Molecular Modeling and Multiscaling Issues for Electronic Material Applications

1. Front Matter

   Pages i-xi

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2. Quantum Mechanics and Molecular Methods: Uses for Property Understanding

   1. Front Matter

      Pages 1-2

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3. Quantum Mechanics and Molecular Methods: Uses for property understanding

   1. Atomistic Simulations of Microelectronic Materials: Prediction of Mechanical, Thermal, and Electrical Properties

      • V. Eyert, A. Mavromaras, D. Rigby, W. Wolf, M. Christensen, M. Halls et al.

      Pages 3-24

   2. Using Molecular Modeling Trending to Understand Dielectric Susceptibility in Dielectrics for Display Applications

      • Nancy Iwamoto, Ahila Krishnamoorthy, Edward W. Rutter Jr

      Pages 25-37

   3. Understanding Cleaner Efficiency for BARC (“Bottom Anti-Reflective Coating”) After Plasma Etch in Dual Damascene Structures Through the Practical Use of Molecular Modeling Trends

      • Nancy Iwamoto, Deborah Yellowaga, Amy Larson, Ben Palmer, Teri Baldwin-Hendricks

      Pages 39-52

4. Large-Scale Atomistic Methods and Scaling Methods to Understand Mechanical Failure in Metals

   1. Front Matter

      Pages 53-53

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5. Large scale atomistic methods and scaling methods to understand mechanical failure in metals

   1. Roles of Grain Boundaries in the Strength of Metals by Using Atomic Simulations

      • Tomotsugu Shimokawa

      Pages 55-75

   2. Semi Emprical Low Cycle Fatigue Crack Growth Analysis of Nanostructure Chip-To-Package Copper Interconnect Using Molecular Simulation

      • S. Koh, A. Saxena, Willem Van Driel, G. Q. (Kouchi) Zhang, R. Tummala

      Pages 77-90

6. Molecular Scale Modeling Uses for Carbon Nanotube Behavior

   1. Front Matter

      Pages 91-92

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7. Molecular scale modeling uses for Carbon Nanotube behavior

   1. Thermal Conductivity of Carbon Nanotube Under External Mechanical Stresses and Moisture by Molecular Dynamics Simulation

      • H. Fan, K. Zhang, M. M. F. Yuen

      Pages 93-99

   2. Influence of Structural Parameters of Carbon Nanotubes on their Thermal Conductivity: Numerical Assessment

      • Bartosz Platek, Tomasz Falat, Jan Felba

      Pages 101-112

8. Molecular Methods to Understand Mechanical and Physical Properties

   1. Front Matter

      Pages 113-114

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9. Molecular methods to understand mechanical and physical properties

   1. The Mechanical Properties Modeling of Nano-Scale Materials by Molecular Dynamics

      • C. Yuan, W. D. van Driel, R. Poelma, G. Q. (Kouchi) Zhang

      Pages 115-131

   2. Molecular Design of Self-Assembled Monolayer (SAM) Coupling Agent for Reliable Interfaces by Molecular Dynamics Simulation

      • C. K. Y. Wong, H. Fan, G. Q. (Kouchi) Zhang, M. M. F. Yuen

      Pages 133-148

   3. Microelectronics Packaging Materials: Correlating Structure and Property Using Molecular Dynamics Simulations

      • Ole Hölck, Bernhard Wunderle

      Pages 149-186

10. Multiscale Methods and Perspectives

    1. Front Matter

       Pages 187-188

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11. Multiscale methods and perspectives

    1. Investigation of Interfacial Delamination in Electronic Packages

       • H. Fan, M. M. F. Yuen

       Pages 189-201

    2. A Multiscale Approach to Investigate Wettability of Surfaces with Designed Coating

       • E. K. L. Chan, H. Fan, M. M. F. Yuen

       Pages 203-212

    3. Glass Transition Analysis of Cross-Linked Polymers: Numerical and Mesoscale Approach

       • Sebastian J. Tesarski, Artur Wymyslowski

       Pages 213-230

    4. Investigation of Coarse-Grained Mesoscale Molecular Models for Mechanical Properties Simulation, as Parameterized Through Molecular Modeling

       • Nancy Iwamoto

       Pages 231-249

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.

• Atomistic scale
• Electronic Materials
• Molecular Modeling
• Multiscale Modeling
• Quantum Mechanics

• Honeywell Specialty Materials, Sunnyvale, USA

  Nancy Iwamoto

• , Department of Mechanical Engineering, Hong Kong University of Science and Tech, Kowloon, Hong Kong SAR

  Matthew M.F. Yuen

• , Philips Innovation Campus Shanghai, Philips Investment Co. Ltd., Shanghai, China, People's Republic

  Haibo Fan

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