NIRT: Modeling and Simulation Framework at the Nanoscale. Application to Process Simulation, Nanodevices, and Nanostructured Composites

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NIRT: Modeling and Simulation Framework at the NanoscaleAbstract This proposal was received in response to Nanoscale Science and Engineering initiative, NSF 02-148, category NIRT. The goal of the research effort is the development of a generalized multiscale modeling and simulation methodology for nanostructured material systems. Project efforts will include the development of (i) a mathematically rigorous multiscale modeling methodology capable of coupling behaviors from the atomic scale through full scale system, (ii) a computational simulation framework built around this methodology into which techniques for investigating behaviors at the various scales can be effectively integrated, and (iii) a proof of concept of the developed core technologies using synergetic interactions with experimental work currently under way at Rensselaer. The project will bring together researchers with complementary expertise in: nanomechanics, multibody dynamics, multiscale computational techniques, and computational engineering.Reliability of modeling and simulation at the nanoscale based on the formalism of adaptive hierarchical modeling is the key aspect of the project. Efforts will focus on the coupling of modeling methods applied at the atomic and continuum levels, including bridging of the appropriate time scales and integrating various physical phenomena. Specific consideration will be given to the estimates of modeling errors. These estimates will be based on a posteriori measurements that will be employed in new procedures for the adaptive selection of scales and methods applied throughout the space/time domain of the simulation. The core technologies developed will be incorporated into a component-based simulation framework. Building on advanced software technologies, this framework will efficiently support distributed parallel calculations on the evolving structures of adaptive multiscale simulations. To address the computational requirements of these simulations new numerical methods that reduce the computational effort of these simulations will be developed. This effort is expected to impact science and industry's ability to model, analyze, and understand a vast array of nanomaterials used in applications, such as engines, lightweight components used in the aerospace and automotive industries, and coupled electro-mechanical devices (sensors). These applications represent enabling technologies for major U.S industries. Solid theoretical foundations and associated simulation capabilities are needed to support the breakthrough developments central to the growth of these industries. This project will take advantage of the faculty, programs and facilities being supported through the Rensselaer Strategic Plan. The program will also develop new interdisciplinary graduate and short courses in multiscale modeling with applications to nanotechnology in order to train a generation of scientists and engineers with superior mathematical and technological skills.