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This book shows how molecular modeling is used to understand materials and solve relevant problems. Coverage includes attempts to reach the atomistic and submicron scales, the relationship between structures and mechanical performance of materials.

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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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Part I Quantum Mechanics and Molecular Methods: Uses for Property Understanding.- Atomistic Simulations of Microelectronic Materials: Prediction of Mechanical, Thermal and Electrical Properties.- Using Molecular Modeling Trending to Understand Dielectric Susceptibility.- Understanding Cleaner Efficiency for BARC ("Bottom Anti-Reflective Coating") After Plasma Etch in Dual Damascene Structures Through the Practical Use of Molecular Modeling Trends.- Part II. Large scale atomistic methods and scaling methods to understand mechanical failure in metals.- Roles of grain boundaries in the strength of metals by using atomic simulations.- Semi Emprical Low Cycle Fatigue Crack Growth Analysis of Nanostructure Chip-To-Package Copper Interconnect Using Molecular Simulation.- Part III. Molecular scale modeling uses for Carbon Nanotube behavior.- Thermal conductivity of carbon nanotube under external mechanical stresses and moisture by molecular dynamics simulation.- Influence of Structural Parameters of Carbon Nanotubes on Their Thermal Conductivity - Numerical Assessment.- Part IV.Molecular methods to understand mechanical and physical properties.- The mechanical properties modeling of nano-scale materials by molecular dynamics.- Molecular design of SAM (Self-Assembled Monolayer) coupling agent for reliable interfaces by Molecular Dynamics Simulation.- Microelectronics Packaging Materials:Correlating Structure and Property using Molecular Dynamics Simulations.- PartV. Multiscale methods and perspectives.- Investigation of interfacial delamination in electronic packages.- Multiscale approach optimization on surface wettabilty change.- Glass Transition Analysis of Crosslinked Polymers -Numerical and Mesoscale Approach.- Mechanical Properties of an Epoxy, Modeled Using Particle Dynamics as Parameterized through Molecular Modeling.

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