NSF 00-36
DEADLINE DATE: APRIL 10, 2000
NATIONAL SCIENCE FOUNDATION
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SUMMARY OF PROGRAM REQUIREMENTS
General Information Program Name: Nanoscale Modeling and Simulation – Small Group Initiative Short Description/Synopsis of Program: The Division of Engineering Education and Centers, in collaboration with the other divisions in the Directorate for Engineering, announces a small-group (3-5 researchers each) initiative on research in engineering modeling and simulation at the nanoscale, with a focus on transdisciplinary research among various disciplines (physics, chemistry, biology, material science, engineering, thermodynamics, mechanics, electronics, and others) and areas of nanoscale relevance (nanostructured materials, nanodevices, large surface area structures, optoelectronics, synthesis, processing and manufacturing, instrumentation, environment, and others). Currently, modeling at the nanoscale is generally constrained at the level of single phenomenon and small systems. However, it is critical to consider the interplay of coupled and time-dependent phenomena in larger atomistic and molecular systems. The purpose of this initiative is to develop a knowledge base of the interplay of multiphenomena at multiscales by encouraging synergistic interaction among research groups with different areas of interest in nanoscale modeling and simulation. The goal is to support three to five groups, each focusing on a set of coupled phenomena over a few length scales and a set of methodologies. The intent of the overall initiative is to support an assemblage of groups that cover a broad range of phenomena and processes in key areas. NSF expects that a synergistic relationship among the funded groups will develop over time. Funded groups will be selected to span a complementary range of disciplines and methodologies. Cognizant Program Officers: Mike Roco, mroco@nsf.gov , 703-306-1370I. INTRODUCTION Nanotechnology arises from the exploitation of physical, chemical and biological properties of systems that are intermediate in size between isolated atoms/molecules and bulk materials, where phenomena length scales become comparable to the size of the structure. The discovery of novel properties, phenomena and processes at the ‘nano’ scale, from about 1 to 100 nm, and the development of new experimental and theoretical tools in the last few years for investigating these structures, provides fresh opportunities for scientific and technology developments in nanoparticles, nanostructured materials and nanodevices. A critical issue for nanotechnology is the ability to understand, model and simulate the behavior of the small structures and to make the connection between structure, properties and functions. Most nanosystems are too small for direct measurements, too large to be described by current rigorous first principles in theoretical and in computational methods, exhibit too many fluctuations to be treated monolithically in time and space, and are too few to be described by a statistical ensemble (see Chapter 2 of the publication "Nanotechnology Research Directions, IWGN Workshop Report," NSTC, 1999, on the website http://www.nsf.gov/nano). Modeling and simulation methods at the nanoscale have originated from separate work in various disciplines and areas of relevance, but have arrived at the same time at the atomistic and molecular levels with, at times, similar governing equations. However, research efforts in nanoscale science and engineering are still relatively fragmented. More realistic simulations are needed to address multiscale and multiphenomena processes. There is a need for a multidisciplinary and system-oriented approach for the development of more generic models and simulation methods, achieved through the cross-fertilization of ideas across disciplines and the systematic flow of information among research groups. In addition, there is a need for the generic models and simulations developed to be made available to the nanoscale science and engineering community at large. II. PROGRAM DESCRIPTION This initiative encourages team approaches to modeling and simulation of processes in nanostructures and nanosystems in the belief that a synergistic blend of expertise is needed to make major headway. Hence, this initiative has the aim of fostering a set of small interdisciplinary groups of experts (each made up of 3-5 principal investigators) that collaborate among themselves, augmented by collaboration across the set of funded groups to stimulate interactions among physical, mathematical, chemical, biological and engineering disciplines. This focused initiative will support research on new modeling and simulation methods and their extension and use to more than one discipline and one field across scales and phenomena. Ideally, the applicant groups will have established expertise in a field of nanoscale simulation research and are seeking the capability to collaborate with other groups to extend this knowledge to other fields of relevance and to understand the implications of multiphenomena/multiscale challenges on modeling and simulation methodologies, and to collaborate with industry. When funded, these groups will have the opportunity to develop their methodologies, and assess, compare and disseminate the results with the other research groups funded by this initiative and with the larger nanoscale modeling community funded by NSF and other agencies. This initiative’s focus is on high-risk/high-gain research areas leading to the development of synergistic collaborations, networking, and educational outcomes. Each group proposing is expected to: