Molecular modeling and multiscaling issues for electronic material applications

Volume 1 : 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. This book also: Discusses multiscale modeling of materials at the mesoscale Covers atomistic modeling of mechanical properties Provides practical examples for engineers interested in molecular modeling using simulations drawn from electronic packaging, dielectric materials, and thermal and mechanical properties Molecular Modeling and Multiscaling Issues for Electronic Material Applications is an ideal book for molecular modelers interested in the applications of molecular modeling to electronic materials.Volume 2 : This book offers readers a snapshot of the progression of molecular modeling in the electronics industry and how molecular modeling is currently being used to understand materials to solve relevant issues in this field. The reader is introduced to the evolving role of molecular modeling, especially seen from the perspective of the IEEE community and modeling in electronics. This book also covers the aspects of molecular modeling needed to understand the relationship between structures and mechanical performance of materials. The authors also discuss the transitional topic of multiscale modeling and recent developments on the atomistic scale and current attempts to reach the submicron scale, as well as the role that quantum mechanics can play in performance prediction. This book also: Discusses multiscale modeling of materials at the mesoscale Highlights current state-of-the-art, novel research topics and achievements in the area of molecular modelling and multiscaling problems of electronic materials and their applications as well as atomistic modeling of mechanical properties Provides practical examples for engineers interested in molecular modeling using simulations drawn from electronic packaging, dielectric materials, and thermal and mechanical propertie