Molecular Modeling And Multiscaling Issues For Electronic Material Applications

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 aims to provide a comprehensive reference into the critical subject of failure and degradation in organic materials, used in optoelectronics and microelectronics systems and devices. Readers in different industrial sectors, including microelectronics, automotive, lighting, oil/gas, and petrochemical will benefit from this book. Several case studies and examples are discussed, which readers will find useful to assess and mitigate similar failure cases. More importantly, this book presents methodologies and useful approaches in analyzing a failure and in relating a failure to the reliability of materials and systems.

This book presents a comprehensive overview of nanoscale electronics and systems packaging, and covers nanoscale structures, nanoelectronics packaging, nanowire applications in packaging, and offers a roadmap for future trends. Composite materials are studied for high-k dielectrics, resistors and inductors, electrically conductive adhesives, conductive "inks," underfill fillers, and solder enhancement. The book is intended for industrial and academic researchers, industrial electronics packaging engineers who need to keep abreast of progress in their field, and others with interests in nanotechnology. It surveys the application of nanotechnologies to electronics packaging, as represented by current research across the field.

This open access book presents the novel concept of plaston, which accounts for the high ductility or large plastic deformation of emerging high-performance structural materials, including bulk nanostructured metals, hetero-nanostructured materials, metallic glasses, intermetallics, and ceramics. The book describes simulation results of the collective atomic motion associated with plaston, by computational tools such as first-principle methods with predictive performance and large-scale atom-dynamics calculations. Multi-scale analyses with state-of-the art analytical tools nano/micro pillar deformation and nano-indentation experiments are also described. Finally, through collaborative efforts of experimental and computational work, examples of rational design and development of new structural materials are given, based on accurate understanding of deformation and fracture phenomena. This publication provides a valuable contribution to the field of structural materials research.

Computational molecular and materials modeling has emerged to deliver solid technological impacts in the chemical, pharmaceutical, and materials industries. It is not the all-predictive science fiction that discouraged early adopters in the 1980s. Rather, it is proving a valuable aid to designing and developing new products and processes. People create, not computers, and these tools give them qualitative relations and quantitative properties that they need to make creative decisions. With detailed analysis and examples from around the world, Applying Molecular and Materials Modeling describes the science, applications, and infrastructures that have proven successful. Computational quantum chemistry, molecular simulations, informatics, desktop graphics, and high-performance computing all play important roles. At the same time, the best technology requires the right practitioners, the right organizational structures, and - most of all - a clearly understood blend of imagination and realism that propels technological advances. This book is itself a powerful tool to help scientists, engineers, and managers understand and take advantage of these advances.

Fundamentals of Multiscale Modeling of Structural Materials provides a robust introduction to the computational tools, underlying theory, practical applications, and governing physical phenomena necessary to simulate and understand a wide-range of structural materials at multiple time and length scales. The book offers practical guidelines for modeling common structural materials with well-established techniques, outlining detailed modeling approaches for calculating and analyzing mechanical, thermal and transport properties of various structural materials such as metals, cement/concrete, polymers, composites, wood, thin films, and more.Computational approaches based on artificial intelligence and machine learning methods as complementary tools to the physics-based multiscale techniques are discussed as are modeling techniques for additively manufactured structural materials. Special attention is paid to how these methods can be used to develop the next generation of sustainable, resilient and environmentally-friendly structural materials, with a specific emphasis on bridging the atomistic and continuum modeling scales for these materials. Synthesizes the latest cutting-edge computational multiscale modeling techniques for an array of structural materials Emphasizes the foundations of the field and offers practical guidelines for modeling material systems with well-established techniques Covers methods for calculating and analyzing mechanical, thermal and transport properties of various structural materials such as metals, cement/concrete, polymers, composites, wood, and more Highlights underlying theory, emerging areas, future directions and various applications of the modeling methods covered Discusses the integration of multiscale modeling and artificial intelligence

This book stems from the American Chemical Society symposium, Large Scale Molecular Dynamics, Nanoscale, and Mesoscale Modeling and Simulation: Bridging the Gap, that delved into the latest methodologies and applications for largescale, multiscale, and mesoscale modeling and simulation. It presents real-world applications of simulated and synthesized materials, including organic-, inorganic-, bio-, and nanomaterials, and helps readers determine the best method for their simulation. It gets novices up to speed quickly and helps experienced practitioners discover novel approaches and alternatives.