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Award Abstract #1227110

Network for Computational Nanotechnology Cyber Platform

Div Of Engineering Education and Centers
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Initial Amendment Date: November 20, 2012
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Latest Amendment Date: September 23, 2015
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Award Number: 1227110
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Award Instrument: Cooperative Agreement
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Program Manager: Keith Roper
EEC Div Of Engineering Education and Centers
ENG Directorate For Engineering
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Start Date: December 1, 2012
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End Date: November 30, 2017 (Estimated)
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Awarded Amount to Date: $13,799,392.00
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Investigator(s): Gerhard Klimeck gekco@purdue.edu (Principal Investigator)
Lynn Zentner (Co-Principal Investigator)
Michael Zentner (Co-Principal Investigator)
Krishna Madhavan (Co-Principal Investigator)
Michael McLennan (Co-Principal Investigator)
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Sponsor: Purdue University
Young Hall
West Lafayette, IN 47907-2114 (765)494-1055
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Program Reference Code(s): 113E, 124E, 131E, 7433, 8048
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Program Element Code(s): 1480, 1675, 7231, 7604, 7681, 7726


Network for Computational Nanotechnology (NCN) was founded in 2002 to advance nanoscience toward nanotechnology via online simulations on nanoHUB.org. Not only has nanoHUB become the first broadly successful, scientific end-to-end cloud computing environment, but it also has evolved well beyond online simulation. Annually, nanoHUB provides a library of 3,000 learning resources to 195,000 users worldwide. Its 232 simulation tools, free from the limitations of running software locally, are used in the cloud by over 10,800 annually. Its impact is demonstrated by 720+ citations to nanoHUB in the scientific literature with over 4,807 secondary citations, yielding an h-index of 31, and by a median time from publication of a research simulation program to classroom use of less than 6 months. Cumulatively, over 14,000 students in over 760 formal classes in over 100 institutions have used nanoHUB simulations.

Despite a decade of transformational success for a broad nanotechnology research and education community, significant gaps remain as work is still performed by isolated individuals and small groups. This fragmentation by specialty hinders tool and data sharing across knowledge domains. Nano areas such as bio, photonics, and materials are only beginning to use nanoHUB while manufacturing, informatics, environmental-health-and-safety are to date not even represented on nanoHUB. The NCN Cyber Platform proposes to address these gaps through efforts in three strategic goals to: 1) accelerate research by transforming nanoscience to nanotechnology through the integration of simulation with experimentation; 2) inspire and educate the next-generation nanoscience and nanotechnology workforce; and 3) grow the nanoHUB society that uses and shares nanoHUB content. Five cross-cutting thrust areas focus on the cyberinfrastructure (CI) and social dynamics of the nanoHUB virtual society: CI innovation; content stewardship and node engagement; education research and precollege/college and lifelong learning; outreach, diversity, and marketing; and CI operations. The 10-year NCN nanoHUB Cyber Platform vision is that nanoHUB will be the online nano society that researchers, practitioners, educators and students depend on day-to-day while simultaneously immersed in professional practice and computational resources for a multidisciplinary culture of innovation grounded in cloud services-enabled workflows.

Intellectual Merit: The NCN nanoHUB strategic plan will answer two fundamental challenges to the next-generation nanoHUB experience: 1) development of technologies that enable simple management and publication of scientific data (experimental and simulation) without additional complex steps: and 2) the establishment of a value system that fosters publication of data, tools, and lectures similar to today's rewards for journal publications. CI innovation, developed through the leading HUBzero platform as well as in cooperation with other CI efforts, will enable new connection points for research, education, and commercialization, expanded platform tool features to help users exchange and publish data; combined data and tools for verification, validation, and engineering activities; and increase immersive and pervasive features. Through partnerships with professional societies and commercial publishers, nanoHUB will change how researchers publish their simulation results through novel interactive journals that reflect a user's workflow, link directly back to their data, and make the work reproducible. This value system will drive new content toward nanoHUB, obviating the need for content generation to be monetarily supported by NCN. Through partnerships with the three new NCN content nodes and other NSF-funded nano efforts, NCN will continue to foster content creation to demonstrate value to the authors and will prototype, test, and host the proposed new technologies for broad usage.

Broader Impacts: NCN has developed processes that enabled researchers to rapidly deploy their research codes and innovative tutorials and classes on nanoHUB. To date, these processes harvested research and educational results from 890 contributors world-wide. Expansion into new areas of nano research and education, including pre-college education, represent a huge growth potential for nanoHUB that goes beyond simulation to embracing data management, search, and exploration. Focus on diversity will continue to be an integral part of NCN's outreach program, in particular through focused workshops and new initiatives such as EPICS High. The NCN-pioneered HUBzero already powers 40 HUBs at 12 institutions, serving a broad range of science and engineering disciplines and commercialization. Through impact assessment and continual contributions to HUBzero software stack releases, nanoHUB will continue to drive impact beyond its nano society into other disciplines and institutions.


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Madhavan, K., Zentner, M., and Klimeck, G.. "Learning and Research in the Cloud.," Nature Nanotechnology, v.8, 2013, p. 786. 

Zentner, L, Zentner, M, Farnsworth, V, McLennan, M, Madhavan, K and Klimeck, G. "nanoHUB.org: Experiences and Challenges in Software Sustainability for a Large Scientific Community," Journal of Open Research Software, v.2, 2014, p. e19. 

Krishna Madhavan, Lynn Zentner, Victoria Farnsworth, Swaroop Shivarajapura, Michael Zentner, Nathan Denny, Gerhard Klimeck. "nanoHUB.org: cloud-based services for nanoscale modeling, simulation, and education," Nanotechnology Reviews, v.2, 2013, p. 107-117. 

Hunt, M., Haley, B., McLennan, M., Koslowski, M., Murthy, J., Strachan, A.. "PUQ: a code for non-intrusive uncertainty propagation in computer simulations," Computer Physics Communications, 2015, p. 97.


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