Abstract
http://nanoHUB.org is an open-access cyberinfrastructure supported by the US National Science Foundation. It provides a powerful and versatile platform for delivering computational resources to support the implementation of Integrated Computational Materials Engineering (ICME) solutions and associated educational efforts. nanoHUB provides free cloud scientific computing, where users can access simulation tools for research and education using a web-browser or iPad, without the need to install software or have access to local computing resources. The tools have friendly, fully-interactive graphical user interfaces, meaningful default values, output of both numerical data and visualizations, and extensive support material that provides an accessible pathway towards advanced materials simulations. On the back end, nanoHUB computational resources include high performance computing clusters that enable research-quality simulation.
The nanoHUB platform can empower ICME researchers and educators in two distinct ways: by using existing tools or by creating and publishing new, customized nanoHUB tools. Existing nanoHUB tools are currently used to introduce ICME simulations in courses in a variety of areas such as electronic structures, diffusion kinetics, and mechanics of materials. These tools were created by installing the available open source code into nanoHUB, then building custom graphical user interfaces (GUIs) using the Rappture toolkit (Rapid Application Infrastructure; http://rappture.org), which is integrated into the nanoHUB workspace. In a similar manner, instructors can install other simulation tools into nanoHUB using Rappture to easily customize their tools to meet their learning objectives. This paper introduces existing nanoHUB ICME tools, additional resources for materials science education, and the procedure for customizing and publishing new simulation tools on nanoHUB.
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References
Integrated Computational Materials Engineering: A Transformational Discipline for Improved Competitiveness and National Security. National Academies Press. p. 132. ISBN 9780309178211.
Implementing ICME in the Aerospace, Automotive, and Maritime Industries http://www.tms.org /icmestudy/
Fact Sheet: Progress on Materials Genome Initiative, May 14, 2012, Executive Office of the President. http://www.whitehouse.gov /sites/default/files/microsites/ostp/mgi_fact_sheet_05_14_2012_final.pdf
Materials Genome Initiative http://www.whitehouse.gov /mgi.
Klimeck, G., McLennan, M., Brophy, S. P., Adams, G. B., & Lundstrom, M. S. (2008). nanoHUB.org: Advancing Education and Research in Nanotechnology. Computing in Science Engineering, 10(5), 17–23. doi:10.1109/MCSE.2008.120
Madhavan, K., Zentner, M., & Klimeck, G. (2013). Learning and research in the cloud. Nature Nanotechnology, 8(11), 786–789. doi:10.1038/nnano.2013.231
Janam Jhaveri; Ravi Pramod Kumar Vedula; Alejandro Strachan; Benjamin P Haley (2014), “DFT calculations with Quantum ESPRESSO,” https://nanohub.org /resources/dftqe. (DOI: 10.4231/D33R0PT4M).
Alex Bartol; R. Edwin García; David R. Ely (2012), “The Virtual Kinetics of Materials Laboratory,” https://nanohub.org /resources/vkmllive. (DOI: 10.4231/D34B2X430).
Stephen Langer; R. Edwin García; Andrew Reid (2014), “OOF2,” https://nanohub.org /resources/oof2. (DOI: 10.4231/D36M33468).
Amritanshu Palaria; Xufeng Wang; Benjamin P Haley; Matteo Mannino; Gerhard Klimeck (2014), “ABINIT,” https://nanohub.org /resources/ABINIT . (DOI: 10.4231/D3XS5JH8J).
Lucas Wagner; Jeffrey C Grossman; Joe Ringgenberg; Daniel Richards; Alexander S McLeod; Eric Isaacs; Jeffrey B. Neaton (2011), “SIESTA,” https://nanohub.org /resources/siesta. (DOI: 10.4231/D3N87300P).
Ravi Pramod Kumar Vedula; Greg Bechtol; Benjamin P Haley; Alejandro Strachan (2014), “nanoMATERIALS SeqQuest DFT,” https://nanohub.org /resources/nmst_dft. (DOI: 10.4231/D3FQ9Q61P).
Baudilio Tejerina (2014), “QC-Lab,” https://nanohub.org /resources/qclab. (DOI: 10.4231/D3RR1PM84).
Joe Ringgenberg; Joydeep Bhattacharjee; Jeffrey B. Neaton; Jeffrey C Grossman; Eric Schwegler (2008), “StrainBands,” https://nanohub.org /resources/strainbands. (DOI: 10.4231/D3ZC7RT42).
Lucas Wagner; Jeffrey C Grossman; Jeffrey B. Neaton; Ian Rousseau (2013), “QWalk Quantum Monte Carlo Tutorial,” https://nanohub.org /resources/qwalk. (DOI: 10.4231/D3M03XX3K).
Ellad B Tadmor; Ron Earle Miller; Ryan S Elliott (2014), “Minimal Molecular Simulation Tool,” https://nanohub.org /resources/minimol. (DOI: 10.4231/D31R6N19Z).
Alejandro Strachan; Amritanshu Palaria; Ya Zhou; Janam Jhaveri (2014), “nano-Materials Simulation Toolkit,” https://nanohub.org /resources/matsimtk. (DOI: 10.4231/D3416T079).
Daniel Richards; Elif Ertekin; Jeffrey C Grossman; David Strubbe; Justin Riley (2013), “MIT Atomic Scale Modeling Toolkit,” https://nanohub.org /resources/ucb_compnano. (DOI: 10.4231/D3BV79V6B).
Thomas Cool; R. Edwin García; Alex Bartol (2011), “Gibbs,” https://nanohub.org /resources/gibbs. (DOI: 10.4231/D30Z70W7G).
Saumitra Raj Mehrotra; Michael Povolotskyi; Sebastian Steiger; Tillmann Christoph Kubis; Abhijeet Paul; Xingshu Sun; Victoria Savikhin; Gerhard Klimeck (2015), “Crystal Viewer Tool,” version 2.3.4 https://nanohub.org /resources/crystal_viewer. (DOI: 10.4231/D3XK84R2W).
Yuanchen Chu; Daniel F Mejia; James Fonseca; Michael Povolotskyi; Gerhard Klimeck (2015), “Crystal Viewer Tool,” version 3.0.2 https://nanohub.org /resources/crystal_viewer. (DOI: 10.4231/D3VT1GQ8M).
Benjamin P Haley; Nate Wilson; Chunyu Li; Andrea Arguelles; Eugenio Jaramillo; Alejandro Strachan (2015), “Polymer Modeler,” https://nanohub.org /resources/polymod. (DOI: 10.4231/D3CN6Z10D).
Martin Hunt; Lei Cao; Alejandro Strachan; Marisol Koslowski (2014), “NanoPlasticity Lab,” https://nanohub.org /resources/nanoplasticity . (DOI: 10.4231/D3X63B611).
PRISM NNSA Center for Prediction of Reliability, Integrity and Survivability of Microsystems. PUQ- Prism Uncertainty Quantification Framework http://c-primed.github.io /puq/
Keng-Hua Lin; Sean Sullivan; Mathew Joseph Cherukara; Alejandro Strachan; Tianli Feng; Xiulin Ruan; Bo Qiu (2014), “nanoMATERIALS nanoscale heat transport,” https://nanohub.org /resources/nmstthermal. (DOI: 10.4231/D3JQ0SW2G).
Tanya Faltens (2014), “Useful nanoHUB Features,” https://nanohub.org /resources/21417.
Michael McLennan (2008), “Developing Tools for nanoHUB.org,” https://nanohub.org /resources/3863.
(2013), “Workspace,” https://nanohub.org /resources/workspace. (DOI: 10.4231/D3C24QN4W).
Michael McLennan (2012), “Rappture Bootcamp: Building and Deploying Tools,” https://nanohub.org /resources/14671.
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© 2015 TMS (The Minerals, Metals & Materials Society)
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Faltens, T., Strachan, A., Klimeck, G. (2015). nanoHUB as a Platform for Implementing ICME Simulations in Research and Education. In: Poole, W., et al. Proceedings of the 3rd World Congress on Integrated Computational Materials Engineering (ICME 2015). Springer, Cham. https://doi.org/10.1007/978-3-319-48170-8_32
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DOI: https://doi.org/10.1007/978-3-319-48170-8_32
Publisher Name: Springer, Cham
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