1 / 4

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

zulema
Télécharger la présentation

Nanomaterials Theory Institute (NTI)

An Image/Link below is provided (as is) to download presentation Download Policy: Content on the Website is provided to you AS IS for your information and personal use and may not be sold / licensed / shared on other websites without getting consent from its author. Content is provided to you AS IS for your information and personal use only. Download presentation by click this link. While downloading, if for some reason you are not able to download a presentation, the publisher may have deleted the file from their server. During download, if you can't get a presentation, the file might be deleted by the publisher.

E N D

Presentation Transcript

  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

More Related