Computer Simulation of Polymeric Materials

1. Front Matter

   Pages i-ix

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2. Introduction of Computer Simulation of Polymeric Materials

   1. Front Matter

      Pages 1-1

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   2. Expected Target of Polymer Simulation

      • Takeshi Aoyagi

      Pages 3-4

   3. Coarse-Grained Simulation

      • Takeshi Aoyagi

      Pages 5-12

3. OCTA: Mesoscale Polymer Simulation System

   1. Front Matter

      Pages 13-13

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   2. Overview of OCTA

      • Jun-ichi Takimoto, Takeshi Aoyagi

      Pages 15-27

   3. COGNAC: Coarse-Grained Molecular Dynamics Simulator

      • Takeshi Aoyagi

      Pages 29-65

   4. SUSHI: Density Functional Theory Simulator

      • Takashi Honda

      Pages 67-100

   5. PASTA and NAPLES: Rheology Simulator

      • Yuichi Masubuchi

      Pages 101-127

   6. MUFFIN: Multiphase Simulator

      • Taku Ozawa

      Pages 129-147

   7. KAPSEL: Colloidal Dispersion Simulator

      • Ryoichi Yamamoto, John Jairo Molina

      Pages 149-167

4. Examples of the Application of OCTA

   1. Front Matter

      Pages 169-169

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   2. Melt Viscoelasticity

      • Naoki Kobayashi

      Pages 171-177

   3. Crystallization of Polymers

      • Takashi Yamamoto

      Pages 179-188

   4. Polymer Blends: Bulk Property

      • Naoki Kobayashi

      Pages 189-199

   5. Polymer Blends: Interfacial Strength

      • Taku Ozawa

      Pages 201-210

   6. Composites: Morphology

      • Kenta Chaki, Taku Ozawa

      Pages 211-219

   7. Composites: Interfacial Strength

      • Taku Ozawa, Hiroya Nitta

      Pages 221-228

   8. Cross-Linked Rubber

      • Hiroshi Shima

      Pages 229-248

   9. Thermoplastic Elastomers

      • Takeshi Aoyagi

      Pages 249-267

This book is the first to introduce a mesoscale polymer simulation system called OCTA. With its name derived from "Open Computational Tool for Advanced material technology," OCTA is a unique software product, available without charge, that was developed in a project funded by Japanese government. OCTA contains a series of simulation programs focused on mesoscale simulation of the soft matter COGNAC, SUSHI, PASTA, NAPLES, MUFFIN, and KAPSEL. When mesoscale polymer simulation is performed, one may encounter many difficulties that this book will help to overcome. The book not only introduces the theoretical background and functions of each simulation engine, it also provides many examples of the practical applications of the OCTA system. Those examples include predicting mechanical properties of plastic and rubber, morphology formation of polymer blends and composites, the micelle structure of surfactants, and optical properties of polymer films. This volume is strongly recommended as a valuable resource for both academic and industrial researchers who work in polymer simulation.

• Polymer simulation
• Coarse-grained model
• Mesoscale simulation
• Multiscale simulation
• Soft material simulation

• Tokyo, Japan

  Japan Association for Chemical Innovation

The Japan Association for Chemical Innovation (JACI), a public interest incorporated association, is composed of members from the chemical industry, user industries, academia, and leading national research institutions in Japan. This public interest corporation carries out activities with the aim of promoting various projects with highly public nature concerning chemical technology innovation.

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