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Molecular Modeling and Multiscaling Issues for Electronic Material Applications (Hardcover, 2012)
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Molecular Modeling and Multiscaling Issues for Electronic Material Applications (Hardcover, 2012)
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"Molecular Modeling and Multiscaling Issues for Electronic Material
Applications" provides a snapshot on the progression of molecular
modeling in the electronics industry and how molecular modeling is
currently being used to understand material performance to solve
relevant issues in this field. This book is intended to introduce
the reader to the evolving role of molecular modeling, especially
seen through the eyes of the IEEE community involved in material
modeling for electronic applications. Part I presents the role that
quantum mechanics can play in performance prediction, such as
properties dependent upon electronic structure, but also shows
examples how molecular models may be used in performance
diagnostics, especially when chemistry is part of the performance
issue. Part II gives examples of large-scale atomistic methods in
material failure and shows several examples of transitioning
between grain boundary simulations (on the atomistic level)and
large-scale models including an example of the use of
quasi-continuum methods that are being used to address multiscaling
issues. Part III is a more specific look at molecular dynamics in
the determination of the thermal conductivity of carbon-nanotubes.
Part IV covers the many aspects of molecular modeling needed to
understand the relationship between the molecular structure and
mechanical performance of materials. Finally, Part V discusses the
transitional topic of multiscale modeling and recent developments
to reach the submicronscale using mesoscale models, including
examples of direct scaling and parameterization from the atomistic
to the coarse-grained particle level.
"
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