation of a cyberinfrastructure
Cyberinfrastructure
United States federal research funders use the term cyberinfrastructure to describe research environments that support advanced data acquisition, data storage, data management, data integration, data mining, data visualization and other computing and information processing services distributed over...
, a Web-based, collaborative platform which provides the ability to accumulate, organize and disseminate knowledge pertaining to materials science and engineering
Materials science
Materials science is an interdisciplinary field applying the properties of matter to various areas of science and engineering. This scientific field investigates the relationship between the structure of materials at atomic or molecular scales and their macroscopic properties. It incorporates...
to facilitate this information being broadly utilized, enhanced, and expanded.
The ICME cyberinfrastructure provides storage, access, and computational capabilities for an extensive network of manufacturing, design, and life-cycle simulation software. Within this software framework, data is archived, searchable and interactive, offering engineers and scientists a vast database of materials-related information for use in research, multiscale modeling
Multiscale modeling
In engineering, mathematics, physics, meteorology and computer science, multiscale modeling is the field of solving physical problems which have important features at multiple scales, particularly multiple spatial and temporal scales. Important problems include scale linking...
, simulation implementation, and an array of other activities in support of more efficient, less costly product development. Furthermore, the ICME cyberinfrastructure is expected to provide the capability to access and link application codes, including the development of protocols necessary to integrate hierarchical modeling approaches. With an emphasis on computational efficiency, experimental validation of models, and protecting intellectual property, the cyberinfrastructure assimilates 1) process-microstructure-property relations, 2) development of constitutive materials models that accurately predict multiscale material behaviors admitting microstructure/inclusions and history effects, 3) access to shared databases of analytical and experimental data, and 4) material models. As such, it is also crucial to identifying gaps in materials knowledge, which, in turn, guides the development of new materials theories, models, and simulation tools. Such a community-based knowledge foundation ultimately enables materials informatics systems that fuse high fidelity experimental databases with models of physical processes.
In addition, the vision of the ICME cyberinfrastructure is compatible with the National Science Foundation's (NSF) Cyberinfrastructure Vision for 21st Century Disovery, which advocates development and deployment of human-centered Information Technology (IT)
Information technology
Information technology is the acquisition, processing, storage and dissemination of vocal, pictorial, textual and numerical information by a microelectronics-based combination of computing and telecommunications...
systems that address the needs of science and engineering communities and open new opportunities for enhancing education and workforce development programs. According to the NSF directive, IT systems, such as the ICME cyberinfrastructure, should provide access to tools, services, and other networked resources, including high-performance computing facilities, data repositories, and libraries of computational tools, enabling and reliably supporting secure and efficient nation-wide or global Virtual Organizations
Virtual Organization (Grid computing)
In grid computing, a Virtual Organization refers to a dynamic set of individuals or institutions defined around a set of resource-sharing rules and conditions...
spanning across administrative boundaries.
Implementation
The National Materials Advisory Board (NMAB) of the National Academy of Engineering (NAE) committee proposed the following definition for the term ICME cyberinfrastructure:"The Internet-based collaborative materials science and engineering research and development environments that support advanced data acquisition, data and model storage, data and model management, data and model mining, data and model visualization, and other computing and information processing services required to develop an integrated computational materials engineering capability."
According to NMAB's vision, the building blocks of the ICME cyberinfrastructure are the individual web sites (Web Portals
Web portal
A web portal or links page is a web site that functions as a point of access to information in the World Wide Web. A portal presents information from diverse sources in a unified way....
) which offer access to information, data, and tools, each established for specific purposes by different organizations. Linked together, these "constituent" Web Portals will form the ICME cyberinfrastructure, or ICME "Supply-Chain," i.e., a series of well-established, capable and viable organizations. These organizations are to provide necessary portions of the ICME cyberinfrastructure's value chain:
- Fundamental model development
- Model integration into software packages
- Maintenance of software tools
- Database generation
- Application engineering
- Customer approval and certification
nanoHub
The nanoHUBNanohub
nanoHUB.org is science cyberinfrastructure comprising community-contributed resources and geared toward educational applications, professional networking, and interactive simulation tools for nanotechnology...
is science cyberinfrastructure comprising community-contributed resources and geared toward educational applications, professional networking, and interactive simulation tools for nanotechnology
Nanotechnology
Nanotechnology is the study of manipulating matter on an atomic and molecular scale. Generally, nanotechnology deals with developing materials, devices, or other structures possessing at least one dimension sized from 1 to 100 nanometres...
. Funded by the National Science Foundation (NSF), it is a product of the Network for Computational Nanotechnology (NCN), a multi-university initiative of eight member institutions including Purdue University, the University of California at Berkeley, the University of Illinois at Urbana-Champaign, Massachusetts Institute of Technology (MIT), the Molecular Foundry at Lawrence Berkeley National Laboratory, Norfolk State University, Northwestern University, and the University of Texas at El Paso. NCN was established to create a resource for nanoscience and nanotechnology via on-line services for research, education, and professional collaboration. NCN supports research efforts in nanoelectronics
Nanoelectronics
Nanoelectronics refer to the use of nanotechnology on electronic components, especially transistors. Although the term nanotechnology is generally defined as utilizing technology less than 100 nm in size, nanoelectronics often refer to transistor devices that are so small that inter-atomic...
, nanoelectromechanical systems (NEMS)
Nanoelectromechanical systems
Nanoelectromechanical systems are devices integrating electrical and mechanical functionality on the nanoscale. NEMS form the logical next miniaturization step from so-called microelectromechanical systems, or MEMS devices...
, nanofluidics
Nanofluidics
Nanofluidics is the study of the behavior, manipulation, and control of fluids that are confined to structures of nanometer characteristic dimensions...
, nanomedicine
Nanomedicine
Nanomedicine is the medical application of nanotechnology. Nanomedicine ranges from the medical applications of nanomaterials, to nanoelectronic biosensors, and even possible future applications of molecular nanotechnology. Current problems for nanomedicine involve understanding the issues related...
/biology, and nanophotonics
Nanophotonics
Nanophotonics or Nano-optics is the study of the behavior of light on the nanometer scale. It is considered as a branch of optical engineering which deals with optics, or the interaction of light with particles or substances, at deeply subwavelength length scales...
.
3D Material Atlas
The 3D Material Atlas is a user-friendly Web-based platform for the interactive exchange of 3D (and related 2D) microstructure and property data for various materials. Its components currently include:- a repository of both experimental and computational (simulation) data, for a variety of material systems;
- a relational database for conveniently searching the repository by such identifiers as material type, experiment or simulation type, author, or keywords (or phrases);
- software and tools for visualizing, analyzing, and processing 3D material data;
- various tutorials.
The 3D Material Atlas was originally developed through the D3-D Digital Materials program, sponsored by the Office of Naval Research (ONR)
Office of Naval Research
The Office of Naval Research , headquartered in Arlington, Virginia , is the office within the United States Department of the Navy that coordinates, executes, and promotes the science and technology programs of the U.S...
and the Defense Advanced Projects Agency (DARPA), and is currently managed by the The Minerals, Metals & Materials Society (TMS).
MatDL
MatDL, as part of the NSF supported National STEM Distributed Learning (NSDL) effort, is a consortium of government research labs and universities including: National Institute of Standards and Technology, Kent State University, MIT, University of Michigan, IowaState University, and Purdue University. The NSDL Materials Science and Engineering Pathway, MatDL, is managed at Kent State University to supports the integration of materials research and education with a targeted audience of undergraduates and above as well as collaboration with other cognate disciplines. MatDL serves the materials community by offering: 1. MatForge for development of open access computational tools and scripts; 2. Tools, like the Repository and Soft Matter Wiki, to describe, manage, exchange, archive, and disseminate data among national and international government-funded materials teams and centers; 3. Teaching Archive for collaborative development of core undergraduate materials science & engineering teaching materials; and 4. Virtual labs for use in undergraduate science courses.
Engineering Virtual Organization for CyberDesign
Developed and hosted by Mississippi State University, the objective of the Engineering Virtual Organization for CyberDesign (EVOCD) is to provide a cyberinfrastructure for exploiting the recent transformative research in materials scienceMaterials science
Materials science is an interdisciplinary field applying the properties of matter to various areas of science and engineering. This scientific field investigates the relationship between the structure of materials at atomic or molecular scales and their macroscopic properties. It incorporates...
and solid mechanics
Solid mechanics
Solid mechanics is the branch of mechanics, physics, and mathematics that concerns the behavior of solid matter under external actions . It is part of a broader study known as continuum mechanics. One of the most common practical applications of solid mechanics is the Euler-Bernoulli beam equation...
involving physics‐based, predictive multiscale modeling
Multiscale modeling
In engineering, mathematics, physics, meteorology and computer science, multiscale modeling is the field of solving physical problems which have important features at multiple scales, particularly multiple spatial and temporal scales. Important problems include scale linking...
, multiscale experiments, and design optimization under uncertainty
Uncertainty
Uncertainty is a term used in subtly different ways in a number of fields, including physics, philosophy, statistics, economics, finance, insurance, psychology, sociology, engineering, and information science...
tools. The Virtual Organization
Virtual Organization (Grid computing)
In grid computing, a Virtual Organization refers to a dynamic set of individuals or institutions defined around a set of resource-sharing rules and conditions...
is open to its participants through a “community of practice,” interactive Web site with the primary goal of accumulating and protecting the intellectual property
Intellectual property
Intellectual property is a term referring to a number of distinct types of creations of the mind for which a set of exclusive rights are recognized—and the corresponding fields of law...
generated by the participants of the organization. The intellectual property includes experimental data, material models and constants, computational tools and software artifacts, and the knowledge pertaining to physics‐based multiscale models for selected properties and materials processing. To this end, research and development activities have focused on the development of the necessary IT infrastructure. Whenever possible, available Open Source
Open-source software
Open-source software is computer software that is available in source code form: the source code and certain other rights normally reserved for copyright holders are provided under a software license that permits users to study, change, improve and at times also to distribute the software.Open...
components (such as Java
Java
Java is an island of Indonesia. With a population of 135 million , it is the world's most populous island, and one of the most densely populated regions in the world. It is home to 60% of Indonesia's population. The Indonesian capital city, Jakarta, is in west Java...
‐based Web servers
Web server
Web server can refer to either the hardware or the software that helps to deliver content that can be accessed through the Internet....
, a Wiki
Wiki
A wiki is a website that allows the creation and editing of any number of interlinked web pages via a web browser using a simplified markup language or a WYSIWYG text editor. Wikis are typically powered by wiki software and are often used collaboratively by multiple users. Examples include...
server, an Enterprise Service Bus
Enterprise service bus
An enterprise service bus is a software architecture model used for designing and implementing the interaction and communication between mutually interacting software applications in Service Oriented Architecture...
, a Subversion revision control system, and others) have been adopted, then augmented by custom modules (such as a secure data repository integrated with the online model calibration tools).
The Knowledge-Base of Interatomic Models
The Knowledge-Base of Interatomic Models (KIM), under development at University of Minnesota, is an interactive, self-extending, database of interatomic modelsMolecular dynamics
Molecular dynamics is a computer simulation of physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a period of time, giving a view of the motion of the atoms...
, self-contained simulation codes that test the predictions of these models, and reference data. This online resource will allow users to rapidly compare model predictions with reference data, to generate new predictions by uploading their own tests, and to download models conforming to community standards developed as part of this project. The critical mass of models and tests gathered in KIM from diverse scientific disciplines will then be used to develop a quantitative theoretical framework for evaluating the accuracy and precision of interatomic models, which together define their transferability. These transformative advances will provide, for the first time, rational guidelines for selecting appropriate interatomic models for given applications and will define a fundamentally new atomistic simulation methodology that provides error estimates for computed properties.
NIST Data Gateway
National Institute of Standards and Technology (NIST)National Institute of Standards and Technology
The National Institute of Standards and Technology , known between 1901 and 1988 as the National Bureau of Standards , is a measurement standards laboratory, otherwise known as a National Metrological Institute , which is a non-regulatory agency of the United States Department of Commerce...
Data Gateway provides easy access to many (currently over 80) of the organization's scientific and technical databases, which cover a broad range of materials-related topics. The Gateway includes links to free online NIST data systems as well as to information on NIST PC databases available for purchase. In particular the NIST Materials Data Program provides evaluated data on phase equilibria, structure and characterization, and performance properties for various materials.
See also
- CyberinfrastructureCyberinfrastructureUnited States federal research funders use the term cyberinfrastructure to describe research environments that support advanced data acquisition, data storage, data management, data integration, data mining, data visualization and other computing and information processing services distributed over...
- Materials informaticsMaterials informaticsMaterials informatics is a field of study that applies the principles of informatics to materials science and engineering to better understand the use, selection, development, and discovery of materials...
- Integrated computational materials engineeringIntegrated computational materials engineeringIntegrated Computational Materials Engineering is an approach to design products, the materials that comprise them, and their associated materials processing methods by linking materials models at multiple length scales. Key words are "Integrated", involving integrating models at multiple length...
- Multiscale modelingMultiscale modelingIn engineering, mathematics, physics, meteorology and computer science, multiscale modeling is the field of solving physical problems which have important features at multiple scales, particularly multiple spatial and temporal scales. Important problems include scale linking...
External links
- 3D Material Atlas Homepage
- Defense Advanced Projects Agency (DARPA) Homepage
- Engineering Virtual Organization for CyberDesign (EVOCD) Homepage
- Knowledge-Base of Interatomic Models (KIM) Homepage
- MatDL Homepage
- nanoHUB Homepage
- the National Academy of Engineering (NAE) Homepage
- National Institute of Standards and Technology (NIST) Homepage
- National Materials and Manufacturing Board (NMAB) Homepage
- National Science Digital Library (NSDL) Homepage
- National Science Foundation (NSF) Homepage
- Network for Computational Nanotechnology (NCN) Homepage
- NIST Data Gateway Homepage
- NIST Materials Data Program Homepage
- NIST Materials Science Portal Homepage
- Office of Naval Research (ONR) Homepage
- The Minerals, Metals, & Materials Society (TMS) Homepage