Cyberinfrastructure in Materials Research

Workshop presentations

Talks without categories

• Spaldin.ppt (904 K)

Thursday August 3rd

(Masters Ballroom, Arlington Hilton Hotel)

8:00-8:30 Breakfast

8:30-9:00 Welcome

• Dr. Simon Billinge (Co-chair of the NSF-DMR cyberinfrastructure steering committee)
• Dr. Charles Bouldin (Program Director for Instrumentation, DMR)
• Dr. Lance Haworth (Acting Division Director, Division of Materials Research)

9:00-9:40 Keynote

• Dr. Daniel Atkins (Director of the Office of Cyberinfrastructure, NSF)
  • NSF cyberinfrastructure overview

9:40-10:20 Plenary

• Dr. David Ceperley (University of Illinois at Urbana-Champaign)
  • Cyberinfrastructure for materials simulation at the petascale Ceperley.ppt (1654 K)

10:20-10:50 Coffee Break

10:50-11:30 Plenary

• Dr. Robert Chang (Northwestern University)
  • Cyberinfrastructure for the integration of materials research and education

11:30-12:10 Plenary

• Dr. Krishna Rajan (Iowa State University)
  • Data mining distributed data: materials informatics for a cyber infrastructure

12:10-12:30 Charges to Breakout groups (Dr. Charles Bouldin)

12:30-1:00 Break, move to NSF, laptop scanning for access to the NSF network

1:00-2:00 Lunch sessions

Linking domain applications to cyberinfrastructure

(Room 370, NSF Building)

Chairs: Simon Billinge, Fred Sachs

• Szalay, Alex, Johns Hopkins Univ. (1:00-1:15)
• Science in an exponential world Szalay.ppt (2254 K)
• Graves, Sara, U. Alabama (1:15-1:30)

Building distributed learning and research communities with cyberinfrastructure

(Room 380, NSF Building)

Chairs: Krishna Rajan, Susan Sinnott

• Glotzer, Sharon, U. Michigan (1:00-1:15)
• Cybertools for materials research, education and collaboration Glotzer.pdf (4567 K)
• Rollet, Tony, Carnegie Mellon U. (1:15-1:30)
• Collaborations on teaching and research in materials science & engineering between Carnegie Mellon and FAMU/FSU Rollett.ppt (6758 K)

2:00-3:30 First breakout period

Scientific grand challenges I: assembly at the nanoscale

(Room 370, NSF Building)

Chairs: Krishna Rajan, Susan Sinnott

Computers and data storage systems are getting faster and more powerful, and the technology is developing to network computers more effectively. The impact that these, and other, cyber-infrastructure (CI) developments can have on scientific research is expected to be profound. This session will explore the emerging research challenges in materials science, with discussions of how Cyberinfrastructure developments can positively impact in these areas. This is the first of two grand challenges sessions and will focus on assembly at the nanoscale

Speakers:

• Russell, Thomas, U. Massachusetts-Amherst (2:00-2:15)
• Controlled hierarchical assemblies: equilibrium and non-equilibrium constructs Russell.ppt (5126 K)
• Seeman, Nadrian C., New York University (2:15-2:30)
  • DNA: not merely the secret of life Seeman.ppt (23124 K)
• Sarikaya, Mehmet, University of Washington (2:30-2:45)
• CI needs for an efficient polydisciplinary research at nano/bio interface at an NSF-MRSEC Sarikaya.ppt (875 K)

Materials science foundations for future cyber-infrastructure

(Room 380, NSF Building)

Chair/co-chair: Bruce Robinson/Mark Novotny

DMR is in a unique position within NSF with respect to CI. Only due to research on materials and devices, research which falls under the DMR mandate, has CI progressed to its current value as a tool for science, engineering, and business. Numerous examples abound to justify this position: from early work on transistors, to integrated circuits, to materials for magnetic recording, to materials for flat-panel displays, to allowing stability of smaller-scale features by alleviating atomistic migration problems, to the current recording migration that uses blue lasers. Furthermore, DMR will continue to have this novel connection to future CI. This includes the evolutionary Moore’s-law type of behavior for CI including for integrated circuits, for magnetic recording, and for power supplies; as well as possible revolutionary technologies for CI such as spintronics and quantum computing. This session will provide some examples from the past of DMR-type research impacting CI, provide crystal-ball views of how DMR-type research may impact future CI, and ask how DMR can expedite its relevance to future CI while at the same time making use of CI for DMR research.

Speakers:

• Robinson, Bruce, U. Washington (2:00-2:15)
• Designing and developing information technology components and devices: an application of multi-scale theories.
• Kryder, Mark, Seagate (2:15-2:30)
• Future opportunities in magnetic recording materials research Kryder.ppt (6801 K) f
• Bennett, Larry, George Washington U. (2:30-2:45)
• Bose-Einstein condensation of magnons in nanoparticles Bennett.ppt (516 K)
• Salamo, Greg, U. Arkansas (2:45-3:00)
• Cyberinfrastructure: imagination or knowledge?

Leveraging national user facilities

(Room 390, NSF Building)

Chair/Co-chair Ernie Fortes, Simon Billinge

Computers and networking are vitally important to users of national research facilities because most visiting scientists are distant from home labs or offices during the work, collect large quantities of data, and use software data collection and analysis tools not available in their home laboratories. Also, the efficiency and efficacy of visiting researchers is either enabled or impeded by levels of support, documentation, and remote access. This workshop will focus on the needs of the scientific community that carries out research programs at national facilities, the infrastructure necessary for comprehensive facilities, and how those facilities can and will play a role in building and maintaining CI for our national science community.

Speakers:

• Fontes, Ernie, Cornell/CHESS (2:00-2:15)
  • Fontes.pdf (404 K)
• Chan, Garnet, Cornell University (2:15-2:30)
• Opportunities for CI at the Cornell CCMR and CNF Chan.ppt (454 K)
• Mancini, Derrick, Argonne National Lab. (2:30-2:45)
• Enabling nanoscience with cyberinfrastructure at the center for nanoscale materials Mancini.ppt (12676 K)
• Billinge, Simon, Michigan State U. (2:45-3:00)
• Cyberinfrastructure to enable science, example: solving the nanostructure problem

3:30-4:00 Afternoon tea

4:00-5:30 First breakout period discussion and writing (same rooms as the breakout sessions)

6:30 Dinner (no organized dinner scheduled, on own)

Friday August 4th

8:30-10:00 Second breakout period

Scientific grand challenges II: enabling science for cyberinfrastructure

(Room 370, NSF Building)

Chairs Simon Billinge Krishna Rajan

Computers and data storage systems are getting faster and more powerful, and the technology is developing to network computers more effectively. The impact that these, and other, cyber-infrastructure (CI) developments can have on scientific research is expected to be profound. This session will explore the emerging research challenges in materials science, with discussions of how Cyberinfrastructure developments can positively impact in these areas. This is the second of two grand challenges sessions and will focus on enabling science for cyberinfrastructure

Speakers:

• Sachs, Fred, SUNY Buffalo (8:30-8:45)
  • Sachs.doc (24 K)
• Florescu, Marian, NASA JPL (8:45-9:00)
• Photonic band gap materials: a new frontier in modern optics Florescu.ppt (5911 K)
• Novotny, Mark, Mississippi State U. (9:00-9:15)
• Perfect scalability: from materials to informatics and back Novotny.ppt (1611 K)
• Kumar, Vipin, U. Minnesota (9:15-9:30)
  • Application of data mining for predicting material properties

Connecting experiment and theory across length and time scales

(Room 380, NSF Building)

Chair/Co-chair: Henning Winter, Bruce Robinson

Advances in materials science can be expected from an integrated approach in which experimental data are infused with cutting-edge theory, simulation, and modeling. Synergy between experiments and theory also requires the integration of diverse concepts from chemistry, physics, and engineering. Hierarchical procedures need to be developed for building less detailed theories upon more detailed theories without losing the essential elements of molecular interactions. Robust, efficient, and easy-to-use CI tools need to be developed for these purposes.

Speakers:

• Sinnott, Susan, U. of Florida (8:30-8:45)
• Defects in ceramics: theory and experiment
• Larson, Ron, U. of Michigan (8:45-9:00)
  • The future of multiscale modeling of polymer dynamics
• Stopa, Michael, Harvard U. (9:00-9:15)
• The national nanotechnology infrastructure network: synergy between experiment and computation. Stopa.ppt (18 MB )
• Rehr, John, U. Washington (9:15-9:30)
  • Rehr.ppt (6835 K)
• Szlufarska, Izabela, U. Wisconsin (9:30-9:45)

10:00-10:30 Coffee

10:30-12:00 Second breakout period discussion and writing

12:00-12:30 Break (Meeting of NSF working group and breakout chairs and co-chairs, 370 NSF Building)

12:30-2:00 Lunch (no organized lunch scheduled, on own)

2:00-3:30 Third breakout period

People, culture and education

(Room 370, NSF Building)

Chair/CoChairs: Susan Sinnott, Henning Winter

CI presents many new opportunities for education, effective distributed collaborations, remote participation in experiments and other intellectual exchanges between researchers at all levels from the PI to individual graduate and undergraduate students. Already, CI developments such as email, Google searches and online journals have revolutionized how we do research. This session will explore ways in which these tools, and new tools that are becoming just as ubiquitous such as hand-held devices, MP3 players, file-sharing, etc., can be more effectively used to increase the scope of materials research and increase participation in the research experience.

Speakers:

• Winter, Henning, U. Mass. Amherst (2:00-2:15)
  • Interactive classroom teaching with the world's cutting-edge theories of rheology
• McLennan, Michael, Purdue U. (2:15-2:30)
  • nanoHUB.org: a cyberinfrastructure for nanoscience research
• Caceres, Pablo, U. of Puerto Rico (2:30-2:45)
  • CI: a digital bridge towards the promotion of diversity
• Bartolo, Laura, Kent State U. (2:45-3:00)
  • Cyberinfrastructure: facilitating transformative materials science research and education Bartolo.pdf (205 K)
• Sircar, Jayanth, Harvard U. (3:00-3:15)
• A novel architecture for enabling grid based collaborative multi-scale computing in materials sciences

Standards, software and algorithm development

(Room 380, NSF Building)

Chair/Co-chair: Fred Sachs, Mark Novotny, Krishna Rajan

For CI to be usable for DMR cyberscience, three aspects, which are often interdisciplinary, must be addressed. One is software to ensure both ease-of-use of CI and accuracy and dependability of CI. Another is algorithms. Arguably in many problems in DMR many problems are doable only because advances in CI technologies have been matched with similar order-of-magnitude advances in algorithms. Finally, standards are needed to ensure that software and hardware implementations work together and can be developed by the broader community.

This session will provide some past standards, software and algorithm examples, and will seek to address how DMR can address future needs. Often a limiting factor is a lack of an effective set of standards, which prevents wide-scale adoption of a new technology. From things as simple as how names and dates are specified in a list of publications or a citation database to complex computer science issues about standard protocols for secure inter-computer communications on a distributed network, standards development is a key factor when developing CI that will be widely adopted. The session will also explore areas where the development of standards would greatly facilitate the adoption and impact of CI developments of interest in Materials Research. Effective methods for implementing such efforts in standards development will also be discussed.

Speakers:

• Jakobsson, Eric, U. Illinois (2:00-2:15)
• Multiscale simulation of materials: A test bed for high-performance heterogenous computing Jakobsson.ppt (2237 K)
• Rumble, John, NIST (2:15-2:30)
  • Rumble.ppt (616 K)
• Gygi, Francois, U.C. Davis (2:30-2:45)
• Infrastructure for predictive materials science simulations Gygi.pdf (954 K)
• Raghavan, Padma, Penn State U. (2:45-3:00)
  • CI challenges for materials design optimization

3:30-4:00 Afternoon tea

4:00-5:30 Third breakout period discussion and writing

6:30 Dinner (no organized dinner scheduled, on own)

Saturday August 5th

(Masters Ballroom, Arlington Hilton Hotel)

8:00-8:30 Breakfast

8:30-9:00 Collective discussion

9:00-10:00 Strawman summary of recommendations to the NSF

10:00-10:30 Break

10:30-11:30 Writing

11:30-12:00 Final summary of preliminary recommendations to NSF

12:00-12:30 Wrap-up