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Support the Department: Weeg Professorship
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Emerging Models and Technologies for Multi-scale Modeling and Simulations of Nano-structured Material Formations and Property Predictions
Prof. Jun Ni
Department of Radiology
The University of Iowa
Friday, January 30, 2009
4:00-5:00pm, 140 SH
Abstract
Modeling and simulations of materials formation for understanding a
given material's microscopic structure and final properties have
spawned significant advances in today's explorations of new
nano-materials and devices. This presentation reports an ongoing
NSF-CISE-CCF project in which a large-scale microscopic and
macroscopic model of crystallization/solidification of nano-structure
materials is developed. This research assists to solve many challenges
in the modeling and simulation of nano-structure material formation and
final property prediction using computational technologies. The model
is built upon descriptions of physical and chemical phenomena on
microscopic (molecular), meso-scale, and macroscopic levels. The model
begins with the atomic/molecular interactions for the origin of
nucleation by using parallel molecular dynamics (MD). The model takes
into consideration the mechanism of nano-scale crystallization,
nano-particle and nano-crystal formation, and their growth, by using
microscopic kinetics to account for the topology of the microstructure
of nano-crystals and microscopic interfacial phenomena at the
meso-level. The model includes the considerations of thermal dynamics
and the equilibrium theory to account for the microscopic liquid-state
precipitation and/or segregation, local thermal and special
non-equilibriums, microstructure transition, particles and
interactions, and phase change. The model also includes the modeling
of macroscopic transport phenomena in terms of heat/special transfer,
convective flow, double diffusive effects, macro-segregation, final
property distributions (physical, chemical, and mechanical), and
various defects at a macroscopic level. The proposed computational
infrastructure model fully lies in the large-scale parallel computing
technologies bred by national cyberinfrastructure. Numerous tasks for
the model computations are distributed across multiple computing
platforms connected by high-speed networks, while each task executes a
parallel computation; thus increasing computational power for the
challenging problem.
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