Theory, modeling, and simulation on multiple scales for nanotechnology applications, 2010 TAPPI International Conference on Nanotechnology for the Forest Product Industry



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The properties of objects, phenomena, and processes down at nanoscale become profoundly different from those described by the conventional, macroscopic laws governing the behavior of continuous media and materials. Functional features of nanostructures all stem from microscopic properties of the atoms and chemical groups they are built of, but manifest on length scale from one to hundreds nanometers and time scale up to microseconds and more. This includes also nanosystems and processes in fluid phase and in solution, a basis of a wide range of important technological applications. By changing a composition and fabrication protocol, the properties of nanostructures and processes involving them can be tuned up, which constitues a big promise of nanotechnology on unprecedented control over the properties of nanomaterials and nanosystems, as outlined by Richard Feynman in his visionary talk on 29 December 1959 at the annual meeting of the American Physical Society: "There's Plenty of Room at the Bottom - An Invitation to Enter a New Field of Physics." Explicit molecular modeling of such nanosystems would involve millions and billions of molecules is by far not feasible in a brute force approach using ab initio methods and molecular simulations. A proper way requires multiscale approaches coupling several levels of description, from electronic structure methods for the building blocks of the system and classical molecular simulations for critical aggregates to statistical-mechanical theories for their large assemblies and their mean properties in statistical ensemble over characteristic size and time scales, to eventually come up with macroscopic scale properties of the nanostructures and related processes showing up in "real observable world".

Author: Andriy Kovalenko
Theory, modeling, and simulation on multiple scales for nano
Theory, modeling, and simulation on multiple scales for nanotechnology applications, 2010 TAPPI International Conference on Nanotechnology for the Forest Product Industry
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