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Nanomaterials Theory Institute (NTI)

Nanomaterials Theory Institute (NTI). Vision To be a leading nanomaterials modeling Center in the world, addressing the most outstanding problems in theoretical and computational nanoscience

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Nanomaterials Theory Institute (NTI)

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  1. Nanomaterials Theory Institute (NTI) • Vision • To be a leading nanomaterials modeling Center in the world, addressing the most outstanding problems in theoretical and computational nanoscience • To capitalize on the human resources in national labs, universities and industry to achieve this goal • To perform frontier research in nanoscience that is strongly integrated with the CNMS experimental programs • To advance the theory and computational methodologies needed for understanding nanoscale science and exploiting nanotechnology BESAC Feb 27, 2001

  2. Nanomaterials Theory Institute (NTI) • Scope • Engage four classes of problems • Experiment drives theory agenda • Many problems in this class - e.g., neutron scattering • Equal partner with experiment • E.g., molecular electronics • Theory drives experiment • E.g., quantum computing • New theory paradigm or methods developed to underpin understanding • E.g., multiscale methods development • NTI approach to each focus area • Build multi-institutional multi-disciplinary team consisting of lab, university and industrial partners • Utilize ORNL high-performance computing facilities and expertise (Center for Computational Sciences) BESAC Feb 27, 2001

  3. Science-Driven Design and Synthesis • Pervasive use of molecularmodeling • Electronic structure calculations • Atomistic simulation • Mesoscale methods • Roles • Identify target materials • Characterize targets virtually • Develop and optimizesynthesis paths • Virtual experiments BESAC Feb 27, 2001

  4. Science-Driven Design and Synthesis Templated nano-porous materials (NCSU/ORNL/UTK) Molecular electronics: benzene-dithiol molecules attached to gold atoms (ORNL/UTK) Inhomogeneous distribution of magnetic moment in a CuNi alloy (ORNL) Images at left courtesy of Hybrid Plastics Polymer nanocomposites with cross-linked polymer-functionalized polyhedral oligomeric silsesquioxanes molecules (NSF NIRT UTK/Mich/UVa) BESAC Feb 27, 2001

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