User:Tomaszhaupt/Draft of ICME Cyberinfrastructure

The need and requirements for the ICME Cyberinfrastructure

A central requirement for the fulfillment of the potential of Integrated Computational Materials Engineering (ICME) is the development of a global cyberinfrastructure that integrates manufacturing, design, and life-cycle simulation software to provide a collaborative platform for exchanging and interfacing multiscale material models.

At the heart of the ICME cyberinfrastructure is its ability to accumulate, organize and disseminate knowledge pertaining to materials science and engineering. As such, it will be crucial to identifying gaps in materials knowledge, which will, in turn, guide the development of new materials theories, models, and simulation tools. Such a community-based knowledge foundation will also enable materials informatics systems that fuse high fidelity experimental databases with models of physical processes.

To meet these requirements, 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 will also assimilate 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.

What is ICME Cyberinfrastructure

The National Materials and Manufacturing 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 collaborative web sites (Web Portals) offering access to information, data, and tools, each individually 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 value chain:

• Fundamental model development
• Model integration into software packages
• Maintenance of software tools
• Database generation
• Application engineering
• Customer approval and certification

The product of an ICME supply chain will be a computational tool set that is computationally integrated with design, manufacturing, materials, and life-cycle environments; provides the required accuracy and fidelity for the engineering problems to which it is applied; and that is maintainable and expandable for future needs.

The vision of the ICME cyberinfrastructure is compatible with the NSF’s mission for cyberinfrastructure (CI) which advocates development and deployment of human-centered IT systems that address the needs of science and engineering communities and open new opportunities for enhancing education and workforce development programs. These IT systems will 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.

Current Efforts Toward Creating the ICME Cyberinfrastructure

nanoHub

nanoHUB.org 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, 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; nano electro-mechanical systems, or NEMS; nanofluidics; nanomedicine/biology; and nanophotonics. For more information, visit http://nanohub.org/

3D Material Atlas

The 3D Material Atlas is a user-friendly Web-based platform for the interactive exchange of 3D (and related 2D) materials microstructure and property data. Its components currently include:

1. a repository of both experimental and computational (simulation) data, for a variety of material systems
2. a relational database for conveniently searching the repository by such identifiers as material type, experiment or simulation type, author, or keywords (or phrases)
3. software and tools for vizualizing, analyzing, and processing 3D material data
4. various tutorials

The 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 Minerals, Metals, & Materials Society (TMS). For more information, visit https://cosmicweb.mse.iastate.edu/wiki/display/home/Materials+Atlas+Home

MatDL

The United States' National Science Digital Library (NSDL) is a free online library for education and research in science, technology, engineering, and mathematics. In addition to the main public library portal at NSDL.org, the library is accessible through a number of NSDL Pathways. These are NSDL projects that provide audience-specific views of selected NSDL resources (these specialized views are also known as portals). Pathway audiences may be grouped by grade level, discipline, resource or data type, or some other designation. One of these pathways is Materials Science Pathway (MatDL).

NSDL materials Digital Library (MatDL) is managed at Kent State University. MatDL is exploring the various roles digital libraries can serve in the materials science community, including: 1) supporting a virtual lab, 2) developing markup language applications, and 3) building tools for metadata capture. MatDL is also being integrated into an MIT virtual laboratory experience. For more information, visit http://matdl.org/

Engineering Virtual Organization for CyberDesign (EVOCD)

Developed and hosted by the Mississippi State University, the objective of this effort is to develop an Engineering Virtual Organization for CyberDesign that provides a cyberinfrastructure to exploit the recent transformative research in material science and solid mechanics involving multiscale physics‐based predictive 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 multiscale physics‐based models for selected properties and materials processing. To this end, our research and development activities have focused on the development of the necessary IT infrastructure. Whenever possible, we have adopted available Open Source components (such as Java‐based Web servers, a Wiki server, an Enterprise Service Bus, a Subversion revision control system, and others), then augmented by custom modules (such as a secure data repository integrated with the online model calibration tools). For more information, visit http://ccg.hpc.msstate.edu

The Knowledge-Base of Interatomic Models (KIM)

The Knowledge-base of Interatomic Models (KIM), under development at University of Minnesota, is an interactive, self-extending, database of interatomic models, 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. For more information, visit http://openkim.org/

NIST Data Gateway

National Institute of Standards and Technology (NIST) 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. For more information, visit http://www.nist.gov/materials-science-portal.cfm