NSF-ITR-(ASE)-(sim+int+dmc) "Geometry, Order and Packing: New Computational and Analytical Tools"

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This award was made on a proposal submitted to the Division of Materials Research under the Information Technology Research solicitation NSF-04-012. Research activities covered by this award fall under the National Priority Area, "Advances in Science and Engineering," and the Technical Focus Areas, "Innovation in Computational Modeling or Simulation in Research" and "Innovative approaches to integration of data, models, communications, and Integration of computing and human-computing interfaces."This awards supports computational research and education to develop computational and analytical tools for investigating various interdisciplinary problems involving geometry, order and packing. This will be accomplished by leveraging the power made available by information technology research tools. The PI will develop high-confidence, extensible and reusable software that will be applied to study: 1. Ground states of crystals on representative geometries: torus, spherical cap, minimal surfaces, and under different external conditions (pressure, clamped ends, etc..).2. Folding of crystalline Langmuir monolayers under compression.3. Transformation pathways of the HK-97 virus.4. Effects of internal disorder in two-dimensional crystals, with Sphingomyelin monolayers as a concrete paradigm.The PI will also apply differential geometry tools from the theory of topological defects to develop a new analytical description for problems involving order and geometry. This will be applied to the problems above, as well as to obtain an analytical characterization of crystalline ground states in the limit of large number of particles.Integration of research and education: The research proposed in this project is naturally linked to the following broader impact activities:o Opportunities for students in a field where traditional boundaries between disciplines have been removed: Students will join an interdisciplinary environment that will train a workforce with strong, yet transferable skills.o Opportunities for undergraduate students in research, with special emphasis on first generation and rural background college students: The PI will commit to having at least two undergraduate students permanently working in the group.o Developing course-work material: Multimedia material describing aspects of the mechanical properties of solids for undergraduate and graduate education will be developed.Enhance Infrastructure for Research and Education: The PI will establish a permanent collaboration with the Ames laboratory and introduce start-of-the art information technology tools.Broad dissemination to enhance scientific, technological impact and benefits to society at large: The PI will provide new powerful software available to the scientific community.%%%This award was made on a proposal submitted to the Division of Materials Research under the Information Technology Research solicitation NSF-04-012. Research activities covered by this award fall under the National Priority Area, "Advances in Science and Engineering," and the Technical Focus Areas, "Innovation in Computational Modeling or Simulation in Research" and "Innovative approaches to integration of data, models, communications, and Integration of computing and human-computing interfaces."This awards supports computational research and education to develop computational and analytical tools for investigating various interdisciplinary problems involving geometry, order and packing. This will be accomplished by leveraging the power made available by information technology research tools. This work is motivated by the study of how particles arrange themselves in ordered ways on curved surfaces. This leads to crystalline structures with topological defects. The PI plans to study specific realizations of crystals on curved surfaces, including: the structure and structural transformations of virus protein coats, the folding and bending of single crystalline layers and model systems for biological membranes. The research program combines visualization, algorithm design, structural biology and condensed matter physics. The PI aims to create computational and visualization tools that will allow detailed quantitative predictions on a variety of problems, like those above, for which no efficient techniques are currently available. Integration of research and education: The research proposed in this project is naturally linked to the following broader impact activities:o Opportunities for students in a field where traditional boundaries between disciplines have been removed: Students will join an interdisciplinary environment that will train a workforce with strong, yet transferable skills.o Opportunities for undergraduate students in research, with special emphasis on first generation and rural background college students: The PI will have at least two undergraduate students permanently working in the group.o Developing course-work material: Multimedia material describing aspects of the mechanical properties of solids for undergraduate and graduate education will be developed.Enhance Infrastructure for Research and Education: The PI will establish a permanent collaboration with the Ames laboratory and introduce start-of-the art information technology tools.Broad dissemination to enhance scientific, technological impact and benefits to society at large: The PI will provide new powerful software available to the scientific community.***