INSPIRE LOI for DGCM Network

Discovery and Growth of Crystalline Matter

Integrated Cyberinfrastructure for a Crystalline Materials Network

We propose to build a network for enhanced collaboration in new materials synthesis and crystal growth following the recommendation of the “Committee for an Assessment of and Outlook for New Materials Synthesis and Crystal Growth”; National Research Council.  A multidisciplinary team of materials and computer scientists and engineers experienced in new materials synthesis and crystal growth and cyberinfrastructure has been assembled to lead an academic, industry and government effort to reestablish technology leadership not only for new crystalline materials, but the enabled devices, systems and software that will obtain from invention and innovation of crystalline matter in the critical businesses of health, communication, transportation and energy.

The challenges and opportunities for the development of a crystalline materials network are set in the next section extracted from the NRC Committee report.  The Recommendation Number 5 describes a new collaboration network like Clemson is proposing.  Appendix F from the NRC committee report suggests operating policies and procedures for their recommendation.  Clemson intends to act on the other four recommendations using this collaboration network and funding for US Competes as discussed in our Summary and Statement of Work.

An abstract for the proposed enhancements to the nanoHUB that were recently awarded funding is also included to differentiate and expand on the potential for using HUBzero technology for a crystalline materials network.

Frontiers in Crystalline Matter: From Discovery to Technology

http://www.nap.edu/catalog.php?record_id=12640

September 2009

A Changed Landscape: Challenges and Opportunities

For much of the past 60 years, the U.S. research community dominated the discovery of new crystalline materials and the growth of large single crystals, placing the country at the forefront of fundamental advances in condensed-matter sciences and fueling the development of many of the new technologies at the core of U.S. economic growth. The opportunities offered by future developments in this field remain as promising as the achievements of the past. However, the past 20 years have seen a substantial deterioration in the United States’ capability to pursue those opportunities at a time when several European and Asian countries have significantly increased investments in developing their own capacities in these areas. This report seeks both to set out the challenges and opportunities facing those who discover new crystalline materials and grow large crystals and to chart a way for the United States to reinvigorate its efforts and thereby return to a position of leadership in this field.

The two activities in this field—discovering new crystalline materials and growing large crystals of these materials—have long been intertwined. Here, “crystalline material” refers to materials in which long range periodicity of atomic positions is critical for the material’s functionality. It is noted that such materials form a class distinct from nanomaterials, the functionality of which is defined by attributes governed by one or more nanometer-sized dimensions of the sample specimen, whether crystalline or amorphous. Once a new crystalline material is found to be either sufficiently interesting scientifically or relevant for an application— or as often happens, both—large single crystals of that material are needed for detailed study. Because of common heritage, shared resources, and strong educational bonds, it is natural to combine these related activities—the discovery and growth of crystalline materials (DGCM)—in a single study. The growth of thin, two-dimensional crystalline films also is included in this study because it shares many common scientific and technological goals with the growth of bulk, three- dimensional materials.

The research activities falling under the DGCM umbrella are broad, spreading over traditional academic disciplines such as chemistry, materials science, and physics and undertaken in institutions such as university, government, and industrial research laboratories. Research in DGCM covers subject matter such as electronic, magnetic, optical, and structural phenomena. This diversity notwithstanding, there is a clear identity associated with researchers involved in DGCM. As can be seen from the attendance at scientific conferences in this area, it is a fairly small community, with exacting and specific technical needs and educational requirements

 *   *   *

Recommendation 5. Develop a network approach for research-enhancing

collaborative efforts in the discovery and growth of crystalline materials

while preserving intellectual ownership.

New approaches to communication are needed to advance the field of discovery and growth of crystalline materials. The internal collaboration common in industrial laboratories formerly engaged in DGCM activities greatly aided the development of materials by providing rapid responses to synthesis needs as well as rapid feedback from measurement to synthesis. A similar approach to communication among researchers should be promoted through programmatic means by the federal agencies. The committee envisions a “DGCM network” as a novel approach to scientific collaboration that would both fulfill conventional needs for greater communication and enable the new modes of collaboration afforded by cyber infrastructure.  The envisioned DGCM network would provide a virtual forum for organizing synthesis efforts, crystal growers would be able to announce the availability of new compounds, and a measurer would be able to request collaboration with a crystal grower to meet the measurer’s need for a specific sample.  The envisioned DGCM network would also provide access to information in the physical archive of already-synthesized samples stored in individual laboratories throughout the country, further enabling collaborations. At the same time, policies and procedures for participating in the network would be designed to enhance collaborative work while protecting the intellectual contributions of researchers  who discover or develop novel crystalline materials.

Appendix F
Working Draft of Policies and Procedures for a Crystalline Materials Network

The concept of a discovery and growth of crystalline materials (DGCM) network, described in Chapter 4 of this report, is new. It seeks to take the best operating procedures used by existing DGCM groups and imbue the entire DGCM community with greater freedom and commensurate resources. In order to protect the researchers who would participate in such a network from improper, dangerous, or even illegal use of crystalline samples, a set of clearly defined policies and procedures would be essential. Below, the Committee for an Assessment of and Outlook for New Materials Synthesis and Crystal Growth provides a “working draft” of such policies and procedures by describing the areas that they should cover.

The policies and procedures designed for a DGCM network should address the following:

1.               Transparency: open communication and full disclosure between growers and users. The grower will provide to the measurer all information (e.g., stoichiometry) necessary to interpret measurement results. Conversely, the measurer will provide to the grower all data that result from the measurement.

2.               Roles and responsibilities of growers and users (e.g., “joint collaboration” relationship versus “supplier/user” relationship):

·                  Roles and responsibilities of the measurement scientist. The receipt of a sample from the network would include the acknowledgment of the specific roles of the measurement scientist, as well as responsibilities such as protecting the sample from undue damage and respecting embargoes on the distribution of sample preparation knowledge not publicly reported. It is usual for the measurement scientist to perform only the measurements proposed formally to the network grower, and only within the measurement range formally specified or reasonably extended. Specifically, it will not be the role of the measurement scientist to ship network-grown samples to another measurer, that is, to act as a broker, without consent of the grower.

·                  Roles and responsibilities of the grower. The grower will not distribute samples of the same compound to different measurers for the same measurement without notifying the measurers. The grower will keep the measurement collaborator informed of all information obtained regarding materials of common, present interest that significantly impact the conduct or interpretation of measurements.

3.               Custodianship of samples (including physical protection and storage of samples).Scientists responsible for the synthesis of new materials and the growth of crystals in the network would ultimately be responsible for the custodianship of the samples they create. Recognizing that samples are rarely sent back to the grower after a measurement is completed, it is expected that the measurer exercises reasonable care in storing samples.

4.               Intellectual ownership. Whether research is motivated by the grower or the user, the grower creates the value of the crystal. For grower-motivated research, it is understood that all rights of priority normally accorded to federally funded synthesis research would be held by network-supported growers. These rights might include the selection of collaborators who would perform some of the first sample measurements, or it might require collaboration for the initial measurements. The goal is to ensure that the grower retains full intellectual ownership of materials discovery and initial properties. Simultaneously, the network would strive to increase access to network-grown samples. Achieving these two goals might require providing a dormancy period—perhaps 6 to 12 months after the first publication on a particular sample growth experiment—when the grower would possess right of first refusal for a sample measurement proposal. After this period, samples would become subject to the normal network proposal procedures.

5.               Intellectual property rights. Details of intellectual property ownership and intellectual property rights would be developed by the network’s external scientific advisory board in collaboration with the federal funding agencies and the network administrator.

6.               Attribution. The guiding principle regarding the attribution of credit for research accomplishments would be that of collaboration. Specifically, sample provisioning by the network would be viewed as a collaborative activity, and the network scientists would be afforded credit and coauthorship

normally accorded to collaborators. Rules on collaboration are addressed in Section 02.2 of the “American Physical Society Guidelines for Professional Conduct,” which includes the following statement: “Authorship should be limited to those who have made a significant contribution to the concept, design, execution or interpretation of the research study. All those who have made significant contributions should be offered the opportunity to be listed as authors.”

7.               Reporting requirements. The network would provide quarterly updates of its activities to the external scientific advisory board and issue an annual report of all published research conducted under its auspices. The research reported would involve internal as well as collaborative activities.

Network for Computational Nanotechnology (NCN)

ABSTRACT

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.
As a working definition of interdisciplinary research, we refer you to the definition set forth in a National Academies’ report*:

“Interdisciplinary research is a mode of research by teams or individuals that integrate information, data, techniques, tools, perspectives, concepts, and/or theories from two or more disciplines or bodies of specialized knowledge to advance fundamental understanding or to solve problems whose solutions are beyond the scope of a single discipline or area of research practice.”