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
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.”
